MiMeDB: Showing metabocard for 3-Dehydrosphinganine (MMDBc0000569)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:40:45 UTC

Update Date

2024-04-30 19:33:03 UTC

Metabolite ID

MMDBc0000569

Metabolite Identification

Common Name

3-Dehydrosphinganine

Description

3-Dehydrosphinganine is an intermediate in the metabolism of Glycosphingolipids. It is a substrate for Serine palmitoyltransferase 1 and Serine palmitoyltransferase 2.

Structure

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

HMDB0001480
     RDKit          3D
3-Dehydrosphinganine
 58 57  0  0  0  0  0  0  0  0999 V2000
    8.9669    1.1424    0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869    1.2409    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7481    0.0160    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828    0.2816   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4657   -0.8642   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280   -0.5928   -0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178    0.6351   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    0.9887   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    0.1719   -0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603   -1.2373   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -1.8352   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599   -1.9554    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024   -0.8256    1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195    0.2181    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646   -0.3557    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5442    0.7065   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1277    1.8447   -0.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9121    0.3721   -0.6293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1631   -1.0519   -0.4282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8835    1.2042    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6245    2.5380   -0.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5493    0.4262   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8802    0.7872    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    2.1149    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6716    1.3425   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469    2.1217    0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5510   -0.0468    1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850   -0.8968   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637    1.2463    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341    0.4321   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331   -1.7747   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008   -0.9821    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306   -1.4891   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4490   -0.4093   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4903    0.5311    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978    1.5361   -0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    2.0512   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094    1.1703   -1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112    0.2660    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469    0.6940   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735   -1.8975   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   -1.4131   -2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599   -1.3242   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -2.9069   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823   -2.6384    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663   -2.6230    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837   -1.3054    2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   -0.3773    1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223    0.9508    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426    0.7851   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5570   -1.1650   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1023   -0.8203    1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9700    0.6215   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1057   -1.3192   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9023   -1.3627    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9126    0.9634   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6675    0.9816    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4595    3.0883   -0.0851 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  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 18 53  1  6
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
M  END


  Mrv1652309042000232D          

 21 20  0  0  1  0            999 V2000
   -3.1271    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5570    0.1950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8420   -1.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2719   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5570    1.0219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9869    0.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4417    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1566   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8679    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  6  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000569

