MiMeDB: Showing metabocard for Sphinganine (MMDBc0000779)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:54:45 UTC

Update Date

2024-04-30 19:33:40 UTC

Metabolite ID

MMDBc0000779

Metabolite Identification

Common Name

Sphinganine

Description

Sphinganine belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. Thus, sphinganine is considered to be a sphingoid base lipid molecule. Sphinganine is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Sphinganine exists in all living species, ranging from bacteria to humans. Within humans, sphinganine participates in a number of enzymatic reactions. In particular, sphinganine can be converted into 3-dehydrosphinganine through its interaction with the enzyme 3-ketodihydrosphingosine reductase. In addition, sphinganine can be converted into sphinganine 1-phosphate; which is catalyzed by the enzyme sphingosine kinase 2. Outside of the human body, sphinganine has been detected, but not quantified in, several different foods, such as Mexican oregano, jostaberries, winter squash, angelica, and epazotes. This could make sphinganine a potential biomarker for the consumption of these foods. Sphinganine blocks postlysosomal cholesterol transport by inhibiting low-density lipoprotein-induced esterification of cholesterol and causing unesterified cholesterol to accumulate in perinuclear vesicles. It has been suggested that endogenous sphinganine may inhibit cholesterol transport in Niemann-Pick Type C (NPC) disease (PMID: 1817037 ).

Structure

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

HMDB0000269
     RDKit          3D
Sphinganine
 60 59  0  0  0  0  0  0  0  0999 V2000
    8.1918   -0.9087   -1.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6060   -1.3803   -0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406   -0.7233   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6987   -1.2106    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3547   -0.5531    1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9151    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032   -0.3377    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938    1.1273    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984    1.9553    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196    1.9012    1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890    0.6579    2.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868    0.1077    1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719    1.0713    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622    0.5087   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2279   -0.7531   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1222   -1.3169   -1.0849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7059   -2.4797   -0.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2002   -0.3353   -1.4925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0524   -0.9019   -2.5309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0572    0.0384   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6927   -1.0988    0.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5047   -0.2173   -2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872   -1.7869   -2.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1584   -0.3827   -1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2453   -1.1376    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511   -2.4730   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3038    0.3736   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089   -1.0563   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4547   -2.3093    0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3888   -1.1011    1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878    0.5389    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681   -0.8735    2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -1.9874   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890   -0.4104   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570   -0.8693    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375   -0.6739   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167    1.4512   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784    1.4218    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739    1.8175   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520    3.0420    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977    2.6930    1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107    2.2691    2.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    0.9163    2.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370   -0.1026    2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345   -0.3195    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -0.7735    1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391    1.3174    1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    2.0329    0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146    0.3380   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2875    1.3115   -0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665   -0.5972    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140   -1.5111    0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4863   -1.5293   -1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5214   -2.6812   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7754    0.5897   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5063   -1.3403   -3.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6647   -0.1481   -2.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4299    0.4725    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7974    0.7981   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3599   -0.8948    0.8588 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
 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
 16 53  1  6
 17 54  1  0
 18 55  1  6
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
M  END


  Mrv1652309032023592D          

 21 20  0  0  0  0            999 V2000
10011.267010007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.551410007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.836010007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.122510007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.407010007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.691510007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.975810007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.261110007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.546210007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.831510007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.116910007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.402110007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.687310007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.972610007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.258010007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.980310007.8977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10012.695910007.4857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10013.409310007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.124810007.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.695910006.6603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10011.980310008.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  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
 16 17  1  0  0  0  0
 16 21  1  1  0  0  0
 17 18  1  0  0  0  0
 17 20  1  6  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000779

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1

> <INCHI_KEY>
OTKJDMGTUTTYMP-ZWKOTPCHSA-N

> <FORMULA>
C18H39NO2

> <MOLECULAR_WEIGHT>
301.5078

> <EXACT_MASS>
301.298079497

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
40.67780377159129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-2-aminooctadecane-1,3-diol

