MiMeDB: Showing metabocard for N-hexacosanylsphinganine (MMDBc0033062)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:33:05 UTC

Update Date

2024-04-30 19:59:52 UTC

Metabolite ID

MMDBc0033062

Metabolite Identification

Common Name

N-hexacosanylsphinganine

Description

N-Hexacosanylsphinganine is a ceramide (a sphingolipid). Ceramides are found in high concentrations within the cell membrane of cells. Ceramides are composed of a sphingosine and a fatty acid. Ceramides are found in high concentrations within the cell membrane of cells. Caramides are known to promote transport of secretory vesicles from the ER to the Golgi apparatus. Sphingolipids like ceramide play import roles in lipid rafts which in yeast are responsible for delivering and sorting membrane bound proteins. Lipid rafts also play roles in membrane fusion during mating.[PMID: 16730802 ]‚Üµ

‚Üµ

‚ÜµThere are three major pathways of ceramide generation. The sphingomyelinase pathway uses an enzyme to breakdown IPC, MIPC and M(IP)2C in the cell membrane and release ceramide. The de novo pathway creates ceramide from less complex molecules. Ceramide generation can also occur through breakdown of complex sphingolipids that are ultimately broken down into sphingosine, which is then reused by reacylation to form ceramide. This latter pathway is termed the Salvage pathway.[Wikipedia, PMID: 16730802 ]‚Üµ

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241201542D          

 48 47  0  0  1  0            999 V2000
   20.8179   -3.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0988   -2.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3889   -3.3474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6699   -2.9429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9600   -3.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2410   -2.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5312   -3.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8120   -2.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1022   -3.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3832   -2.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6734   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9543   -3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2444   -3.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5254   -3.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8156   -3.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0965   -3.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3867   -3.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6676   -3.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6607   -2.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3982   -4.1724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9577   -3.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8231   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5376   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2520   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9665   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6811   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3955   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1099   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8244   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5389   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2533   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9679   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6823   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3968   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1113   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8258   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5402   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2548   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9692   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6837   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6837   -5.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5363   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217   -4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
  4 19  1  1  0  0  0
  3 20  1  6  0  0  0
 21 18  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 20  1  0  0  0  0
 45 46  2  0  0  0  0
 47 22  1  0  0  0  0
 48 47  1  0  0  0  0
M  END

HMDB0011771
     RDKit          3D
Cer(d18:0/26:0)
137136  0  0  0  0  0  0  0  0999 V2000
    8.9842   -2.7900   -1.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8101   -3.9970   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5424   -3.8967    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5962   -2.6759    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3268   -2.5955    1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648   -1.3489    2.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122   -1.2626    3.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0737   -0.0605    4.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1708    1.2182    3.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087    2.4481    4.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742    2.7754    5.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428    3.1210    4.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657    2.2304    3.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    1.0682    4.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479    0.1421    3.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    0.8538    2.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784   -0.0460    2.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060   -1.1251    2.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -1.9727    2.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837   -3.0494    2.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5732   -2.6605    3.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7885   -1.8221    3.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6804   -0.4908    3.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0528    0.1960    3.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0349    1.5439    2.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9460    1.3512    1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2071    0.1965    0.7805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5952    2.3632    0.3097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5673    2.1145   -1.1259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0499    3.3198   -1.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3626    3.6599   -1.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1854    1.7600   -1.6029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7823    0.5811   -0.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282    2.8334   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171    2.5080   -1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    3.6034   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766    3.3700   -1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    2.0797   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5013    1.9109   -1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    1.8853   -3.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897    0.7587   -3.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9832    0.8797   -5.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561   -0.1669   -6.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196   -0.1294   -5.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010   -1.1931   -6.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   -1.0054   -8.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803    0.3389   -8.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    0.4627   -8.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144   -2.2291   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1383   -2.0990   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1729   -3.0842   -2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6497   -4.0509    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8193   -4.9137   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6466   -3.8422   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4769   -4.7809    0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5946   -1.7688    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5098   -2.6589    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674   -2.5698    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2822   -3.4901    2.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923   -0.4814    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647   -1.4041    3.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -1.1601    2.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156   -2.2030    4.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893   -0.1596    5.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660   -0.0642    5.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795    1.1562    2.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1904    1.1340    3.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9239    2.3217    5.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273    3.3436    3.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925    3.6363    5.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098    1.9169    6.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    4.1203    4.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196    3.5216    5.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766    1.9776    2.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334    2.8571    3.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153    0.4552    4.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    1.4155    5.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324   -0.3591    2.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346   -0.6432    4.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357    1.7271    2.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3873    1.2916    3.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    0.5804    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119   -0.5059    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -0.7533    3.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853   -1.8137    3.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006   -1.4490    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -2.5526    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403   -3.6134    2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -3.7517    3.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9106   -2.3064    4.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9502   -3.6552    4.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2799   -1.6885    4.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5780   -2.4686    3.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9077    0.1109    3.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4680   -0.5167    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8731   -0.4197    3.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1872    0.3175    4.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9786    2.0626    2.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1819    2.1424    3.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3497    3.3176    0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2640    1.2445   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4131    4.1938   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0284    3.1489   -2.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7178    3.0251   -0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2273    1.6437   -2.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5977   -0.1483   -1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503    3.8396   -1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1951    2.8173   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902    2.3956   -2.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    1.5035   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220    3.6411   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2533    4.5407   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    3.5111   -2.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1221    4.1940   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735    1.2534   -1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    2.0368   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    2.7609   -1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    0.9859   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265    2.8141   -3.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604    1.6640   -3.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000    0.8747   -3.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -0.2391   -3.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    0.8196   -5.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523    1.8658   -5.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387    0.0974   -7.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432   -1.1938   -5.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    0.8599   -6.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565   -0.3016   -4.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -1.1562   -6.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559   -2.2134   -6.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -1.1155   -8.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379   -1.7964   -8.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530    1.1611   -8.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861    0.3797   -9.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456    0.5082   -7.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9701    1.4548   -8.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2353   -0.3358   -8.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 12 73  1  0
 13 74  1  0
 13 75  1  0
 14 76  1  0
 14 77  1  0
 15 78  1  0
 15 79  1  0
 16 80  1  0
 16 81  1  0
 17 82  1  0
 17 83  1  0
 18 84  1  0
 18 85  1  0
 19 86  1  0
 19 87  1  0
 20 88  1  0
 20 89  1  0
 21 90  1  0
 21 91  1  0
 22 92  1  0
 22 93  1  0
 23 94  1  0
 23 95  1  0
 24 96  1  0
 24 97  1  0
 25 98  1  0
 25 99  1  0
 28100  1  0
 29101  1  1
 30102  1  0
 30103  1  0
 31104  1  0
 32105  1  6
 33106  1  0
 34107  1  0
 34108  1  0
 35109  1  0
 35110  1  0
 36111  1  0
 36112  1  0
 37113  1  0
 37114  1  0
 38115  1  0
 38116  1  0
 39117  1  0
 39118  1  0
 40119  1  0
 40120  1  0
 41121  1  0
 41122  1  0
 42123  1  0
 42124  1  0
 43125  1  0
 43126  1  0
 44127  1  0
 44128  1  0
 45129  1  0
 45130  1  0
 46131  1  0
 46132  1  0
 47133  1  0
 47134  1  0
 48135  1  0
 48136  1  0
 48137  1  0
M  END