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/t17-/m0/s1

> <INCHI_KEY>
KBUNOSOGGAARKZ-KRWDZBQOSA-N

> <FORMULA>
C18H37NO2

> <MOLECULAR_WEIGHT>
299.4919

> <EXACT_MASS>
299.282429433

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
39.55737245748067

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-1-hydroxyoctadecan-3-one

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
5.183932733333332

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.776671018108974

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.375515999596963

> <JCHEM_PKA_STRONGEST_BASIC>
7.5357847026034985

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
90.032

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ketosphinganine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001480
     RDKit          3D
3-Dehydrosphinganine
 58 57  0  0  0  0  0  0  0  0999 V2000
    8.9669    1.1424    0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869    1.2409    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7481    0.0160    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828    0.2816   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4657   -0.8642   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280   -0.5928   -0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178    0.6351   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    0.9887   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    0.1719   -0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603   -1.2373   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -1.8352   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599   -1.9554    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024   -0.8256    1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195    0.2181    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646   -0.3557    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5442    0.7065   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1277    1.8447   -0.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9121    0.3721   -0.6293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1631   -1.0519   -0.4282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8835    1.2042    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6245    2.5380   -0.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5493    0.4262   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8802    0.7872    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    2.1149    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6716    1.3425   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469    2.1217    0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5510   -0.0468    1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850   -0.8968   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637    1.2463    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341    0.4321   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331   -1.7747   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008   -0.9821    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306   -1.4891   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4490   -0.4093   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4903    0.5311    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978    1.5361   -0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    2.0512   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094    1.1703   -1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112    0.2660    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469    0.6940   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735   -1.8975   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   -1.4131   -2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599   -1.3242   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -2.9069   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823   -2.6384    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663   -2.6230    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837   -1.3054    2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   -0.3773    1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223    0.9508    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426    0.7851   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5570   -1.1650   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1023   -0.8203    1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9700    0.6215   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1057   -1.3192   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9023   -1.3627    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9126    0.9634   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6675    0.9816    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4595    3.0883   -0.0851 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  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 18 53  1  6
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      -5.837   0.364   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.509  -0.405   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.172  -0.405   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.175   0.364   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.506   0.364   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -7.172  -1.941   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.840  -0.405   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.841  -0.405   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -8.506   1.908   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.505   0.364   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -11.176   0.364   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.822  -0.405   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.157   0.364   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.492  -0.405   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.826   0.364   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.161  -0.405   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.489   0.364   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.823  -0.405   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.158   0.364   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.492  -0.405   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.820   0.364   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2    7                                                       
CONECT    5    3    8    9                                                  
CONECT    6    3                                                            
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    5                                                            
CONECT   10    7   12                                                       
CONECT   11    8                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0001480
HETATM    1  C1  UNL     1       8.967   1.142   0.607  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.587   1.241   0.013  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.748   0.016   0.313  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.383   0.282  -0.361  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.466  -0.864  -0.132  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.128  -0.593  -0.830  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.518   0.635  -0.262  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.211   0.989  -0.832  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.009   0.172  -0.606  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.060  -1.237  -0.980  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.425  -1.835  -0.806  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.060  -1.955   0.492  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.402  -0.826   1.352  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.320   0.218   0.781  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.665  -0.356   0.386  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.544   0.706  -0.174  1.00  0.00           C  
HETATM   17  O1  UNL     1      -5.128   1.845  -0.252  1.00  0.00           O  
HETATM   18  C17 UNL     1      -6.912   0.372  -0.629  1.00  0.00           C  
HETATM   19  N1  UNL     1      -7.163  -1.052  -0.428  1.00  0.00           N  
HETATM   20  C18 UNL     1      -7.883   1.204   0.194  1.00  0.00           C  
HETATM   21  O2  UNL     1      -7.625   2.538  -0.014  1.00  0.00           O  
HETATM   22  H1  UNL     1       9.549   0.426  -0.005  1.00  0.00           H  
HETATM   23  H2  UNL     1       8.880   0.787   1.664  1.00  0.00           H  
HETATM   24  H3  UNL     1       9.460   2.115   0.546  1.00  0.00           H  
HETATM   25  H4  UNL     1       7.672   1.342  -1.103  1.00  0.00           H  
HETATM   26  H5  UNL     1       7.047   2.122   0.383  1.00  0.00           H  
HETATM   27  H6  UNL     1       6.551  -0.047   1.391  1.00  0.00           H  
HETATM   28  H7  UNL     1       7.185  -0.897  -0.122  1.00  0.00           H  
HETATM   29  H8  UNL     1       5.064   1.246   0.091  1.00  0.00           H  
HETATM   30  H9  UNL     1       5.534   0.432  -1.430  1.00  0.00           H  
HETATM   31  H10 UNL     1       4.933  -1.775  -0.505  1.00  0.00           H  
HETATM   32  H11 UNL     1       4.201  -0.982   0.950  1.00  0.00           H  
HETATM   33  H12 UNL     1       2.531  -1.489  -0.889  1.00  0.00           H  
HETATM   34  H13 UNL     1       3.449  -0.409  -1.916  1.00  0.00           H  
HETATM   35  H14 UNL     1       2.490   0.531   0.864  1.00  0.00           H  
HETATM   36  H15 UNL     1       3.198   1.536  -0.390  1.00  0.00           H  
HETATM   37  H16 UNL     1       0.927   2.051  -0.489  1.00  0.00           H  
HETATM   38  H17 UNL     1       1.309   1.170  -1.967  1.00  0.00           H  
HETATM   39  H18 UNL     1      -0.211   0.266   0.498  1.00  0.00           H  
HETATM   40  H19 UNL     1      -0.847   0.694  -1.168  1.00  0.00           H  
HETATM   41  H20 UNL     1       0.573  -1.897  -0.288  1.00  0.00           H  
HETATM   42  H21 UNL     1       0.243  -1.413  -2.031  1.00  0.00           H  
HETATM   43  H22 UNL     1      -2.060  -1.324  -1.591  1.00  0.00           H  
HETATM   44  H23 UNL     1      -1.306  -2.907  -1.208  1.00  0.00           H  
HETATM   45  H24 UNL     1      -2.982  -2.638   0.452  1.00  0.00           H  
HETATM   46  H25 UNL     1      -1.366  -2.623   1.129  1.00  0.00           H  
HETATM   47  H26 UNL     1      -3.084  -1.305   2.184  1.00  0.00           H  
HETATM   48  H27 UNL     1      -1.628  -0.377   1.990  1.00  0.00           H  
HETATM   49  H28 UNL     1      -3.522   0.951   1.604  1.00  0.00           H  
HETATM   50  H29 UNL     1      -2.943   0.785  -0.063  1.00  0.00           H  
HETATM   51  H30 UNL     1      -4.557  -1.165  -0.366  1.00  0.00           H  
HETATM   52  H31 UNL     1      -5.102  -0.820   1.304  1.00  0.00           H  
HETATM   53  H32 UNL     1      -6.970   0.621  -1.703  1.00  0.00           H  
HETATM   54  H33 UNL     1      -8.106  -1.319  -0.733  1.00  0.00           H  
HETATM   55  H34 UNL     1      -6.902  -1.363   0.513  1.00  0.00           H  
HETATM   56  H35 UNL     1      -8.913   0.963  -0.097  1.00  0.00           H  
HETATM   57  H36 UNL     1      -7.667   0.982   1.264  1.00  0.00           H  
HETATM   58  H37 UNL     1      -8.459   3.088  -0.085  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17   17   18
CONECT   18   19   20   53
CONECT   19   54   55
CONECT   20   21   56   57
CONECT   21   58
END

HMDB0001480
     RDKit          3D
3-Dehydrosphinganine
 58 57  0  0  0  0  0  0  0  0999 V2000
    8.9669    1.1424    0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869    1.2409    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7481    0.0160    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828    0.2816   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4657   -0.8642   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280   -0.5928   -0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178    0.6351   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    0.9887   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    0.1719   -0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603   -1.2373   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -1.8352   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599   -1.9554    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024   -0.8256    1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195    0.2181    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646   -0.3557    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5442    0.7065   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1277    1.8447   -0.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9121    0.3721   -0.6293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1631   -1.0519   -0.4282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8835    1.2042    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6245    2.5380   -0.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5493    0.4262   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8802    0.7872    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    2.1149    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6716    1.3425   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469    2.1217    0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5510   -0.0468    1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850   -0.8968   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637    1.2463    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341    0.4321   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331   -1.7747   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008   -0.9821    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306   -1.4891   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4490   -0.4093   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4903    0.5311    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978    1.5361   -0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    2.0512   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094    1.1703   -1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112    0.2660    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469    0.6940   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735   -1.8975   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   -1.4131   -2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599   -1.3242   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -2.9069   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823   -2.6384    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663   -2.6230    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837   -1.3054    2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   -0.3773    1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223    0.9508    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426    0.7851   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5570   -1.1650   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1023   -0.8203    1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9700    0.6215   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1057   -1.3192   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9023   -1.3627    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9126    0.9634   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6675    0.9816    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4595    3.0883   -0.0851 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  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 18 53  1  6
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
M  END