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
4.772594245333334

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.262227395125855

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.419876288941946

> <JCHEM_PKA_STRONGEST_BASIC>
9.287692505029561

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
90.92939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sphinganine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000269
     RDKit          3D
Sphinganine
 60 59  0  0  0  0  0  0  0  0999 V2000
    8.1918   -0.9087   -1.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6060   -1.3803   -0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406   -0.7233   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6987   -1.2106    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3547   -0.5531    1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9151    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032   -0.3377    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938    1.1273    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984    1.9553    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196    1.9012    1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890    0.6579    2.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868    0.1077    1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719    1.0713    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622    0.5087   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2279   -0.7531   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1222   -1.3169   -1.0849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7059   -2.4797   -0.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2002   -0.3353   -1.4925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0524   -0.9019   -2.5309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0572    0.0384   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6927   -1.0988    0.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5047   -0.2173   -2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872   -1.7869   -2.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1584   -0.3827   -1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2453   -1.1376    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511   -2.4730   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3038    0.3736   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089   -1.0563   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4547   -2.3093    0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3888   -1.1011    1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878    0.5389    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681   -0.8735    2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -1.9874   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890   -0.4104   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570   -0.8693    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375   -0.6739   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167    1.4512   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784    1.4218    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739    1.8175   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520    3.0420    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977    2.6930    1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107    2.2691    2.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    0.9163    2.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370   -0.1026    2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345   -0.3195    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -0.7735    1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391    1.3174    1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    2.0329    0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146    0.3380   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2875    1.3115   -0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665   -0.5972    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140   -1.5111    0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4863   -1.5293   -1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5214   -2.6812   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7754    0.5897   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5063   -1.3403   -3.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6647   -0.1481   -2.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4299    0.4725    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7974    0.7981   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3599   -0.8948    0.8588 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
 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
 16 53  1  6
 17 54  1  0
 18 55  1  6
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
M  END

