MiMeDB: Showing metabocard for Dihydroceramide (MMDBc0047795)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:43:00 UTC

Update Date

2022-09-01 01:59:06 UTC

Metabolite ID

MMDBc0047795

Metabolite Identification

Common Name

Dihydroceramide

Description

Dihydroceramide, also known as N-acylsphinganine, belongs to the class of organic compounds known as secondary carboxylic acid amides. Secondary carboxylic acid amides are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl). Dihydroceramide is an extremely weak basic (essentially neutral) compound (based on its pKa). Dihydroceramide exists in all eukaryotes, ranging from yeast to humans.

Structure

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

HMDB0006752
     RDKit          3D
Dihydroceramide
 62 61  0  0  0  0  0  0  0  0999 V2000
   -9.2549    0.2381    1.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4895    0.4996    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1557   -0.2276    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4959    0.1216   -0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1426   -0.5431   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806   -0.1517    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512   -0.8368    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -0.4713   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8948   -1.1305   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -0.7541   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.7477   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    1.1377    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157    0.4761    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025    0.8974    1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0287    0.2292    1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5555    0.6253   -0.1389 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7291    2.0021   -0.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9471   -0.0162   -0.2545 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5713    0.3699   -1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7443    1.7480   -1.6238 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7520   -1.4420   -0.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284   -2.1795    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0196   -1.6063    1.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0250    1.0419    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7409   -0.7526    1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5654    0.3556    2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0765    0.2038   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3085    1.5995    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5304    0.0075    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3837   -1.3130    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3618    1.2007   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1282   -0.2397   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7593   -0.1485   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2046   -1.6336   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750   -0.5019    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515    0.9576    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0508   -1.9434    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713   -0.6598    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103   -0.8652   -2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    0.6300   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -2.2341   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574   -0.9391   -2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302   -1.0736    0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -1.2660   -0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952    1.2605   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341    1.0637   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052    2.2320    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    0.9121    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319   -0.6287    0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    0.7864   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595    2.0020    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    0.6190    2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463    0.4750    2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135   -0.8807    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584    0.2446   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9457    2.4686   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5619    0.3749    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9328    0.0699   -2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5558   -0.0933   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0430    2.0929   -0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1835   -1.9093   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2051   -3.2493    0.9669 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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  6
 17 56  1  0
 18 57  1  1
 19 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
M  END


  Mrv0541 02231220502D          

 23 22  0  0  1  0            999 V2000
   17.5212   -8.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8067   -8.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0923   -8.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3778   -8.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6633   -8.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9489   -8.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2344   -8.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5199   -8.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8055   -8.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0910   -8.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3765   -8.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6621   -8.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9476   -8.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -8.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5186   -8.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042   -8.5280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0897   -8.9405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0897   -9.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7009  -10.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3752   -8.5280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607   -8.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -8.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042   -7.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  6  0  0  0
 17 18  1  0  0  0  0
 17 20  1  6  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047795

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)18(16-21)20-17-22/h17-19,21,23H,2-16H2,1H3,(H,20,22)/t18-,19+/m0/s1

> <INCHI_KEY>
XSDVOEIEBUGRQX-RBUKOAKNSA-N

> <FORMULA>
C19H39NO3

> <MOLECULAR_WEIGHT>
329.5179

> <EXACT_MASS>
329.292994119

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.49344088572215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.542742140333335