Synonyms

Value	Source
3-Dehydro-D-sphinganine	ChEBI
3-Ketodihydrosphingosine	ChEBI
3-Ketosphinganine	ChEBI
(2S)-2-Amino-1-hydroxyoctadecan-3-one	HMDB
1-Hydroxy-2-amino-3-oxo-octadecane	HMDB
2-Amino-1-hydroxy-3-octadecanone	HMDB
KDHS	HMDB
Ketodihydrosphingosine	HMDB
(+-)-Isomer OF ketodihydrosphingosine	HMDB
(S)-Isomer OF ketodihydrosphingosine	HMDB

Molecular Formula

C₁₈H₃₇NO₂

Average Mass

299.4919

Monoisotopic Mass

299.282429433

IUPAC Name

(2S)-2-amino-1-hydroxyoctadecan-3-one

Traditional Name

3-ketosphinganine

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)[C@@H](N)CO

InChI Identifier

InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/t17-/m0/s1

InChI Key

KBUNOSOGGAARKZ-KRWDZBQOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Beta-hydroxy ketones

Alternative Parents

Substituents

Beta-hydroxy ketone
Alpha-aminoketone
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Primary alcohol
Organonitrogen compound
Primary aliphatic amine
Amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

2-amino-1-hydroxyoctadecan-3-one (CHEBI:17862 )
Sphing-4-enines (Sphingosines) (C02934 )
Sphinganines (LMSP01020002 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0013 g/L	ALOGPS
logP	5.45	ALOGPS
logP	5.18	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.38	ChemAxon
pKa (Strongest Basic)	7.54	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	90.03 m³·mol⁻¹	ChemAxon
Polarizability	39.56 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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	splash10-01p9-9120000000-135052b999433b5dd30b	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-03di-9321000000-e0d96cb3bea3c320412a	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	splash10-0f89-2096000000-8323a157b44b31f2331a	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01qa-4491000000-39be7a6025f78d062cb5	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-9510000000-a675e52903f069501f67	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1090000000-e36f44a44812cc09023c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-015j-4090000000-4a24200105a7fd0afd1e	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9020000000-edd2ec1e7a7fae113d2f	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ue9-3069000000-e43a689cbba7742dc5c6	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01q9-9282000000-f83e19a33602a8a25cb8	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-f16a410d8c3330af51f2	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014j-0090000000-7d1c46d2460baf58b0dc	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06ej-3090000000-b775508a0489f38a77f7	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9010000000-b10c9eb2adca17092c8c	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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
MMDBp0192100	Globoside alpha-1,3-N-acetylgalactosaminyltransferase 1	Unknown	Q8N5D6	Homo sapiens
MMDBp0192203	N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase	Enzyme	Q9Y2B2	Homo sapiens
MMDBp0192504	Serine palmitoyltransferase 1	Enzyme	O15269	Homo sapiens
MMDBp0192506	Serine palmitoyltransferase 2	Enzyme	O15270	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
MMDBp0193223	Ganglioside GM2 activator	Enzyme	P17900	Homo sapiens
MMDBp0193531	T-cell surface glycoprotein CD1e, membrane-associated	Enzyme	P15812	Homo sapiens
MMDBp0193636	Epididymal secretory protein E1	Enzyme	P61916	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
MMDBp0193787	3-ketodihydrosphingosine reductase	Enzyme	Q06136	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
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
MMDBp0195732	Serine palmitoyltransferase 3	Enzyme	Q9NUV7	Homo sapiens
MMDBp0195885	Non-lysosomal glucosylceramidase	Enzyme	Q9HCG7	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
MMDBr0000062	3-Dehydrosphinganine	Sphinganine	3-ketodihydrosphingosine reductase		VMH; KEGG	30371894
MMDBr0002123	Palmityl-CoA	3-Dehydrosphinganine	serine palmitoyltransferase, long chain base subunit 1		VMH; KEGG	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
Bacteria	Firmicutes	3	Human stool; Human ; Human feces; Human urine; Human sputum	Indirect association between microbiota composition and metabolites measured in host biospecimen
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Species	Data Source	Reference
Animal	Haliotis	FooDB	Manually Annotated
Animal	Strombidae	FooDB	Manually Annotated
Animal	Clupea harengus harengus	FooDB	Manually Annotated
Animal	Undaria pinnatifida	FooDB	Manually Annotated
Animal	Peprilus triacanthus	FooDB	Manually Annotated
Animal	Rhodophyta	FooDB	Manually Annotated
Animal	Myoxocephalus	FooDB	Manually Annotated
Animal	Eucheuma	FooDB	Manually Annotated
Animal	Saccharina japonica	FooDB	Manually Annotated
Animal	Spirulina	FooDB	Manually Annotated
Animal	Lota lota	FooDB	Manually Annotated
Animal	Porphyra umbilicalis	FooDB	Manually Annotated
Animal	Chondrus crispus	FooDB	Manually Annotated