HEADER    PROTEIN                                 03-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-20         0                                  
HETATM    1  C   UNK     0    8687.6988680.640   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8686.3638681.409   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8685.0278680.640   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8683.6958681.409   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8682.3608680.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8681.0248681.409   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8679.6888680.640   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8678.3548681.409   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8677.0208680.640   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8675.6858681.409   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8674.3528680.640   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8673.0178681.409   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8671.6838680.640   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8670.3498681.409   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8669.0158680.640   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8689.0308681.409   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8690.3668680.640   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8691.6978681.409   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0    8693.0338680.640   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0    8690.3668679.099   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0    8689.0308682.948   0.000  0.00  0.00           O+0
CONECT    1    2   16                                                       
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                                                            
CONECT   16    1   17   21                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17                                                            
CONECT   21   16                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0000269
HETATM    1  C1  UNL     1       8.192  -0.909  -1.901  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.606  -1.380  -0.587  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.241  -0.723  -0.334  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.699  -1.211   0.964  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.355  -0.553   1.245  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.412  -0.915   0.140  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.003  -0.338   0.370  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.094   1.127   0.422  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.898   1.955   0.572  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.020   1.901   1.733  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.689   0.658   2.091  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.587   0.108   1.014  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.672   1.071   0.619  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.562   0.509  -0.465  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.228  -0.753  -0.005  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.122  -1.317  -1.085  1.00  0.00           C  
HETATM   17  O1  UNL     1      -5.706  -2.480  -0.594  1.00  0.00           O  
HETATM   18  C17 UNL     1      -6.200  -0.335  -1.493  1.00  0.00           C  
HETATM   19  N1  UNL     1      -7.052  -0.902  -2.531  1.00  0.00           N  
HETATM   20  C18 UNL     1      -7.057   0.038  -0.305  1.00  0.00           C  
HETATM   21  O2  UNL     1      -7.693  -1.099   0.177  1.00  0.00           O  
HETATM   22  H1  UNL     1       7.505  -0.217  -2.425  1.00  0.00           H  
HETATM   23  H2  UNL     1       8.387  -1.787  -2.551  1.00  0.00           H  
HETATM   24  H3  UNL     1       9.158  -0.383  -1.686  1.00  0.00           H  
HETATM   25  H4  UNL     1       8.245  -1.138   0.272  1.00  0.00           H  
HETATM   26  H5  UNL     1       7.451  -2.473  -0.582  1.00  0.00           H  
HETATM   27  H6  UNL     1       6.304   0.374  -0.359  1.00  0.00           H  
HETATM   28  H7  UNL     1       5.609  -1.056  -1.201  1.00  0.00           H  
HETATM   29  H8  UNL     1       5.455  -2.309   0.853  1.00  0.00           H  
HETATM   30  H9  UNL     1       6.389  -1.101   1.808  1.00  0.00           H  
HETATM   31  H10 UNL     1       4.588   0.539   1.307  1.00  0.00           H  
HETATM   32  H11 UNL     1       3.968  -0.874   2.250  1.00  0.00           H  
HETATM   33  H12 UNL     1       3.393  -1.987  -0.055  1.00  0.00           H  
HETATM   34  H13 UNL     1       3.789  -0.410  -0.794  1.00  0.00           H  
HETATM   35  H14 UNL     1       1.657  -0.869   1.261  1.00  0.00           H  
HETATM   36  H15 UNL     1       1.438  -0.674  -0.547  1.00  0.00           H  
HETATM   37  H16 UNL     1       2.617   1.451  -0.536  1.00  0.00           H  
HETATM   38  H17 UNL     1       2.878   1.422   1.201  1.00  0.00           H  
HETATM   39  H18 UNL     1       0.274   1.817  -0.357  1.00  0.00           H  
HETATM   40  H19 UNL     1       1.252   3.042   0.459  1.00  0.00           H  
HETATM   41  H20 UNL     1      -0.798   2.693   1.605  1.00  0.00           H  
HETATM   42  H21 UNL     1       0.511   2.269   2.691  1.00  0.00           H  
HETATM   43  H22 UNL     1      -1.402   0.916   2.943  1.00  0.00           H  
HETATM   44  H23 UNL     1      -0.037  -0.103   2.476  1.00  0.00           H  
HETATM   45  H24 UNL     1      -1.035  -0.320   0.153  1.00  0.00           H  
HETATM   46  H25 UNL     1      -2.107  -0.773   1.494  1.00  0.00           H  
HETATM   47  H26 UNL     1      -3.239   1.317   1.538  1.00  0.00           H  
HETATM   48  H27 UNL     1      -2.275   2.033   0.236  1.00  0.00           H  
HETATM   49  H28 UNL     1      -2.915   0.338  -1.348  1.00  0.00           H  
HETATM   50  H29 UNL     1      -4.288   1.312  -0.720  1.00  0.00           H  
HETATM   51  H30 UNL     1      -4.767  -0.597   0.938  1.00  0.00           H  
HETATM   52  H31 UNL     1      -3.414  -1.511   0.130  1.00  0.00           H  
HETATM   53  H32 UNL     1      -4.486  -1.529  -1.982  1.00  0.00           H  
HETATM   54  H33 UNL     1      -6.521  -2.681  -1.111  1.00  0.00           H  
HETATM   55  H34 UNL     1      -5.775   0.590  -1.911  1.00  0.00           H  
HETATM   56  H35 UNL     1      -6.506  -1.340  -3.293  1.00  0.00           H  
HETATM   57  H36 UNL     1      -7.665  -0.148  -2.901  1.00  0.00           H  
HETATM   58  H37 UNL     1      -6.430   0.473   0.472  1.00  0.00           H  
HETATM   59  H38 UNL     1      -7.797   0.798  -0.635  1.00  0.00           H  
HETATM   60  H39 UNL     1      -8.360  -0.895   0.859  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   18   53
CONECT   17   54
CONECT   18   19   20   55
CONECT   19   56   57
CONECT   20   21   58   59
CONECT   21   60
END