  Mrv0541 02241201542D          

 48 47  0  0  1  0            999 V2000
   20.8179   -3.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0988   -2.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3889   -3.3474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6699   -2.9429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9600   -3.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2410   -2.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5312   -3.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8120   -2.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1022   -3.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3832   -2.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6734   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9543   -3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2444   -3.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5254   -3.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8156   -3.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0965   -3.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3867   -3.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6676   -3.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6607   -2.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3982   -4.1724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9577   -3.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8231   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5376   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2520   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9665   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6811   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3955   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1099   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8244   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5389   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2533   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9679   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6823   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3968   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1113   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8258   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5402   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2548   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9692   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6837   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6837   -5.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5363   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217   -4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
  4 19  1  1  0  0  0
  3 20  1  6  0  0  0
 21 18  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 20  1  0  0  0  0
 45 46  2  0  0  0  0
 47 22  1  0  0  0  0
 48 47  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033062

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H89NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h42-43,46-47H,3-41H2,1-2H3,(H,45,48)/t42-,43+/m0/s1

> <INCHI_KEY>
NWERZHCPHDHUMO-WZYYJWNZSA-N

> <FORMULA>
C44H89NO3

> <MOLECULAR_WEIGHT>
680.1824

> <EXACT_MASS>
679.684245719

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
95.1569415799255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacosanamide

> <ALOGPS_LOGP>
10.35

> <JCHEM_LOGP>
15.517055990333331

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.492196702047824

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.831978572939391

> <JCHEM_PKA_STRONGEST_BASIC>
0.033682907246806226

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
210.8231

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C26DH cer

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011771
     RDKit          3D
Cer(d18:0/26:0)
137136  0  0  0  0  0  0  0  0999 V2000
    8.9842   -2.7900   -1.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8101   -3.9970   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5424   -3.8967    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5962   -2.6759    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3268   -2.5955    1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648   -1.3489    2.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122   -1.2626    3.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0737   -0.0605    4.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1708    1.2182    3.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087    2.4481    4.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742    2.7754    5.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428    3.1210    4.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657    2.2304    3.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    1.0682    4.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479    0.1421    3.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    0.8538    2.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784   -0.0460    2.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060   -1.1251    2.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -1.9727    2.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837   -3.0494    2.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5732   -2.6605    3.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7885   -1.8221    3.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6804   -0.4908    3.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0528    0.1960    3.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0349    1.5439    2.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9460    1.3512    1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2071    0.1965    0.7805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5952    2.3632    0.3097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5673    2.1145   -1.1259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0499    3.3198   -1.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3626    3.6599   -1.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1854    1.7600   -1.6029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7823    0.5811   -0.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282    2.8334   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171    2.5080   -1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    3.6034   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766    3.3700   -1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    2.0797   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5013    1.9109   -1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    1.8853   -3.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897    0.7587   -3.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9832    0.8797   -5.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561   -0.1669   -6.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196   -0.1294   -5.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010   -1.1931   -6.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   -1.0054   -8.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803    0.3389   -8.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    0.4627   -8.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144   -2.2291   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1383   -2.0990   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1729   -3.0842   -2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6497   -4.0509    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8193   -4.9137   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6466   -3.8422   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4769   -4.7809    0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5946   -1.7688    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5098   -2.6589    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674   -2.5698    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2822   -3.4901    2.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923   -0.4814    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647   -1.4041    3.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -1.1601    2.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156   -2.2030    4.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893   -0.1596    5.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660   -0.0642    5.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795    1.1562    2.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1904    1.1340    3.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9239    2.3217    5.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273    3.3436    3.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925    3.6363    5.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098    1.9169    6.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    4.1203    4.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196    3.5216    5.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766    1.9776    2.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334    2.8571    3.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153    0.4552    4.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    1.4155    5.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324   -0.3591    2.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346   -0.6432    4.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357    1.7271    2.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3873    1.2916    3.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    0.5804    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119   -0.5059    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -0.7533    3.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853   -1.8137    3.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006   -1.4490    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -2.5526    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403   -3.6134    2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -3.7517    3.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9106   -2.3064    4.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9502   -3.6552    4.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2799   -1.6885    4.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5780   -2.4686    3.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9077    0.1109    3.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4680   -0.5167    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8731   -0.4197    3.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1872    0.3175    4.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9786    2.0626    2.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1819    2.1424    3.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3497    3.3176    0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2640    1.2445   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4131    4.1938   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0284    3.1489   -2.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7178    3.0251   -0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2273    1.6437   -2.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5977   -0.1483   -1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503    3.8396   -1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1951    2.8173   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902    2.3956   -2.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    1.5035   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220    3.6411   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2533    4.5407   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    3.5111   -2.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1221    4.1940   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735    1.2534   -1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    2.0368   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    2.7609   -1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    0.9859   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265    2.8141   -3.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604    1.6640   -3.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000    0.8747   -3.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -0.2391   -3.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    0.8196   -5.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523    1.8658   -5.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387    0.0974   -7.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432   -1.1938   -5.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    0.8599   -6.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565   -0.3016   -4.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -1.1562   -6.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559   -2.2134   -6.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -1.1155   -8.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379   -1.7964   -8.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530    1.1611   -8.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861    0.3797   -9.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456    0.5082   -7.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9701    1.4548   -8.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2353   -0.3358   -8.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 12 73  1  0
 13 74  1  0
 13 75  1  0
 14 76  1  0
 14 77  1  0
 15 78  1  0
 15 79  1  0
 16 80  1  0
 16 81  1  0
 17 82  1  0
 17 83  1  0
 18 84  1  0
 18 85  1  0
 19 86  1  0
 19 87  1  0
 20 88  1  0
 20 89  1  0
 21 90  1  0
 21 91  1  0
 22 92  1  0
 22 93  1  0
 23 94  1  0
 23 95  1  0
 24 96  1  0
 24 97  1  0
 25 98  1  0
 25 99  1  0
 28100  1  0
 29101  1  1
 30102  1  0
 30103  1  0
 31104  1  0
 32105  1  6
 33106  1  0
 34107  1  0
 34108  1  0
 35109  1  0
 35110  1  0
 36111  1  0
 36112  1  0
 37113  1  0
 37114  1  0
 38115  1  0
 38116  1  0
 39117  1  0
 39118  1  0
 40119  1  0
 40120  1  0
 41121  1  0
 41122  1  0
 42123  1  0
 42124  1  0
 43125  1  0
 43126  1  0
 44127  1  0
 44128  1  0
 45129  1  0
 45130  1  0
 46131  1  0
 46132  1  0
 47133  1  0
 47134  1  0
 48135  1  0
 48136  1  0
 48137  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      38.860  -6.219   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      37.518  -5.464   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      36.193  -6.248   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.850  -5.493   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.525  -6.278   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.183  -5.523   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.858  -6.308   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.516  -5.553   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.191  -6.338   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.849  -5.583   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.524  -6.368   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.181  -5.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.856  -6.398   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.514  -5.643   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.189  -6.427   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.847  -5.672   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.522  -6.457   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.180  -5.702   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      34.833  -3.953   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      36.210  -7.788   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      14.854  -6.487   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.201  -7.788   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.535  -8.558   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.869  -7.788   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.203  -8.558   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.536  -7.788   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.870  -8.558   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.204  -7.788   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.537  -8.558   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.871  -7.788   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.205  -8.558   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.538  -7.788   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.872  -8.558   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.206  -7.788   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.539  -8.558   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.873  -7.788   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.207  -8.558   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.540  -7.788   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.874  -8.558   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.208  -7.788   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      29.541  -8.558   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      30.875  -7.788   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      32.209  -8.558   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      33.543  -7.788   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      34.876  -8.558   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      34.876 -10.098   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.868  -8.558   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.534  -7.789   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21                                                       
CONECT   19    4                                                            
CONECT   20    3   45                                                       
CONECT   21   18                                                            
CONECT   22   23   47                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   20   46                                                  
CONECT   46   45                                                            
CONECT   47   22   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   94    0
END