Animal	Laminaria	FooDB	Manually Annotated
Plant	Dimocarpus longan	FooDB	Manually Annotated
Plant	Citrus aurantiifolia	FooDB	Manually Annotated
Plant	Matricaria recutita	FooDB	Manually Annotated
Plant	Salvia hispanica	FooDB	Manually Annotated
Plant	Lactuca sativa	FooDB	Manually Annotated
Plant	Pimpinella anisum	FooDB	Manually Annotated
Plant	Artemisia dracunculus	FooDB	Manually Annotated
Plant	Cynara cardunculus	FooDB	Manually Annotated
Plant	Vitellaria paradoxa	FooDB	Manually Annotated
Plant	Eragrostis tef	FooDB	Manually Annotated
Plant	Pangium edule	FooDB	Manually Annotated
Plant	Pistacia vera	FooDB	Manually Annotated
Plant	Allium	FooDB	Manually Annotated
Plant	Brassica oleracea var. viridis	FooDB	Manually Annotated
Plant	Agave	FooDB	Manually Annotated
Plant	Hedysarum alpinum	FooDB	Manually Annotated
Plant	Malus pumila	FooDB	Manually Annotated
Plant	Diospyros	FooDB	Manually Annotated
Plant	Punica granatum	FooDB	Manually Annotated
Plant	Vigna aconitifolia	FooDB	Manually Annotated
Plant	Amaranthus	FooDB	Manually Annotated
Plant	Mammea americana	FooDB	Manually Annotated
Plant	Gossypium	FooDB	Manually Annotated
Plant	Brassica alboglabra	FooDB	Manually Annotated
Plant	Beta vulgaris	FooDB	Manually Annotated
Plant	Annona squamosa	FooDB	Manually Annotated
Plant	Apium graveolens var. dulce	FooDB	Manually Annotated
Plant	Vitis	FooDB	Manually Annotated
Plant	Xanthosoma sagittifolium	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Basella alba	FooDB	Manually Annotated
Plant	Capsicum baccatum var. baccatum	FooDB	Manually Annotated
Plant	Citrus latifolia	FooDB	Manually Annotated
Plant	Carya illinoinensis	FooDB	Manually Annotated
Plant	Byrsonima crassifolia	FooDB	Manually Annotated
Plant	Cucumis sativus	FooDB	Manually Annotated
Plant	Capsicum pubescens	FooDB	Manually Annotated
Plant	Crateva religiosa	FooDB	Manually Annotated
Plant	Vitis aestivalis	FooDB	Manually Annotated
Plant	Eugenia javanica	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Mentha arvensis	FooDB	Manually Annotated
Plant	Brassica rapa var. chinensis	FooDB	Manually Annotated
Plant	Cinnamomum aromaticum	FooDB	Manually Annotated
Plant	Ribes rubrum	FooDB	Manually Annotated
Plant	Vaccinium stamineum	FooDB	Manually Annotated
Plant	Ipomoea batatas	FooDB	Manually Annotated
Plant	Chenopodium album	FooDB	Manually Annotated
Plant	Cucurbita maxima	FooDB	Manually Annotated
Plant	Psophocarpus tetragonolobus	FooDB	Manually Annotated
Plant	Portulaca oleracea	FooDB	Manually Annotated
Plant	Solanum lycopersicum var. cerasiforme	FooDB	Manually Annotated
Plant	Pastinaca sativa	FooDB	Manually Annotated
Plant	Allium ampeloprasum	FooDB	Manually Annotated
Plant	Sechium edule	FooDB	Manually Annotated
Plant	Brassica oleracea	FooDB	Manually Annotated
Plant	Grataegosorbus mitschurinii	FooDB	Manually Annotated
Plant	Lactuca sativa l. var. longifolia	FooDB	Manually Annotated
Plant	Diospyros virginiana	FooDB	Manually Annotated
Plant	Origanum x majoricum	FooDB	Manually Annotated
Plant	Rubus x loganobaccus	FooDB	Manually Annotated
Plant	Tragopogon porrifolius	FooDB	Manually Annotated
Plant	Rumex	FooDB	Manually Annotated
Plant	Allium ascalonicum	FooDB	Manually Annotated
Plant	Taraxacum officinale	FooDB	Manually Annotated
Plant	Citrullus lanatus var. fistulosus	FooDB	Manually Annotated
Plant	Curcuma longa	FooDB	Manually Annotated
Plant	Rubus chamaemorus	FooDB	Manually Annotated
Plant	Amelanchier alnifolia	FooDB	Manually Annotated
Plant	Eugenia uniflora	FooDB	Manually Annotated
Plant	Elettaria cardamomum	FooDB	Manually Annotated
Plant	Ananas comosus	FooDB	Manually Annotated
Plant	Persea americana	FooDB	Manually Annotated
Plant	Annona reticulata	FooDB	Manually Annotated
Plant	Sesbania bispinosa	FooDB	Manually Annotated
Plant	Ribes x nidigrolaria	FooDB	Manually Annotated
Plant	Garcinia mangostana	FooDB	Manually Annotated
Plant	Chenopodium quinoa	FooDB	Manually Annotated
Plant	Cichorium intybus	FooDB	Manually Annotated
Plant	Brassica oleracea var. botrytis	FooDB	Manually Annotated
Plant	Lathyrus sativus	FooDB	Manually Annotated
Plant	Dioscorea pentaphylla	FooDB	Manually Annotated
Plant	Allium tuberosum	FooDB	Manually Annotated
Plant	Corchorus olitorius	FooDB	Manually Annotated
Plant	Cucumis melo	FooDB	Manually Annotated
Plant	Juglans nigra	FooDB	Manually Annotated
Plant	Gaylussacia baccata	FooDB	Manually Annotated
Plant	Petasites japonicus	FooDB	Manually Annotated
Plant	Prunus tomentosa	FooDB	Manually Annotated
Plant	Cinnamomum verum	FooDB	Manually Annotated
Plant	Glycine max	FooDB	Manually Annotated
Plant	Maranta arundinacea	FooDB	Manually Annotated
Plant	Mentha x piperita	FooDB	Manually Annotated
Plant	Matteuccia struthiopteris	FooDB	Manually Annotated
Plant	Cucurbita moschata	FooDB	Manually Annotated
Plant	Ocimum basilicum	FooDB	Manually Annotated
Plant	Macadamia	FooDB	Manually Annotated
Plant	Tilia	FooDB	Manually Annotated
Plant	Vaccinium myrtilloides	FooDB	Manually Annotated
Plant	Citrus limon	FooDB	Manually Annotated