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.634932904558912

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.113115052553052

> <JCHEM_PKA_STRONGEST_BASIC>
-0.40960863392873204

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
95.88269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006752
     RDKit          3D
Dihydroceramide
 62 61  0  0  0  0  0  0  0  0999 V2000
   -9.2549    0.2381    1.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4895    0.4996    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1557   -0.2276    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4959    0.1216   -0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1426   -0.5431   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806   -0.1517    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512   -0.8368    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -0.4713   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8948   -1.1305   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -0.7541   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.7477   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    1.1377    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157    0.4761    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025    0.8974    1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0287    0.2292    1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5555    0.6253   -0.1389 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7291    2.0021   -0.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9471   -0.0162   -0.2545 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5713    0.3699   -1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7443    1.7480   -1.6238 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7520   -1.4420   -0.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284   -2.1795    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0196   -1.6063    1.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0250    1.0419    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7409   -0.7526    1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5654    0.3556    2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0765    0.2038   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3085    1.5995    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5304    0.0075    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3837   -1.3130    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3618    1.2007   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1282   -0.2397   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7593   -0.1485   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2046   -1.6336   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750   -0.5019    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515    0.9576    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0508   -1.9434    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713   -0.6598    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103   -0.8652   -2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    0.6300   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -2.2341   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574   -0.9391   -2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302   -1.0736    0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -1.2660   -0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952    1.2605   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341    1.0637   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052    2.2320    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    0.9121    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319   -0.6287    0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    0.7864   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595    2.0020    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    0.6190    2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463    0.4750    2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135   -0.8807    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584    0.2446   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9457    2.4686   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5619    0.3749    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9328    0.0699   -2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5558   -0.0933   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0430    2.0929   -0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1835   -1.9093   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2051   -3.2493    0.9669 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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  6
 17 56  1  0
 18 57  1  1
 19 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      32.706 -16.689   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.373 -15.919   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.039 -16.689   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.705 -15.919   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.371 -16.689   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.038 -15.919   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.704 -16.689   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.370 -15.919   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.037 -16.689   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.703 -15.919   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.369 -16.689   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.036 -15.919   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.702 -16.689   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.368 -15.919   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.035 -16.689   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.701 -15.919   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.367 -16.689   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.367 -18.359   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.508 -19.017   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      10.034 -15.919   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       8.700 -16.689   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.366 -15.919   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.701 -14.379   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
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   23                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   16                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0006752
HETATM    1  C1  UNL     1      -9.255   0.238   1.971  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.489   0.500   0.711  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.156  -0.228   0.685  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.496   0.122  -0.628  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.143  -0.543  -0.789  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.181  -0.152   0.277  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.851  -0.837   0.099  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.239  -0.471  -1.228  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.895  -1.131  -1.446  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.121  -0.754  -0.410  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.360   0.748  -0.402  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.371   1.138   0.630  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.716   0.476   0.392  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.702   0.897   1.452  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.029   0.229   1.204  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.555   0.625  -0.139  1.00  0.00           C  
HETATM   17  O1  UNL     1       5.729   2.002  -0.211  1.00  0.00           O  
HETATM   18  C17 UNL     1       6.947  -0.016  -0.254  1.00  0.00           C  
HETATM   19  C18 UNL     1       7.571   0.370  -1.586  1.00  0.00           C  
HETATM   20  O2  UNL     1       7.744   1.748  -1.624  1.00  0.00           O  
HETATM   21  N1  UNL     1       6.752  -1.442  -0.178  1.00  0.00           N  
HETATM   22  C19 UNL     1       7.328  -2.179   0.875  1.00  0.00           C  
HETATM   23  O3  UNL     1       8.020  -1.606   1.761  1.00  0.00           O  
HETATM   24  H1  UNL     1     -10.025   1.042   2.080  1.00  0.00           H  
HETATM   25  H2  UNL     1      -9.741  -0.753   1.985  1.00  0.00           H  
HETATM   26  H3  UNL     1      -8.565   0.356   2.847  1.00  0.00           H  
HETATM   27  H4  UNL     1      -9.076   0.204  -0.169  1.00  0.00           H  
HETATM   28  H5  UNL     1      -8.309   1.599   0.645  1.00  0.00           H  
HETATM   29  H6  UNL     1      -6.530   0.007   1.545  1.00  0.00           H  
HETATM   30  H7  UNL     1      -7.384  -1.313   0.706  1.00  0.00           H  
HETATM   31  H8  UNL     1      -6.362   1.201  -0.750  1.00  0.00           H  
HETATM   32  H9  UNL     1      -7.128  -0.240  -1.465  1.00  0.00           H  
HETATM   33  H10 UNL     1      -4.759  -0.148  -1.777  1.00  0.00           H  
HETATM   34  H11 UNL     1      -5.205  -1.634  -0.881  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.575  -0.502   1.275  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.051   0.958   0.320  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.051  -1.943   0.067  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.171  -0.660   0.959  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.910  -0.865  -2.025  1.00  0.00           H  
HETATM   40  H17 UNL     1      -2.151   0.630  -1.343  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.053  -2.234  -1.360  1.00  0.00           H  
HETATM   42  H19 UNL     1      -0.557  -0.939  -2.469  1.00  0.00           H  
HETATM   43  H20 UNL     1      -0.230  -1.074   0.580  1.00  0.00           H  
HETATM   44  H21 UNL     1       1.077  -1.266  -0.694  1.00  0.00           H  
HETATM   45  H22 UNL     1      -0.595   1.261  -0.159  1.00  0.00           H  
HETATM   46  H23 UNL     1       0.634   1.064  -1.417  1.00  0.00           H  
HETATM   47  H24 UNL     1       1.505   2.232   0.577  1.00  0.00           H  
HETATM   48  H25 UNL     1       1.025   0.912   1.657  1.00  0.00           H  
HETATM   49  H26 UNL     1       2.632  -0.629   0.458  1.00  0.00           H  
HETATM   50  H27 UNL     1       3.039   0.786  -0.620  1.00  0.00           H  
HETATM   51  H28 UNL     1       3.859   2.002   1.452  1.00  0.00           H  
HETATM   52  H29 UNL     1       3.370   0.619   2.463  1.00  0.00           H  
HETATM   53  H30 UNL     1       5.746   0.475   2.015  1.00  0.00           H  
HETATM   54  H31 UNL     1       4.913  -0.881   1.234  1.00  0.00           H  
HETATM   55  H32 UNL     1       4.958   0.245  -0.969  1.00  0.00           H  
HETATM   56  H33 UNL     1       4.946   2.469  -0.616  1.00  0.00           H  
HETATM   57  H34 UNL     1       7.562   0.375   0.564  1.00  0.00           H  
HETATM   58  H35 UNL     1       6.933   0.070  -2.431  1.00  0.00           H  
HETATM   59  H36 UNL     1       8.556  -0.093  -1.677  1.00  0.00           H  
HETATM   60  H37 UNL     1       8.043   2.093  -0.737  1.00  0.00           H  
HETATM   61  H38 UNL     1       6.183  -1.909  -0.908  1.00  0.00           H  
HETATM   62  H39 UNL     1       7.205  -3.249   0.967  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   45   46
CONECT   12   13   47   48
CONECT   13   14   49   50
CONECT   14   15   51   52
CONECT   15   16   53   54
CONECT   16   17   18   55
CONECT   17   56
CONECT   18   19   21   57
CONECT   19   20   58   59
CONECT   20   60
CONECT   21   22   61
CONECT   22   23   23   62
END