COMPND    HMDB0011771
HETATM    1  C1  UNL     1       8.984  -2.790  -1.522  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.810  -3.997  -0.636  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.542  -3.897   0.208  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.596  -2.676   1.087  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.327  -2.596   1.918  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.365  -1.349   2.802  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.112  -1.263   3.626  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.074  -0.060   4.544  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.171   1.218   3.727  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.109   2.448   4.538  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.874   2.775   5.255  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.643   3.121   4.553  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.866   2.230   3.694  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.273   1.068   4.413  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.448   0.142   3.539  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.693   0.854   2.890  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.578  -0.046   2.050  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.206  -1.125   2.872  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.115  -1.973   2.007  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.784  -3.049   2.795  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.573  -2.661   3.967  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.788  -1.822   3.857  1.00  0.00           C  
HETATM   23  C23 UNL     1      -5.680  -0.491   3.204  1.00  0.00           C  
HETATM   24  C24 UNL     1      -7.053   0.196   3.414  1.00  0.00           C  
HETATM   25  C25 UNL     1      -7.035   1.544   2.695  1.00  0.00           C  
HETATM   26  C26 UNL     1      -6.946   1.351   1.232  1.00  0.00           C  
HETATM   27  O1  UNL     1      -7.207   0.196   0.781  1.00  0.00           O  
HETATM   28  N1  UNL     1      -6.595   2.363   0.310  1.00  0.00           N  
HETATM   29  C27 UNL     1      -6.567   2.115  -1.126  1.00  0.00           C  
HETATM   30  C28 UNL     1      -7.050   3.320  -1.884  1.00  0.00           C  
HETATM   31  O2  UNL     1      -8.363   3.660  -1.544  1.00  0.00           O  
HETATM   32  C29 UNL     1      -5.185   1.760  -1.603  1.00  0.00           C  
HETATM   33  O3  UNL     1      -4.782   0.581  -0.951  1.00  0.00           O  
HETATM   34  C30 UNL     1      -4.228   2.833  -1.164  1.00  0.00           C  
HETATM   35  C31 UNL     1      -2.817   2.508  -1.640  1.00  0.00           C  
HETATM   36  C32 UNL     1      -1.910   3.603  -1.170  1.00  0.00           C  
HETATM   37  C33 UNL     1      -0.477   3.370  -1.621  1.00  0.00           C  
HETATM   38  C34 UNL     1       0.081   2.080  -1.109  1.00  0.00           C  
HETATM   39  C35 UNL     1       1.501   1.911  -1.606  1.00  0.00           C  
HETATM   40  C36 UNL     1       1.587   1.885  -3.104  1.00  0.00           C  
HETATM   41  C37 UNL     1       0.790   0.759  -3.730  1.00  0.00           C  
HETATM   42  C38 UNL     1       0.983   0.880  -5.225  1.00  0.00           C  
HETATM   43  C39 UNL     1       0.256  -0.167  -6.017  1.00  0.00           C  
HETATM   44  C40 UNL     1      -1.220  -0.129  -5.795  1.00  0.00           C  
HETATM   45  C41 UNL     1      -1.901  -1.193  -6.621  1.00  0.00           C  
HETATM   46  C42 UNL     1      -1.662  -1.005  -8.101  1.00  0.00           C  
HETATM   47  C43 UNL     1      -2.180   0.339  -8.582  1.00  0.00           C  
HETATM   48  C44 UNL     1      -3.662   0.463  -8.337  1.00  0.00           C  
HETATM   49  H1  UNL     1       9.914  -2.229  -1.213  1.00  0.00           H  
HETATM   50  H2  UNL     1       8.138  -2.099  -1.489  1.00  0.00           H  
HETATM   51  H3  UNL     1       9.173  -3.084  -2.595  1.00  0.00           H  
HETATM   52  H4  UNL     1       9.650  -4.051   0.096  1.00  0.00           H  
HETATM   53  H5  UNL     1       8.819  -4.914  -1.240  1.00  0.00           H  
HETATM   54  H6  UNL     1       6.647  -3.842  -0.432  1.00  0.00           H  
HETATM   55  H7  UNL     1       7.477  -4.781   0.878  1.00  0.00           H  
HETATM   56  H8  UNL     1       7.595  -1.769   0.441  1.00  0.00           H  
HETATM   57  H9  UNL     1       8.510  -2.659   1.725  1.00  0.00           H  
HETATM   58  H10 UNL     1       5.467  -2.570   1.243  1.00  0.00           H  
HETATM   59  H11 UNL     1       6.282  -3.490   2.558  1.00  0.00           H  
HETATM   60  H12 UNL     1       6.392  -0.481   2.104  1.00  0.00           H  
HETATM   61  H13 UNL     1       7.265  -1.404   3.421  1.00  0.00           H  
HETATM   62  H14 UNL     1       4.239  -1.160   2.932  1.00  0.00           H  
HETATM   63  H15 UNL     1       4.916  -2.203   4.190  1.00  0.00           H  
HETATM   64  H16 UNL     1       5.989  -0.160   5.202  1.00  0.00           H  
HETATM   65  H17 UNL     1       4.166  -0.064   5.119  1.00  0.00           H  
HETATM   66  H18 UNL     1       4.380   1.156   2.960  1.00  0.00           H  
HETATM   67  H19 UNL     1       6.190   1.134   3.229  1.00  0.00           H  
HETATM   68  H20 UNL     1       5.924   2.322   5.344  1.00  0.00           H  
HETATM   69  H21 UNL     1       5.527   3.344   3.975  1.00  0.00           H  
HETATM   70  H22 UNL     1       4.092   3.636   5.979  1.00  0.00           H  
HETATM   71  H23 UNL     1       3.710   1.917   6.006  1.00  0.00           H  
HETATM   72  H24 UNL     1       2.857   4.120   4.001  1.00  0.00           H  
HETATM   73  H25 UNL     1       1.920   3.522   5.371  1.00  0.00           H  
HETATM   74  H26 UNL     1       2.277   1.978   2.699  1.00  0.00           H  
HETATM   75  H27 UNL     1       0.933   2.857   3.388  1.00  0.00           H  
HETATM   76  H28 UNL     1       2.015   0.455   4.916  1.00  0.00           H  
HETATM   77  H29 UNL     1       0.559   1.415   5.208  1.00  0.00           H  