Plant	Papaver	FooDB	Manually Annotated
Plant	Rosa	FooDB	Manually Annotated
Plant	Capsicum annuum var. annuum	FooDB	Manually Annotated
Plant	Nelumbo	FooDB	Manually Annotated
Plant	Apium graveolens var. rapaceum	FooDB	Manually Annotated
Plant	Brassica oleracea var. conica	FooDB	Manually Annotated
Plant	Annona cherimola	FooDB	Manually Annotated
Plant	Sesamum orientale	FooDB	Manually Annotated
Plant	Lippia graveolens	FooDB	Manually Annotated
Plant	Brassica rapa var. pekinensis	FooDB	Manually Annotated
Plant	Brassica rapa	FooDB	Manually Annotated
Plant	Prunus	FooDB	Manually Annotated
Plant	Capparis spinosa	FooDB	Manually Annotated
Plant	Citrus sinensis	FooDB	Manually Annotated
Plant	Lens culinaris	FooDB	Manually Annotated
Plant	Vaccinium deliciosum	FooDB	Manually Annotated
Plant	Phaseolus lunatus	FooDB	Manually Annotated
Plant	Artocarpus heterophyllus	FooDB	Manually Annotated
Plant	Prunus virginiana	FooDB	Manually Annotated
Plant	Musa acuminata	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. unguiculata	FooDB	Manually Annotated
Plant	Citrullus lanatus	FooDB	Manually Annotated
Plant	Macadamia tetraphylla	FooDB	Manually Annotated
Plant	Linum usitatissimum	FooDB	Manually Annotated
Plant	Lagenaria siceraria	FooDB	Manually Annotated
Plant	Carissa macrocarpa	FooDB	Manually Annotated
Plant	Phyllostachys edulis	FooDB	Manually Annotated
Plant	Carum carvi	FooDB	Manually Annotated
Plant	Satureja hortensis	FooDB	Manually Annotated
Plant	Citrus reticulata	FooDB	Manually Annotated
Plant	Averrhoa carambola	FooDB	Manually Annotated
Plant	Prunus domestica	FooDB	Manually Annotated
Plant	Prunus armeniaca	FooDB	Manually Annotated
Plant	Allium schoenoprasum	FooDB	Manually Annotated
Plant	Sorbus aucuparia	FooDB	Manually Annotated
Plant	Brassica rapa var. rapa	FooDB	Manually Annotated
Plant	Nelumbo nucifera	FooDB	Manually Annotated
Plant	Brassica oleracea var. costata	FooDB	Manually Annotated
Plant	Panax	FooDB	Manually Annotated
Plant	Bertholletia excelsa	FooDB	Manually Annotated
Plant	Anethum graveolens	FooDB	Manually Annotated
Plant	Ceratonia siliqua	FooDB	Manually Annotated
Plant	Coriandrum sativum	FooDB	Manually Annotated
Plant	Cymbopogon citratus	FooDB	Manually Annotated
Plant	Luffa aegyptiaca	FooDB	Manually Annotated
Plant	Vigna umbellata	FooDB	Manually Annotated
Plant	Carthamus tinctorius	FooDB	Manually Annotated
Plant	Rubus occidentalis	FooDB	Manually Annotated
Plant	Cicer arietinum	FooDB	Manually Annotated
Plant	Allium fistulosum	FooDB	Manually Annotated
Plant	Capsicum	FooDB	Manually Annotated
Plant	Lupinus	FooDB	Manually Annotated
Plant	Anacardium occidentale	FooDB	Manually Annotated
Plant	Tilia cordata	FooDB	Manually Annotated
Plant	Vaccinium alaskaense	FooDB	Manually Annotated
Plant	Prunus persica var. nucipersica	FooDB	Manually Annotated
Plant	Durio zibethinus	FooDB	Manually Annotated
Plant	Eriobotrya japonica	FooDB	Manually Annotated
Plant	Brassica napus var. pabularia	FooDB	Manually Annotated
Plant	Ribes glandulosum	FooDB	Manually Annotated
Plant	Diospyros kaki	FooDB	Manually Annotated
Plant	Camellia sinensis	FooDB	Manually Annotated
Plant	Oenothera biennis	FooDB	Manually Annotated
Plant	Virola surinamensis	FooDB	Manually Annotated
Plant	Verbena officinalis	FooDB	Manually Annotated
Plant	Vaccinium oxycoccos	FooDB	Manually Annotated
Plant	Rumex acetosa	FooDB	Manually Annotated
Plant	Theobroma cacao	FooDB	Manually Annotated
Plant	Solanum lycopersicum var. lycopersicum	FooDB	Manually Annotated
Plant	Phaseolus vulgaris	FooDB	Manually Annotated
Plant	Aloysia triphylla	FooDB	Manually Annotated
Plant	Pyrus pyrifolia	FooDB	Manually Annotated
Plant	Vaccinium parvifolium	FooDB	Manually Annotated
Plant	Capsicum chinense	FooDB	Manually Annotated
Plant	Daucus carota ssp. sativus	FooDB	Manually Annotated
Plant	Brassica oleracea var. capitata	FooDB	Manually Annotated
Plant	Vaccinium myrtillus	FooDB	Manually Annotated
Plant	Vaccinium reticulatum	FooDB	Manually Annotated
Plant	Syzygium aromaticum	FooDB	Manually Annotated
Plant	Solanum quitoense	FooDB	Manually Annotated
Plant	Theobroma grandiflorum	FooDB	Manually Annotated
Plant	Ginkgo biloba	FooDB	Manually Annotated
Plant	Vicia faba	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. cylindrica	FooDB	Manually Annotated
Plant	Flammulina velutipes	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Satureja montana	FooDB	Manually Annotated
Plant	Citrus japonica	FooDB	Manually Annotated
Plant	Perideridia oregana	FooDB	Manually Annotated
Plant	Vaccinium arboreum	FooDB	Manually Annotated
Plant	Prunus avium	FooDB	Manually Annotated
Plant	Pouteria sapota	FooDB	Manually Annotated
Plant	Wasabia japonica	FooDB	Manually Annotated
Plant	Origanum onites	FooDB	Manually Annotated
Plant	Piper nigrum	FooDB	Manually Annotated
Plant	Vitis vinifera	FooDB	Manually Annotated
Plant	Capsicum annuum	FooDB	Manually Annotated
Plant	Viburnum edule	FooDB	Manually Annotated
Plant	Origanum vulgare	FooDB	Manually Annotated
Plant	Dioscorea	FooDB	Manually Annotated