HMDB0000269
     RDKit          3D
Sphinganine
 60 59  0  0  0  0  0  0  0  0999 V2000
    8.1918   -0.9087   -1.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6060   -1.3803   -0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406   -0.7233   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6987   -1.2106    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3547   -0.5531    1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9151    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032   -0.3377    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938    1.1273    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984    1.9553    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196    1.9012    1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890    0.6579    2.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868    0.1077    1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719    1.0713    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622    0.5087   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2279   -0.7531   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1222   -1.3169   -1.0849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7059   -2.4797   -0.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2002   -0.3353   -1.4925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0524   -0.9019   -2.5309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0572    0.0384   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6927   -1.0988    0.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5047   -0.2173   -2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872   -1.7869   -2.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1584   -0.3827   -1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2453   -1.1376    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511   -2.4730   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3038    0.3736   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089   -1.0563   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4547   -2.3093    0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3888   -1.1011    1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878    0.5389    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681   -0.8735    2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -1.9874   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890   -0.4104   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570   -0.8693    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375   -0.6739   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167    1.4512   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784    1.4218    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739    1.8175   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520    3.0420    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977    2.6930    1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107    2.2691    2.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    0.9163    2.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370   -0.1026    2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345   -0.3195    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -0.7735    1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391    1.3174    1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    2.0329    0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146    0.3380   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2875    1.3115   -0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665   -0.5972    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140   -1.5111    0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4863   -1.5293   -1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5214   -2.6812   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7754    0.5897   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5063   -1.3403   -3.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6647   -0.1481   -2.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4299    0.4725    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7974    0.7981   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3599   -0.8948    0.8588 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
 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
 16 53  1  6
 17 54  1  0
 18 55  1  6
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
M  END

Synonyms

Value	Source
(2S,3R)-2-Amino-1,3-octadecanediol	ChEBI
(2S,3R)-2-Aminooctadecane-1,3-diol	ChEBI
(R-(R,s))-2-aminooctadecane-1,3-diol	ChEBI
2-Amino-1,3-dihydroxyoctadecane	ChEBI
C18-Dihydrosphingosine	ChEBI
C18-Sphinganine	ChEBI
D-Erythro-1,3-dihydroxy-2-aminooctadecane	ChEBI
D-Erythro-2-amino-1,3-octadecanediol	ChEBI
D-Erythro-C18-dihydrosphingosine	ChEBI
D18:0	ChEBI
Dihydrosphingosine	ChEBI
Octadecasphinganine	ChEBI
Safingol	ChEBI
Erythro-D-sphinganine	HMDB
2-Aminooctadecane-1,3-diol	HMDB
Threo-dihydrosphingosine	HMDB
2-Amino-D-erythro-1,3-octadecanediol	HMDB
C18-Dihydro-sphingosine	HMDB
D-Erythro-sphinganine	HMDB
Dihydro-C18-sphingosine	HMDB
Erythro-sphinganine	HMDB
[R-(R,s)]-2-amino-1,3-octadecanediol	HMDB
(2S,3R)-Sphinganine	HMDB
D-Erythro-dihydrosphingosine	HMDB
SP(D18:0)	HMDB
Sphinganine	HMDB

Molecular Formula

C₁₈H₃₉NO₂

Average Mass

301.5078

Monoisotopic Mass

301.298079497

IUPAC Name

(2S,3R)-2-aminooctadecane-1,3-diol

Traditional Name

sphinganine

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1

InChI Key

OTKJDMGTUTTYMP-ZWKOTPCHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

1,2-aminoalcohols

Alternative Parents

Substituents

Secondary alcohol
1,2-aminoalcohol
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Primary alcohol
Organooxygen compound
Primary aliphatic amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