HMDB0006752
     RDKit          3D
Dihydroceramide
 62 61  0  0  0  0  0  0  0  0999 V2000
   -9.2549    0.2381    1.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4895    0.4996    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1557   -0.2276    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4959    0.1216   -0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1426   -0.5431   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806   -0.1517    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512   -0.8368    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -0.4713   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8948   -1.1305   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -0.7541   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.7477   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    1.1377    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157    0.4761    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025    0.8974    1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0287    0.2292    1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5555    0.6253   -0.1389 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7291    2.0021   -0.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9471   -0.0162   -0.2545 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5713    0.3699   -1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7443    1.7480   -1.6238 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7520   -1.4420   -0.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284   -2.1795    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0196   -1.6063    1.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0250    1.0419    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7409   -0.7526    1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5654    0.3556    2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0765    0.2038   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3085    1.5995    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5304    0.0075    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3837   -1.3130    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3618    1.2007   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1282   -0.2397   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7593   -0.1485   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2046   -1.6336   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750   -0.5019    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515    0.9576    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0508   -1.9434    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713   -0.6598    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103   -0.8652   -2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    0.6300   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -2.2341   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574   -0.9391   -2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302   -1.0736    0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -1.2660   -0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952    1.2605   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341    1.0637   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052    2.2320    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    0.9121    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319   -0.6287    0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    0.7864   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595    2.0020    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    0.6190    2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463    0.4750    2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135   -0.8807    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584    0.2446   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9457    2.4686   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5619    0.3749    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9328    0.0699   -2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5558   -0.0933   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0430    2.0929   -0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1835   -1.9093   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2051   -3.2493    0.9669 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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  6
 17 56  1  0
 18 57  1  1
 19 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
M  END