Plant	Momordica charantia	FooDB	Manually Annotated
Plant	Vaccinium uliginosum	FooDB	Manually Annotated
Plant	Rubus ursinus x idaeus	FooDB	Manually Annotated
Plant	Castanea	FooDB	Manually Annotated
Plant	Brassica oleracea var. italica	FooDB	Manually Annotated
Plant	Pleurotus ostreatus	FooDB	Manually Annotated
Plant	Cirsium	FooDB	Manually Annotated
Plant	Opuntia	FooDB	Manually Annotated
Plant	Raphanus sativus var. sativus	FooDB	Manually Annotated
Plant	Colocasia esculenta	FooDB	Manually Annotated
Plant	Anthriscus cerefolium	FooDB	Manually Annotated
Plant	Solanum melongena	FooDB	Manually Annotated
Plant	Prunus persica var. persica	FooDB	Manually Annotated
Plant	Nuphar lutea	FooDB	Manually Annotated
Plant	Pachyrhizus erosus	FooDB	Manually Annotated
Plant	Lupinus albus	FooDB	Manually Annotated
Plant	Myristica fragrans	FooDB	Manually Annotated
Plant	Cichorium endivia	FooDB	Manually Annotated
Plant	Elaeis	FooDB	Manually Annotated
Plant	Feijoa sellowiana	FooDB	Manually Annotated
Plant	Dysphania ambrosioides	FooDB	Manually Annotated
Plant	Cinnamomum	FooDB	Manually Annotated
Plant	Ribes uva-crispa	FooDB	Manually Annotated
Plant	Raphanus sativus var. niger	FooDB	Manually Annotated
Plant	Photinia melanocarpa	FooDB	Manually Annotated
Plant	Apium graveolens	FooDB	Manually Annotated
Plant	Vaccinium	FooDB	Manually Annotated
Plant	Lablab purpureus	FooDB	Manually Annotated
Plant	Rheum rhabarbarum	FooDB	Manually Annotated
Plant	Crocus sativus	FooDB	Manually Annotated
Plant	Salvia officinalis	FooDB	Manually Annotated
Plant	Syzygium jambos	FooDB	Manually Annotated
Plant	Salix pulchra	FooDB	Manually Annotated
Plant	Citrus maxima	FooDB	Manually Annotated
Plant	Castanea sativa	FooDB	Manually Annotated
Plant	Fagus	FooDB	Manually Annotated
Plant	Cydonia oblonga	FooDB	Manually Annotated
Plant	Annona muricata	FooDB	Manually Annotated
Plant	Opuntia cochenillifera	FooDB	Manually Annotated
Plant	Vaccinium ovatum	FooDB	Manually Annotated
Plant	Cucurbita	FooDB	Manually Annotated
Plant	Cocos nucifera	FooDB	Manually Annotated
Plant	Thymus pulegioides	FooDB	Manually Annotated
Plant	Phaseolus coccineus	FooDB	Manually Annotated
Plant	Mespilus germanica	FooDB	Manually Annotated
Plant	Tamarindus indica	FooDB	Manually Annotated
Plant	Brassica rapa var. perviridis	FooDB	Manually Annotated
Plant	Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant	Mentha aquatica	FooDB	Manually Annotated
Plant	Salvia elegans	FooDB	Manually Annotated
Plant	Mentha	FooDB	Manually Annotated
Plant	Sagittaria latifolia	FooDB	Manually Annotated
Plant	Sambucus	FooDB	Manually Annotated
Plant	Syzygium cumini	FooDB	Manually Annotated
Plant	Pinus	FooDB	Manually Annotated
Plant	Psidium guajava	FooDB	Manually Annotated
Plant	Olea europaea	FooDB	Manually Annotated
Plant	Typha angustifolia	FooDB	Manually Annotated
Plant	Tilia tomentosa	FooDB	Manually Annotated
Plant	Empetrum nigrum	FooDB	Manually Annotated
Plant	Myrica rubra	FooDB	Manually Annotated
Plant	Solanum tuberosum	FooDB	Manually Annotated
Plant	Valerianella locusta	FooDB	Manually Annotated
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	Manually Annotated
Plant	Sisymbrium	FooDB	Manually Annotated
Plant	Daucus carota	FooDB	Manually Annotated
Plant	Vaccinium vitis-idaea	FooDB	Manually Annotated
Plant	Vanilla	FooDB	Manually Annotated
Plant	Carya	FooDB	Manually Annotated
Plant	Physalis philadelphica var. immaculata	FooDB	Manually Annotated
Plant	Borago officinalis	FooDB	Manually Annotated
Plant	Manihot esculenta	FooDB	Manually Annotated
Plant	Raphanus sativus	FooDB	Manually Annotated
Plant	Scorzonera hispanica	FooDB	Manually Annotated
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	Manually Annotated
Plant	Hyssopus officinalis	FooDB	Manually Annotated
Plant	Vigna radiata	FooDB	Manually Annotated
Plant	Prunus dulcis	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	Manually Annotated
Plant	Angelica keiskei	FooDB	Manually Annotated
Plant	Beta vulgaris ssp. cicla	FooDB	Manually Annotated
Plant	Ipomoea aquatica	FooDB	Manually Annotated
Plant	Musa x paradisiaca	FooDB	Manually Annotated
Plant	Rubus spectabilis	FooDB	Manually Annotated
Plant	Cuminum cyminum	FooDB	Manually Annotated
Plant	Allium sativum	FooDB	Manually Annotated
Plant	Cantharellus cibarius	FooDB	Manually Annotated
Plant	Sinapis alba	FooDB	Manually Annotated
Plant	Fragaria x ananassa	FooDB	Manually Annotated
Plant	Arachis hypogaea	FooDB	Manually Annotated
Plant	Brassica ruvo	FooDB	Manually Annotated
Plant	Pyrus communis	FooDB	Manually Annotated
Plant	Rubus idaeus	FooDB	Manually Annotated
Plant	Morus nigra	FooDB	Manually Annotated
Plant	Apium graveolens var. secalinum	FooDB	Manually Annotated
Plant	Abelmoschus esculentus	FooDB	Manually Annotated
Plant	Moringa oleifera	FooDB	Manually Annotated
Plant	Solanum lycopersicum	FooDB	Manually Annotated
Plant	Pinus edulis	FooDB	Manually Annotated
Plant	Passiflora edulis	FooDB	Manually Annotated
Plant	Opuntia macrorhiza	FooDB	Manually Annotated
Plant	Vigna angularis	FooDB	Manually Annotated