2-aminooctadecane-1,3-diol (CHEBI:16566 )
Sphinganines (C00836 )
Sphinganines (LMSP01020001 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0045 g/L	ALOGPS
logP	5.2	ALOGPS
logP	4.77	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	14.42	ChemAxon
pKa (Strongest Basic)	9.29	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	66.48 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	90.93 m³·mol⁻¹	ChemAxon
Polarizability	40.68 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
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-0udi-3980100000-87c0074f611dec416856	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-0udi-1690000000-8fed2f980c631302b97b	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0udi-3980100000-87c0074f611dec416856	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0udi-1690000000-8fed2f980c631302b97b	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9120000000-0cfd71520376dffc3c78	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0uk9-4490200000-f4c4281643554b83dd43	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 (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0iml-3791000000-013fe5eb404ccb287385	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-03di-9000000000-04469479cb6d83603093	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0bt9-9000000000-4f682b26d6efc1673141	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-0udi-0009000000-4d5daf40edf51d7c5ce4	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	splash10-0f89-2196000000-86bd4d9593c5a53dfc94	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	splash10-01qa-9130000000-819bc3df8d7408799b9f	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	splash10-03xr-9000000000-0b47410c79f07946095a	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	splash10-03xr-9000000000-6dd6eb4c242974e7f7cc	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0ab9-3892000000-6d8fa67090a1cebaa6f3	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0159-0092000000-6e15bf1516b938239cb5	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0udi-0009000000-4d5daf40edf51d7c5ce4	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0f89-2196000000-86bd4d9593c5a53dfc94	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-01qa-9130000000-819bc3df8d7408799b9f	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03xr-9000000000-3157cbca45e3dce158e4	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03xr-9000000000-6dd6eb4c242974e7f7cc	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0udi-2390000000-a002411e49400899cf3c	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0gx0-5096000000-ad6ab79ab16fab02d693	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-08fr-9000000000-5afe9071156e7abc48f2	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 25V, Negative	splash10-0159-0092000000-9c001535e8080ffe05e2	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fsi-0092000000-4cad101913d628c296ba	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0159-2290000000-e693ddcd90fd9234c669	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06r7-9740000000-808c9a702fe97ec9078e	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1089000000-00c77e7cc5d9f3475be7	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-115c-5091000000-dc391e96a566caaa0602	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9030000000-a74567f0d047f0915ffc	2016-09-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, experimental)		2012-12-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)		2012-12-05	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Endoplasmic reticulum
Extracellular
Membrane

Biospecimen Locations

Blood
Epidermis
Feces
Fibroblasts
Intestine
Kidney
Liver
Placenta
Platelet
Spleen
Thyroid Gland
Urine

Tissue Locations

Epidermis
Fibroblasts
Intestine
Kidney
Liver
Placenta
Platelet
Spleen
Thyroid Gland

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191901	Lipid phosphate phosphohydrolase 2	Unknown	O43688	Homo sapiens
MMDBp0191907	Lipid phosphate phosphohydrolase 1	Unknown	O14494	Homo sapiens
MMDBp0191912	Lipid phosphate phosphohydrolase 3	Unknown	O14495	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
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
MMDBp0192688	Sphingosine kinase 1	Unknown	Q9NYA1	Homo sapiens
MMDBp0192689	Sphingosine kinase 2	Unknown	Q9NRA0	Homo sapiens
MMDBp0192690	Acid ceramidase	Enzyme	Q13510	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
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
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
MMDBp0194188	Alkaline ceramidase 3	Enzyme	Q9NUN7	Homo sapiens
MMDBp0195880	Alkaline ceramidase 2	Enzyme	Q5QJU3	Homo sapiens
MMDBp0195885	Non-lysosomal glucosylceramidase	Enzyme	Q9HCG7	Homo sapiens
MMDBp0196045	Sphingosine kinase 1	Enzyme	Q96GK1	Homo sapiens
MMDBp0196227	Alkaline ceramidase 1	Enzyme	Q8TDN7	Homo sapiens
MMDBp0196494	Ceramide synthase 5	Unknown	Q8N5B7	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
MMDBp0196637	Sphingosine-1-phosphate phosphatase 2	Enzyme	Q8IWX5	Homo sapiens
MMDBp0196705	Ceramide synthase 2	Unknown	Q96G23
MMDBp0196706	Ceramide synthase 3	Unknown	Q8IU89
MMDBp0196707	Ceramide synthase 4	Unknown	Q9HA82
MMDBp0196708	Ceramide synthase 6	Unknown	Q6ZMG9
MMDBp0196967	Sphingosine-1-phosphate phosphatase 1	Unknown	Q9BX95