HETATM   78  H30 UNL     1       1.032  -0.359   2.768  1.00  0.00           H  
HETATM   79  H31 UNL     1       0.035  -0.643   4.202  1.00  0.00           H  
HETATM   80  H32 UNL     1      -0.336   1.727   2.305  1.00  0.00           H  
HETATM   81  H33 UNL     1      -1.387   1.292   3.670  1.00  0.00           H  
HETATM   82  H34 UNL     1      -2.297   0.580   1.508  1.00  0.00           H  
HETATM   83  H35 UNL     1      -0.912  -0.506   1.266  1.00  0.00           H  
HETATM   84  H36 UNL     1      -2.681  -0.753   3.788  1.00  0.00           H  
HETATM   85  H37 UNL     1      -1.385  -1.814   3.236  1.00  0.00           H  
HETATM   86  H38 UNL     1      -3.701  -1.449   1.265  1.00  0.00           H  
HETATM   87  H39 UNL     1      -2.351  -2.553   1.352  1.00  0.00           H  
HETATM   88  H40 UNL     1      -4.440  -3.613   2.088  1.00  0.00           H  
HETATM   89  H41 UNL     1      -2.969  -3.752   3.128  1.00  0.00           H  
HETATM   90  H42 UNL     1      -3.911  -2.306   4.827  1.00  0.00           H  
HETATM   91  H43 UNL     1      -4.950  -3.655   4.420  1.00  0.00           H  
HETATM   92  H44 UNL     1      -6.280  -1.688   4.881  1.00  0.00           H  
HETATM   93  H45 UNL     1      -6.578  -2.469   3.332  1.00  0.00           H  
HETATM   94  H46 UNL     1      -4.908   0.111   3.720  1.00  0.00           H  
HETATM   95  H47 UNL     1      -5.468  -0.517   2.133  1.00  0.00           H  
HETATM   96  H48 UNL     1      -7.873  -0.420   3.014  1.00  0.00           H  
HETATM   97  H49 UNL     1      -7.187   0.318   4.498  1.00  0.00           H  
HETATM   98  H50 UNL     1      -7.979   2.063   2.919  1.00  0.00           H  
HETATM   99  H51 UNL     1      -6.182   2.142   3.089  1.00  0.00           H  
HETATM  100  H52 UNL     1      -6.350   3.318   0.673  1.00  0.00           H  
HETATM  101  H53 UNL     1      -7.264   1.244  -1.360  1.00  0.00           H  
HETATM  102  H54 UNL     1      -6.413   4.194  -1.692  1.00  0.00           H  
HETATM  103  H55 UNL     1      -7.028   3.149  -2.985  1.00  0.00           H  
HETATM  104  H56 UNL     1      -8.718   3.025  -0.882  1.00  0.00           H  
HETATM  105  H57 UNL     1      -5.227   1.644  -2.696  1.00  0.00           H  
HETATM  106  H58 UNL     1      -4.598  -0.148  -1.566  1.00  0.00           H  
HETATM  107  H59 UNL     1      -4.450   3.840  -1.497  1.00  0.00           H  
HETATM  108  H60 UNL     1      -4.195   2.817  -0.049  1.00  0.00           H  
HETATM  109  H61 UNL     1      -2.790   2.396  -2.745  1.00  0.00           H  
HETATM  110  H62 UNL     1      -2.564   1.504  -1.238  1.00  0.00           H  
HETATM  111  H63 UNL     1      -1.922   3.641  -0.065  1.00  0.00           H  
HETATM  112  H64 UNL     1      -2.253   4.541  -1.647  1.00  0.00           H  
HETATM  113  H65 UNL     1      -0.356   3.511  -2.700  1.00  0.00           H  
HETATM  114  H66 UNL     1       0.122   4.194  -1.132  1.00  0.00           H  
HETATM  115  H67 UNL     1      -0.574   1.253  -1.444  1.00  0.00           H  
HETATM  116  H68 UNL     1       0.129   2.037  -0.005  1.00  0.00           H  
HETATM  117  H69 UNL     1       2.122   2.761  -1.262  1.00  0.00           H  
HETATM  118  H70 UNL     1       1.969   0.986  -1.214  1.00  0.00           H  
HETATM  119  H71 UNL     1       1.327   2.814  -3.606  1.00  0.00           H  
HETATM  120  H72 UNL     1       2.660   1.664  -3.353  1.00  0.00           H  
HETATM  121  H73 UNL     1      -0.300   0.875  -3.531  1.00  0.00           H  
HETATM  122  H74 UNL     1       1.086  -0.239  -3.347  1.00  0.00           H  
HETATM  123  H75 UNL     1       2.078   0.820  -5.400  1.00  0.00           H  
HETATM  124  H76 UNL     1       0.552   1.866  -5.522  1.00  0.00           H  
HETATM  125  H77 UNL     1       0.439   0.097  -7.101  1.00  0.00           H  
HETATM  126  H78 UNL     1       0.643  -1.194  -5.871  1.00  0.00           H  
HETATM  127  H79 UNL     1      -1.641   0.860  -6.065  1.00  0.00           H  
HETATM  128  H80 UNL     1      -1.457  -0.302  -4.715  1.00  0.00           H  
HETATM  129  H81 UNL     1      -3.007  -1.156  -6.419  1.00  0.00           H  
HETATM  130  H82 UNL     1      -1.556  -2.213  -6.343  1.00  0.00           H  
HETATM  131  H83 UNL     1      -0.597  -1.116  -8.354  1.00  0.00           H  
HETATM  132  H84 UNL     1      -2.238  -1.796  -8.665  1.00  0.00           H  
HETATM  133  H85 UNL     1      -1.653   1.161  -8.076  1.00  0.00           H  
HETATM  134  H86 UNL     1      -1.986   0.380  -9.677  1.00  0.00           H  
HETATM  135  H87 UNL     1      -3.846   0.508  -7.250  1.00  0.00           H  
HETATM  136  H88 UNL     1      -3.970   1.455  -8.763  1.00  0.00           H  
HETATM  137  H89 UNL     1      -4.235  -0.336  -8.845  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4   54   55
CONECT    4    5   56   57
CONECT    5    6   58   59
CONECT    6    7   60   61
CONECT    7    8   62   63
CONECT    8    9   64   65
CONECT    9   10   66   67
CONECT   10   11   68   69
CONECT   11   12   70   71
CONECT   12   13   72   73
CONECT   13   14   74   75
CONECT   14   15   76   77
CONECT   15   16   78   79
CONECT   16   17   80   81
CONECT   17   18   82   83
CONECT   18   19   84   85
CONECT   19   20   86   87
CONECT   20   21   88   89
CONECT   21   22   90   91
CONECT   22   23   92   93
CONECT   23   24   94   95
CONECT   24   25   96   97
CONECT   25   26   98   99
CONECT   26   27   27   28
CONECT   28   29  100
CONECT   29   30   32  101
CONECT   30   31  102  103
CONECT   31  104
CONECT   32   33   34  105
CONECT   33  106
CONECT   34   35  107  108
CONECT   35   36  109  110
CONECT   36   37  111  112
CONECT   37   38  113  114
CONECT   38   39  115  116
CONECT   39   40  117  118
CONECT   40   41  119  120
CONECT   41   42  121  122
CONECT   42   43  123  124
CONECT   43   44  125  126
CONECT   44   45  127  128
CONECT   45   46  129  130
CONECT   46   47  131  132
CONECT   47   48  133  134
CONECT   48  135  136  137
END