Plant	Manilkara zapota	FooDB	Manually Annotated
Plant	Cucurbita pepo var. clypeata	FooDB	Manually Annotated
Plant	Allium cepa	FooDB	Manually Annotated
Plant	Corylus	FooDB	Manually Annotated
Plant	Mentha spicata	FooDB	Manually Annotated
Plant	Malus	FooDB	Manually Annotated
Plant	Juglans	FooDB	Manually Annotated
Plant	Sambucus nigra	FooDB	Manually Annotated
Plant	Helianthus annuus	FooDB	Manually Annotated
Plant	Mangifera indica	FooDB	Manually Annotated
Plant	Ribes nigrum	FooDB	Manually Annotated
Plant	Zingiber officinale	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Illicium verum	FooDB	Manually Annotated
Plant	Petroselinum crispum	FooDB	Manually Annotated
Plant	Pisum sativum	FooDB	Manually Annotated
Plant	Chamaemelum nobile	FooDB	Manually Annotated
Plant	Auricularia auricula-judae	FooDB	Manually Annotated
Plant	Laurus nobilis	FooDB	Manually Annotated
Plant	Attalea speciosa	FooDB	Manually Annotated
Plant	Juglans ailanthifolia	FooDB	Manually Annotated
Plant	Polygonum alpinum	FooDB	Manually Annotated
Plant	Melissa officinalis	FooDB	Manually Annotated
Plant	Hippophae rhamnoides	FooDB	Manually Annotated
Plant	Brassica juncea	FooDB	Manually Annotated
Plant	Pediomelum esculentum	FooDB	Manually Annotated
Plant	Auricularia polytricha	FooDB	Manually Annotated
Plant	Camellia oleifera	FooDB	Manually Annotated
Plant	Chrysanthemum coronarium	FooDB	Manually Annotated
Plant	Eleocharis dulcis	FooDB	Manually Annotated
Plant	Vaccinium corymbosum	FooDB	Manually Annotated
Plant	Spinacia oleracea	FooDB	Manually Annotated
Plant	Actinidia chinensis	FooDB	Manually Annotated
Plant	Carica papaya	FooDB	Manually Annotated
Plant	Thymus vulgaris	FooDB	Manually Annotated
Plant	Rubus arcticus	FooDB	Manually Annotated
Plant	Pimenta dioica	FooDB	Manually Annotated
Plant	Medicago sativa	FooDB	Manually Annotated
Plant	Agaricus bisporus	FooDB	Manually Annotated
Plant	Cajanus cajan	FooDB	Manually Annotated
Plant	Vigna mungo	FooDB	Manually Annotated
Plant	Rumex articus	FooDB	Manually Annotated
Plant	Hibiscus sabdariffa	FooDB	Manually Annotated
Plant	Benincasa hispida	FooDB	Manually Annotated
Plant	Canarium ovatum	FooDB	Manually Annotated
Plant	Origanum majorana	FooDB	Manually Annotated
Plant	Armoracia rusticana	FooDB	Manually Annotated
Plant	Ribes aureum var. villosum	FooDB	Manually Annotated
Plant	Prunus persica	FooDB	Manually Annotated
Plant	Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant	Brassica oleracea var. gemmifera	FooDB	Manually Annotated
Plant	Foeniculum vulgare	FooDB	Manually Annotated
Plant	Arctium lappa	FooDB	Manually Annotated
Plant	Vaccinium macrocarpon	FooDB	Manually Annotated
Plant	Brassica oleracea var. gongylodes	FooDB	Manually Annotated
Plant	Phoenix dactylifera	FooDB	Manually Annotated
Plant	Juglans cinerea	FooDB	Manually Annotated
Plant	Eruca vesicaria ssp. sativa	FooDB	Manually Annotated
Plant	Artocarpus altilis	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Prunus cerasus	FooDB	Manually Annotated
Plant	Metroxylon sagu	FooDB	Manually Annotated
Plant	Vigna unguiculata	FooDB	Manually Annotated
Plant	Cynara scolymus	FooDB	Manually Annotated
Plant	Cyathea	FooDB	Manually Annotated
Plant	Vitis rotundifolia	FooDB	Manually Annotated
Plant	Rosmarinus officinalis	FooDB	Manually Annotated
Plant	Brosimum alicastrum	FooDB	Manually Annotated
Plant	Lentinus edodes	FooDB	Manually Annotated
Plant	Psidium cattleianum	FooDB	Manually Annotated
Plant	Citrus x paradisi	FooDB	Manually Annotated
Plant	Castanea mollissima	FooDB	Manually Annotated
Plant	Ficus carica	FooDB	Manually Annotated
Plant	Morus	FooDB	Manually Annotated
Plant	Lepidium sativum	FooDB	Manually Annotated
Plant	Vitis labrusca	FooDB	Manually Annotated
Plant	Beta vulgaris var. rubra	FooDB	Manually Annotated
Plant	Phytolacca americana	FooDB	Manually Annotated
Plant	Grifola frondosa	FooDB	Manually Annotated
Plant	Helianthus tuberosus	FooDB	Manually Annotated
Plant	Tetragonia tetragonioides	FooDB	Manually Annotated
Plant	Artemisia vulgaris	FooDB	Manually Annotated
Plant	Cucumis metuliferus	FooDB	Manually Annotated
Plant	Myrica	FooDB	Manually Annotated
Plant	Nephelium lappaceum	FooDB	Manually Annotated
Plant	Castanea crenata	FooDB	Manually Annotated
Plant	Litchi chinensis	FooDB	Manually Annotated
Plant	Corylus avellana	FooDB	Manually Annotated
Plant	Quercus	FooDB	Manually Annotated
Plant	Vaccinium angustifolium	FooDB	Manually Annotated
Plant	Juglans regia	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Malpighia emarginata	FooDB	Manually Annotated
Plant	Trigonella foenum-graecum	FooDB	Manually Annotated
Plant	Physalis	FooDB	Manually Annotated
Plant	Thelesperma	FooDB	Manually Annotated
Plant	Brassica oleracea var. sabauda	FooDB	Manually Annotated
Plant	Brassica napus	FooDB	Manually Annotated
Plant	Asparagus officinalis	FooDB	Manually Annotated
Plant	Chamerion angustifolium	FooDB	Manually Annotated
Plant	Vaccinium elliottii	FooDB	Manually Annotated
Plant	Levisticum officinale	FooDB	Manually Annotated
Plant	Ziziphus zizyphus	FooDB	Manually Annotated