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0000062	3-Dehydrosphinganine	Sphinganine	3-ketodihydrosphingosine reductase	VMH; KEGG	30371894
MMDBr0002095	Sphinganine 1-phosphate	Sphinganine	sphingosine-1-phosphate phosphatase 1	VMH; KEGG	30371894
MMDBr0002132	Sphinganine	Sphinganine 1-phosphate	sphingosine kinase 1	VMH; KEGG	30371894
MMDBr0002716	Sphinganine 1-phosphate	Sphinganine	phosphatidic acid phosphatase type 2A	VMH	7575445
MMDBr0009103	Sphinganine	Sphinganine 1-phosphate	sphingosine kinase 2	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
Bacteria	Firmicutes	11	Human ; Human feces; Human stool; Human urine; Human sputum	Indirect association between microbiota composition and metabolites measured in host biospecimen
Archaea	Euryarchaeota	1	Human feces; Human	Indirect association between microbiota composition and metabolites measured in host biospecimen
Eukaryota/Fungi	Ascomycota	10	Human feces; Human saliva	Unknown
Eukaryota/Fungi	Basidiomycota	2

Exposure Sources

Source Type	Species	Data Source	Reference
Animal	Haliotis	FooDB	31437929
Animal	Strombidae	FooDB	31437929
Animal	Clupea harengus harengus	FooDB	31437929
Animal	Undaria pinnatifida	FooDB	31437929
Animal	Peprilus triacanthus	FooDB	31437929
Animal	Rhodophyta	FooDB	31437929
Animal	Myoxocephalus	FooDB	31437929
Animal	Eucheuma	FooDB	31437929
Animal	Saccharina japonica	FooDB	31437929
Animal	Spirulina	FooDB	31437929
Animal	Lota lota	FooDB	31437929
Animal	Porphyra umbilicalis	FooDB	31437929
Animal	Chondrus crispus	FooDB	31437929
Animal	Laminaria	FooDB	31437929
Plant	Helianthus tuberosus	FooDB	31437929
Plant	Tetragonia tetragonioides	FooDB	31437929
Plant	Artemisia vulgaris	FooDB	31437929
Plant	Cucumis metuliferus	FooDB	31437929
Plant	Myrica	FooDB	31437929
Plant	Nephelium lappaceum	FooDB	31437929
Plant	Castanea crenata	FooDB	31437929
Plant		FooDB	31437929
Plant	Corylus avellana	FooDB	31437929
Plant	Litchi chinensis	FooDB	31437929
Plant	Juglans regia	FooDB	31437929
Plant	Vaccinium angustifolium	FooDB	31437929
Plant	Quercus	FooDB	31437929
Plant	Trigonella foenum-graecum	FooDB	31437929
Plant	Malpighia emarginata	FooDB	31437929
Plant	Physalis	FooDB	31437929
Plant	Brassica oleracea var. sabauda	FooDB	31437929
Plant	Thelesperma	FooDB	31437929
Plant	Brassica napus	FooDB	31437929
Plant	Levisticum officinale	FooDB	31437929
Plant	Asparagus officinalis	FooDB	31437929
Plant	Chamerion angustifolium	FooDB	31437929
Plant	Vaccinium elliottii	FooDB	31437929
Plant	Matricaria recutita	FooDB	31437929
Plant	Artemisia dracunculus	FooDB	31437929
Plant	Citrus aurantiifolia	FooDB	31437929
Plant	Ziziphus zizyphus	FooDB	31437929
Plant	Lactuca sativa	FooDB	31437929
Plant	Pimpinella anisum	FooDB	31437929
Plant	Dimocarpus longan	FooDB	31437929
Plant	Eragrostis tef	FooDB	31437929
Plant	Salvia hispanica	FooDB	31437929
Plant	Pistacia vera	FooDB	31437929