HMDB0011771
     RDKit          3D
Cer(d18:0/26:0)
137136  0  0  0  0  0  0  0  0999 V2000
    8.9842   -2.7900   -1.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8101   -3.9970   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5424   -3.8967    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5962   -2.6759    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3268   -2.5955    1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648   -1.3489    2.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122   -1.2626    3.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0737   -0.0605    4.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1708    1.2182    3.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087    2.4481    4.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742    2.7754    5.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428    3.1210    4.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657    2.2304    3.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    1.0682    4.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479    0.1421    3.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    0.8538    2.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784   -0.0460    2.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060   -1.1251    2.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -1.9727    2.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837   -3.0494    2.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5732   -2.6605    3.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7885   -1.8221    3.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6804   -0.4908    3.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0528    0.1960    3.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0349    1.5439    2.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9460    1.3512    1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2071    0.1965    0.7805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5952    2.3632    0.3097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5673    2.1145   -1.1259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0499    3.3198   -1.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3626    3.6599   -1.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1854    1.7600   -1.6029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7823    0.5811   -0.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282    2.8334   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171    2.5080   -1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    3.6034   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766    3.3700   -1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    2.0797   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5013    1.9109   -1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    1.8853   -3.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897    0.7587   -3.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9832    0.8797   -5.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561   -0.1669   -6.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196   -0.1294   -5.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010   -1.1931   -6.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   -1.0054   -8.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803    0.3389   -8.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    0.4627   -8.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144   -2.2291   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1383   -2.0990   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1729   -3.0842   -2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6497   -4.0509    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8193   -4.9137   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6466   -3.8422   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4769   -4.7809    0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5946   -1.7688    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5098   -2.6589    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674   -2.5698    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2822   -3.4901    2.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923   -0.4814    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647   -1.4041    3.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -1.1601    2.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156   -2.2030    4.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893   -0.1596    5.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660   -0.0642    5.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795    1.1562    2.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1904    1.1340    3.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9239    2.3217    5.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273    3.3436    3.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925    3.6363    5.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098    1.9169    6.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    4.1203    4.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196    3.5216    5.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766    1.9776    2.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334    2.8571    3.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153    0.4552    4.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    1.4155    5.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324   -0.3591    2.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346   -0.6432    4.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357    1.7271    2.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3873    1.2916    3.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    0.5804    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119   -0.5059    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -0.7533    3.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853   -1.8137    3.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006   -1.4490    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -2.5526    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403   -3.6134    2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -3.7517    3.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9106   -2.3064    4.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9502   -3.6552    4.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2799   -1.6885    4.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5780   -2.4686    3.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9077    0.1109    3.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4680   -0.5167    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8731   -0.4197    3.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1872    0.3175    4.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9786    2.0626    2.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1819    2.1424    3.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3497    3.3176    0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2640    1.2445   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4131    4.1938   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0284    3.1489   -2.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7178    3.0251   -0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2273    1.6437   -2.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5977   -0.1483   -1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503    3.8396   -1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1951    2.8173   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902    2.3956   -2.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    1.5035   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220    3.6411   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2533    4.5407   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    3.5111   -2.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1221    4.1940   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735    1.2534   -1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    2.0368   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    2.7609   -1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    0.9859   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265    2.8141   -3.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604    1.6640   -3.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000    0.8747   -3.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -0.2391   -3.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    0.8196   -5.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523    1.8658   -5.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387    0.0974   -7.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432   -1.1938   -5.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    0.8599   -6.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565   -0.3016   -4.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -1.1562   -6.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559   -2.2134   -6.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -1.1155   -8.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379   -1.7964   -8.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530    1.1611   -8.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861    0.3797   -9.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456    0.5082   -7.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9701    1.4548   -8.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2353   -0.3358   -8.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 12 73  1  0
 13 74  1  0
 13 75  1  0
 14 76  1  0
 14 77  1  0
 15 78  1  0
 15 79  1  0
 16 80  1  0
 16 81  1  0
 17 82  1  0
 17 83  1  0
 18 84  1  0
 18 85  1  0
 19 86  1  0
 19 87  1  0
 20 88  1  0
 20 89  1  0
 21 90  1  0
 21 91  1  0
 22 92  1  0
 22 93  1  0
 23 94  1  0
 23 95  1  0
 24 96  1  0
 24 97  1  0
 25 98  1  0
 25 99  1  0
 28100  1  0
 29101  1  1
 30102  1  0
 30103  1  0
 31104  1  0
 32105  1  6
 33106  1  0
 34107  1  0
 34108  1  0
 35109  1  0
 35110  1  0
 36111  1  0
 36112  1  0
 37113  1  0
 37114  1  0
 38115  1  0
 38116  1  0
 39117  1  0
 39118  1  0
 40119  1  0
 40120  1  0
 41121  1  0
 41122  1  0
 42123  1  0
 42124  1  0
 43125  1  0
 43126  1  0
 44127  1  0
 44128  1  0
 45129  1  0
 45130  1  0
 46131  1  0
 46132  1  0
 47133  1  0
 47134  1  0
 48135  1  0
 48136  1  0
 48137  1  0
M  END