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified				HMDB
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	29808030

External Links

HMDB ID

HMDB0001480

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022645

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

Not Available

METLIN ID

3428

PubChem Compound

439853

PDB ID

Not Available

ChEBI ID

17862

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Stoffel W, Assmann G, Binczek E: Metabolism of sphingosine bases. 13. Enzymatic synthesis of 1-phosphate esters of 4t-sphingenine (sphingosine), sphinganine (dihydrosphingosine), 4-hydroxysphinganine (phytosphingosine) and 3-dehydrosphinganine by erythrocytes. Hoppe Seylers Z Physiol Chem. 1970 May;351(5):635-42. doi: 10.1515/bchm2.1970.351.1.635. [PubMed:4315749 ]
Newman H: A short, simple synthetic route to 3-dehydrosphinganine and related compounds. Chem Phys Lipids. 1974 Feb;12(1):48-52. doi: 10.1016/0009-3084(74)90068-1. [PubMed:4362562 ]

Showing metabocard for 3-Dehydrosphinganine (MMDBc0000569)

MOL for #<Metabolite:0x00007fdb0c493100>

3D MOL for #<Metabolite:0x00007fdb0c493100>

3D SDF for #<Metabolite:0x00007fdb0c493100>

3D-SDF for #<Metabolite:0x00007fdb0c493100>

PDB for #<Metabolite:0x00007fdb0c493100>

3D PDB for #<Metabolite:0x00007fdb0c493100>

SMILES for #<Metabolite:0x00007fdb0c493100>

INCHI for #<Metabolite:0x00007fdb0c493100>

Structure for #<Metabolite:0x00007fdb0c493100>

3D Structure for #<Metabolite:0x00007fdb0c493100>