Plant	Cynara cardunculus	FooDB	31437929
Plant	Vitellaria paradoxa	FooDB	31437929
Plant	Pangium edule	FooDB	31437929
Plant	Allium	FooDB	31437929
Plant	Brassica oleracea var. viridis	FooDB	31437929
Plant	Malus pumila	FooDB	31437929
Plant	Punica granatum	FooDB	31437929
Plant	Agave	FooDB	31437929
Plant	Hedysarum alpinum	FooDB	31437929
Plant	Diospyros	FooDB	31437929
Plant	Vigna aconitifolia	FooDB	31437929
Plant	Amaranthus	FooDB	31437929
Plant	Gossypium	FooDB	31437929
Plant		FooDB	31437929
Plant	Mammea americana	FooDB	31437929
Plant	Brassica alboglabra	FooDB	31437929
Plant	Apium graveolens var. dulce	FooDB	31437929
Plant	Beta vulgaris	FooDB	31437929
Plant	Annona squamosa	FooDB	31437929
Plant	Vitis	FooDB	31437929
Plant	Xanthosoma sagittifolium	FooDB	31437929
Plant	Basella alba	FooDB	31437929
Plant	Capsicum baccatum var. baccatum	FooDB	31437929
Plant	Citrus latifolia	FooDB	31437929
Plant	Cucumis sativus	FooDB	31437929
Plant	Carya illinoinensis	FooDB	31437929
Plant	Byrsonima crassifolia	FooDB	31437929
Plant	Capsicum pubescens	FooDB	31437929
Plant	Ribes rubrum	FooDB	31437929
Plant	Crateva religiosa	FooDB	31437929
Plant	Vitis aestivalis	FooDB	31437929
Plant	Eugenia javanica	FooDB	31437929
Plant		FooDB	31437929
Plant	Mentha arvensis	FooDB	31437929
Plant	Brassica rapa var. chinensis	FooDB	31437929
Plant	Cinnamomum aromaticum	FooDB	31437929
Plant	Vaccinium stamineum	FooDB	31437929
Plant	Pastinaca sativa	FooDB	31437929
Plant	Portulaca oleracea	FooDB	31437929
Plant	Ipomoea batatas	FooDB	31437929
Plant	Solanum lycopersicum var. cerasiforme	FooDB	31437929
Plant	Cucurbita maxima	FooDB	31437929
Plant	Chenopodium album	FooDB	31437929
Plant	Psophocarpus tetragonolobus	FooDB	31437929
Plant	Allium ampeloprasum	FooDB	31437929
Plant	Brassica oleracea	FooDB	31437929
Plant	Sechium edule	FooDB	31437929
Plant	Grataegosorbus mitschurinii	FooDB	31437929
Plant	Lactuca sativa l. var. longifolia	FooDB	31437929
Plant	Origanum x majoricum	FooDB	31437929
Plant	Diospyros virginiana	FooDB	31437929
Plant	Rubus x loganobaccus	FooDB	31437929
Plant	Tragopogon porrifolius	FooDB	31437929
Plant	Taraxacum officinale	FooDB	31437929
Plant	Rumex	FooDB	31437929
Plant	Allium ascalonicum	FooDB	31437929
Plant	Curcuma longa	FooDB	31437929
Plant	Rubus chamaemorus	FooDB	31437929
Plant	Elettaria cardamomum	FooDB	31437929
Plant	Amelanchier alnifolia	FooDB	31437929
Plant	Citrullus lanatus var. fistulosus	FooDB	31437929
Plant	Ananas comosus	FooDB	31437929
Plant	Persea americana	FooDB	31437929
Plant	Eugenia uniflora	FooDB	31437929
Plant	Annona reticulata	FooDB	31437929
Plant	Sesbania bispinosa	FooDB	31437929
Plant	Chenopodium quinoa	FooDB	31437929
Plant	Cichorium intybus	FooDB	31437929
Plant	Brassica oleracea var. botrytis	FooDB	31437929
Plant	Ribes x nidigrolaria	FooDB	31437929
Plant	Garcinia mangostana	FooDB	31437929
Plant	Cucumis melo	FooDB	31437929