Synonyms

Value	Source
N-Acylsphinganine	HMDB
N-[(2S,3R)-1,3-Dihydroxyoctadecan-2-yl]formamide	HMDB

Molecular Formula

C₁₉H₃₉NO₃

Average Mass

329.5179

Monoisotopic Mass

329.292994119

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC=O

InChI Identifier

InChI=1S/C19H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)18(16-21)20-17-22/h17-19,21,23H,2-16H2,1H3,(H,20,22)/t18-,19+/m0/s1

InChI Key

XSDVOEIEBUGRQX-RBUKOAKNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary carboxylic acid amides. Secondary carboxylic acid amides are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Secondary carboxylic acid amides

Alternative Parents

Substituents

Secondary carboxylic acid amide
Secondary alcohol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0046 g/L	ALOGPS
logP	4.68	ALOGPS
logP	4.54	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	14.11	ChemAxon
pKa (Strongest Basic)	-0.41	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	17	ChemAxon
Refractivity	95.88 m³·mol⁻¹	ChemAxon
Polarizability	42.49 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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 (Non-derivatized) - 70eV, Positive	splash10-000l-9761000000-49c3e7ef71f565d78a20	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-001i-2490200000-ce76ab5497791fd51fe6	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0il0-0049000000-5dfda3f1388f3abf30f8	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03ec-5396000000-450d57020d5338301d11	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-4970000000-e72e84aaddbd263f496c	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-2059000000-0a230b14683a27fa8d7b	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01r7-9074000000-7b5c74746bfdd2286b68	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9010000000-dbf19cabd1b95226fa8d	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-9df513b3b35b71e70579	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lr-0059000000-57e37cdd69b1cdd2833b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02u0-0094000000-e3d26a0a236ec35d2a65	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-ba73a2cbcbb544cfeda7	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0019000000-2e93209c7f8eb50ded10	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002b-1096000000-3456b2e34beb0df0f515	2021-09-23	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

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
MMDBp0194188	Alkaline ceramidase 3	Enzyme	Q9NUN7	Homo sapiens
MMDBp0194189	Sphingolipid delta(4)-desaturase/C4-hydroxylase DES2	Enzyme	Q6QHC5	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	Data Source	Reference
MMDBr0000671	Dihydroceramide	Ceramide (d18:1/18:0)	delta(4)-desaturase, sphingolipid 1	VMH	9188692
MMDBr0000672	Dihydroceramide	Ceramide (d18:1/18:0)	delta(4)-desaturase, sphingolipid 1	VMH	9188692
MMDBr0004340	Dihydroceramide	Ceramide (d18:1/18:0)	Not Available	VMH	10722759 10880336 11937514 8449895
MMDBr0006754	Dihydroceramide	Ceramide (d18:1/18:0)	Not Available	VMH	30371894

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	1	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 Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0006752

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024056

KNApSAcK ID

Not Available

Chemspider ID

21436314

KEGG Compound ID

C12126

BioCyc ID

Not Available

BiGG ID

2263543

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16755624

PDB ID

Not Available

ChEBI ID

31488

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Cadena DL, Kurten RC, Gill GN: The product of the MLD gene is a member of the membrane fatty acid desaturase family: overexpression of MLD inhibits EGF receptor biosynthesis. Biochemistry. 1997 Jun 10;36(23):6960-7. doi: 10.1021/bi970091l. [PubMed:9188692 ]
Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for Dihydroceramide (MMDBc0047795)

MOL for #<Metabolite:0x00007fdb585eca50>

3D MOL for #<Metabolite:0x00007fdb585eca50>

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3D-SDF for #<Metabolite:0x00007fdb585eca50>

PDB for #<Metabolite:0x00007fdb585eca50>

3D PDB for #<Metabolite:0x00007fdb585eca50>

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INCHI for #<Metabolite:0x00007fdb585eca50>

Structure for #<Metabolite:0x00007fdb585eca50>

3D Structure for #<Metabolite:0x00007fdb585eca50>