Synonyms

Value	Source
C26DH Cer	ChEBI
Ceramide-1 (sphinganine:n-C26:0)	ChEBI
N-(Hexacosanoyl)-sphinganine	ChEBI
N-[(2S,3R)-1,3-Bis(oxidanyl)octadecan-2-yl]hexacosanamide	ChEBI
Ceramide	MetBuilder
Ceramide(D18:0/26:0)	MetBuilder
N-(Hexacosanoyl)-dihydrosphingosine	MetBuilder
N-(Hexacosanoyl)-D-erythro-sphinganine	MetBuilder

Molecular Formula

C₄₄H₈₉NO₃

Average Mass

680.1824

Monoisotopic Mass

679.684245719

IUPAC Name

N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacosanamide

Traditional Name

C26DH cer

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C44H89NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h42-43,46-47H,3-41H2,1-2H3,(H,45,48)/t42-,43+/m0/s1

InChI Key

NWERZHCPHDHUMO-WZYYJWNZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Ceramides

Alternative Parents

Substituents

Ceramide
Fatty amide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dihydroceramide (CHEBI:52962 )
N-acylsphinganines (dihydroceramides) (LMSP02020014 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.0e-05 g/L	ALOGPS
logP	10.35	ALOGPS
logP	15.52	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	13.83	ChemAxon
pKa (Strongest Basic)	0.034	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.56 Å²	ChemAxon
Rotatable Bond Count	41	ChemAxon
Refractivity	210.82 m³·mol⁻¹	ChemAxon
Polarizability	95.16 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000009000-04d4b2058d5dd4e56263	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lr-0050009000-43e32de57e52a16be004	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02u0-0090005000-ae017d870733c1732928	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000009000-4b32edfaf68dd5b333b2	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lr-0050009000-cb93188c0e88c9e47519	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02u0-0090005000-85657e5f126099809a47	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000009000-0345db465d753bb73c0b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0010009000-05ffe05b233028ff0300	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004k-0022009000-6ca0bbe7d91ff99f5bec	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000009000-5076f28db2bfa2294cd3	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000009000-5076f28db2bfa2294cd3	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0000009000-d21a54b4ed276b4e7fe9	2021-09-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191985	Galactocerebrosidase	Enzyme	P54803	Homo sapiens
MMDBp0192100	Globoside alpha-1,3-N-acetylgalactosaminyltransferase 1	Unknown	Q8N5D6	Homo sapiens
MMDBp0192203	N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase	Enzyme	Q9Y2B2	Homo sapiens
MMDBp0192391	Phosphatidylcholine:ceramide cholinephosphotransferase 2	Enzyme	Q8NHU3	Homo sapiens
MMDBp0192395	Phosphatidylcholine:ceramide cholinephosphotransferase 1	Enzyme	Q86VZ5	Homo sapiens
MMDBp0192396	Sphingomyelin phosphodiesterase	Enzyme	P17405	Homo sapiens
MMDBp0192465	Ceramide glucosyltransferase	Enzyme	Q16739	Homo sapiens
MMDBp0192558	Phosphatidylinositol N-acetylglucosaminyltransferase subunit Q	Enzyme	Q9BRB3	Homo sapiens
MMDBp0192559	Phosphatidylinositol N-acetylglucosaminyltransferase subunit A	Enzyme	P37287	Homo sapiens
MMDBp0192560	Phosphatidylinositol N-acetylglucosaminyltransferase subunit H	Enzyme	Q14442	Homo sapiens
MMDBp0192561	Phosphatidylinositol N-acetylglucosaminyltransferase subunit P	Enzyme	P57054	Homo sapiens
MMDBp0192562	Phosphatidylinositol N-acetylglucosaminyltransferase subunit C	Enzyme	Q92535	Homo sapiens
MMDBp0192661	Sphingosine-1-phosphate lyase 1	Enzyme	O95470	Homo sapiens
MMDBp0192688	Sphingosine kinase 1	Unknown	Q9NYA1	Homo sapiens
MMDBp0192690	Acid ceramidase	Enzyme	Q13510	Homo sapiens
MMDBp0192695	Ectonucleotide pyrophosphatase/phosphodiesterase family member 7	Unknown	Q6UWV6	Homo sapiens
MMDBp0192696	Sphingomyelin phosphodiesterase 2	Unknown	O60906	Homo sapiens
MMDBp0192707	2-hydroxyacylsphingosine 1-beta-galactosyltransferase	Enzyme	Q16880	Homo sapiens
MMDBp0192889	Collagen type IV alpha-3-binding protein	Enzyme	Q9Y5P4	Homo sapiens
MMDBp0192976	Ceramide kinase	Unknown	Q8TCT0	Homo sapiens
MMDBp0193223	Ganglioside GM2 activator	Enzyme	P17900	Homo sapiens
MMDBp0193267	Glucosylceramidase	Enzyme	P04062	Homo sapiens
MMDBp0193531	T-cell surface glycoprotein CD1e, membrane-associated	Enzyme	P15812	Homo sapiens
MMDBp0193636	Epididymal secretory protein E1	Enzyme	P61916	Homo sapiens
MMDBp0193670	Ceramide synthase 1	Enzyme	P27544	Homo sapiens
MMDBp0193673	Antigen-presenting glycoprotein CD1d	Enzyme	P15813	Homo sapiens
MMDBp0193742	GPI mannosyltransferase 1	Enzyme	Q9H3S5	Homo sapiens
MMDBp0193755	Phosphatidylinositol-glycan biosynthesis class W protein	Enzyme	Q7Z7B1	Homo sapiens
MMDBp0193805	Phosphatidylinositol-glycan biosynthesis class X protein	Enzyme	Q8TBF5	Homo sapiens
MMDBp0193806	GPI mannosyltransferase 4	Enzyme	Q86VD9	Homo sapiens
MMDBp0194033	Lactosylceramide 1,3-N-acetyl-beta-D-glucosaminyltransferase	Enzyme	Q9BYG0	Homo sapiens
MMDBp0194037	Sphingomyelin phosphodiesterase 3	Unknown	Q9NY59	Homo sapiens
MMDBp0194044	Beta-1,3-galactosyltransferase 5	Enzyme	Q9Y2C3	Homo sapiens
MMDBp0194119	GPI mannosyltransferase 3	Enzyme	Q92521	Homo sapiens
MMDBp0194120	Phosphatidylinositol-glycan biosynthesis class F protein	Enzyme	Q07326	Homo sapiens
MMDBp0194121	GPI ethanolamine phosphate transferase 2	Enzyme	Q5H8A4	Homo sapiens
MMDBp0194122	GPI ethanolamine phosphate transferase 1	Enzyme	O95427	Homo sapiens
MMDBp0194123	GPI ethanolamine phosphate transferase 3	Enzyme	Q8TEQ8	Homo sapiens
MMDBp0194124	GPI transamidase component PIG-S	Enzyme	Q96S52	Homo sapiens
MMDBp0194125	GPI transamidase component PIG-T	Enzyme	Q969N2	Homo sapiens
MMDBp0194126	Phosphatidylinositol glycan anchor biosynthesis class U protein	Enzyme	Q9H490	Homo sapiens
MMDBp0194127	GPI mannosyltransferase 2	Enzyme	Q9NUD9	Homo sapiens
MMDBp0194128	Phosphatidylinositol N-acetylglucosaminyltransferase subunit Y	Enzyme	Q3MUY2	Homo sapiens
MMDBp0194133	Pleckstrin homology domain-containing family A member 8	Unknown	Q96JA3	Homo sapiens
MMDBp0195538	Sphingomyelin phosphodiesterase 4	Unknown	Q9NXE4	Homo sapiens
MMDBp0195879	Putative neutral ceramidase C	Enzyme	P0C7U2	Homo sapiens
MMDBp0195880	Alkaline ceramidase 2	Enzyme	Q5QJU3	Homo sapiens
MMDBp0195881	Neutral ceramidase	Enzyme	Q9NR71	Homo sapiens
MMDBp0195885	Non-lysosomal glucosylceramidase	Enzyme	Q9HCG7	Homo sapiens
MMDBp0196227	Alkaline ceramidase 1	Enzyme	Q8TDN7	Homo sapiens
MMDBp0196313	Killer cell lectin-like receptor subfamily B member 1	Unknown	Q12918	Homo sapiens
MMDBp0196460	Protein FAN	Enzyme	Q92636	Homo sapiens
MMDBp0196494	Ceramide synthase 5	Unknown	Q8N5B7	Homo sapiens
MMDBp0196495	ATP-binding cassette sub-family A member 7	Unknown	Q8IZY2	Homo sapiens
MMDBp0196528	GPI-anchor transamidase	Enzyme	Q92643	Homo sapiens
MMDBp0196556	Glycosylphosphatidylinositol anchor attachment 1 protein	Unknown	O43292	Homo sapiens
MMDBp0196557	Protein PLEKHA9	Unknown	O95397	Homo sapiens
MMDBp0196558	Glycolipid transfer protein domain-containing protein 2	Unknown	A6NH11	Homo sapiens
MMDBp0196559	Putative uncharacterized protein PLEKHA8	Unknown	B5MDU3	Homo sapiens
MMDBp0196560	T-cell surface glycoprotein CD1a	Unknown	P06126	Homo sapiens
MMDBp0196561	Glycolipid transfer protein domain-containing protein 1	Unknown	Q5TA50	Homo sapiens
MMDBp0196562	T-cell surface glycoprotein CD1c	Unknown	P29017	Homo sapiens
MMDBp0196563	Lipopolysaccharide-binding protein	Unknown	P18428	Homo sapiens
MMDBp0196564	Putative uncharacterized protein DKFZp434L0435	Unknown	Q9UFH6	Homo sapiens
MMDBp0196565	T-cell surface glycoprotein CD1b	Unknown	P29016	Homo sapiens
MMDBp0196566	Glycolipid transfer protein	Unknown	Q9NZD2	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	2	Human feces; Human saliva	Unknown

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Blood	Detected and Quantified	0.041	0.002			uM	Adult (>18 years old)	Both	Normal	HMDB	20671299

External Links

HMDB ID

HMDB0011771

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028441

KNApSAcK ID

Not Available

Chemspider ID

559264

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

644245

PDB ID

Not Available

ChEBI ID

52962

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bowser PA, Gray GM: Sphingomyelinase in pig and human epidermis. J Invest Dermatol. 1978 Jun;70(6):331-5. doi: 10.1111/1523-1747.ep12543516. [PubMed:25935 ]
Hannun YA, Obeid LM: Ceramide: an intracellular signal for apoptosis. Trends Biochem Sci. 1995 Feb;20(2):73-7. doi: 10.1016/s0968-0004(00)88961-6. [PubMed:7701566 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. doi: 10.1016/0092-8674(95)90409-3. [PubMed:7834746 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. doi: 10.1096/fasebj.11.1.9034165. [PubMed:9034165 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Tserng KY, Griffin RL: Ceramide metabolite, not intact ceramide molecule, may be responsible for cellular toxicity. Biochem J. 2004 Jun 15;380(Pt 3):715-22. doi: 10.1042/BJ20031733. [PubMed:14998372 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Pruett ST, Bushnev A, Hagedorn K, Adiga M, Haynes CA, Sullards MC, Liotta DC, Merrill AH Jr: Biodiversity of sphingoid bases ("sphingosines") and related amino alcohols. J Lipid Res. 2008 Aug;49(8):1621-39. doi: 10.1194/jlr.R800012-JLR200. Epub 2008 May 21. [PubMed:18499644 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.

Showing metabocard for N-hexacosanylsphinganine (MMDBc0033062)

MOL for #<Metabolite:0x0000556b69f26f78>

3D MOL for #<Metabolite:0x0000556b69f26f78>

3D SDF for #<Metabolite:0x0000556b69f26f78>

3D-SDF for #<Metabolite:0x0000556b69f26f78>

PDB for #<Metabolite:0x0000556b69f26f78>

3D PDB for #<Metabolite:0x0000556b69f26f78>

SMILES for #<Metabolite:0x0000556b69f26f78>

INCHI for #<Metabolite:0x0000556b69f26f78>

Structure for #<Metabolite:0x0000556b69f26f78>

3D Structure for #<Metabolite:0x0000556b69f26f78>