Plant	Lathyrus sativus	FooDB	31437929
Plant	Dioscorea pentaphylla	FooDB	31437929
Plant	Allium tuberosum	FooDB	31437929
Plant	Corchorus olitorius	FooDB	31437929
Plant	Juglans nigra	FooDB	31437929
Plant	Gaylussacia baccata	FooDB	31437929
Plant	Cinnamomum verum	FooDB	31437929
Plant	Glycine max	FooDB	31437929
Plant	Petasites japonicus	FooDB	31437929
Plant	Prunus tomentosa	FooDB	31437929
Plant	Mentha x piperita	FooDB	31437929
Plant	Ocimum basilicum	FooDB	31437929
Plant	Maranta arundinacea	FooDB	31437929
Plant	Matteuccia struthiopteris	FooDB	31437929
Plant	Cucurbita moschata	FooDB	31437929
Plant	Macadamia	FooDB	31437929
Plant	Tilia	FooDB	31437929
Plant	Citrus limon	FooDB	31437929
Plant	Vaccinium myrtilloides	FooDB	31437929
Plant	Capsicum annuum var. annuum	FooDB	31437929
Plant	Apium graveolens var. rapaceum	FooDB	31437929
Plant	Papaver	FooDB	31437929
Plant	Rosa	FooDB	31437929
Plant	Brassica oleracea var. conica	FooDB	31437929
Plant	Nelumbo	FooDB	31437929
Plant	Sesamum orientale	FooDB	31437929
Plant	Annona cherimola	FooDB	31437929
Plant	Brassica rapa var. pekinensis	FooDB	31437929
Plant	Lippia graveolens	FooDB	31437929
Plant	Brassica rapa	FooDB	31437929
Plant	Prunus	FooDB	31437929
Plant	Capparis spinosa	FooDB	31437929
Plant	Citrus sinensis	FooDB	31437929
Plant	Lens culinaris	FooDB	31437929
Plant	Vaccinium deliciosum	FooDB	31437929
Plant	Phaseolus lunatus	FooDB	31437929
Plant	Artocarpus heterophyllus	FooDB	31437929
Plant	Prunus virginiana	FooDB	31437929
Plant	Musa acuminata	FooDB	31437929
Plant	Citrullus lanatus	FooDB	31437929
Plant	Macadamia tetraphylla	FooDB	31437929
Plant	Vigna unguiculata ssp. unguiculata	FooDB	31437929
Plant	Linum usitatissimum	FooDB	31437929
Plant	Lagenaria siceraria	FooDB	31437929
Plant	Prunus domestica	FooDB	31437929
Plant	Prunus armeniaca	FooDB	31437929
Plant	Phyllostachys edulis	FooDB	31437929
Plant	Carum carvi	FooDB	31437929
Plant	Allium schoenoprasum	FooDB	31437929
Plant	Carissa macrocarpa	FooDB	31437929
Plant	Citrus reticulata	FooDB	31437929
Plant	Satureja hortensis	FooDB	31437929
Plant	Averrhoa carambola	FooDB	31437929
Plant	Brassica rapa var. rapa	FooDB	31437929
Plant	Sorbus aucuparia	FooDB	31437929
Plant	Anethum graveolens	FooDB	31437929
Plant	Coriandrum sativum	FooDB	31437929
Plant	Nelumbo nucifera	FooDB	31437929
Plant	Bertholletia excelsa	FooDB	31437929
Plant	Brassica oleracea var. costata	FooDB	31437929
Plant	Panax	FooDB	31437929
Plant	Ceratonia siliqua	FooDB	31437929
Plant	Cymbopogon citratus	FooDB	31437929
Plant	Luffa aegyptiaca	FooDB	31437929
Plant	Rubus occidentalis	FooDB	31437929
Plant	Vigna umbellata	FooDB	31437929
Plant	Anacardium occidentale	FooDB	31437929
Plant	Carthamus tinctorius	FooDB	31437929
Plant	Cicer arietinum	FooDB	31437929
Plant	Allium fistulosum	FooDB	31437929
Plant	Capsicum	FooDB	31437929
Plant	Lupinus	FooDB	31437929
Plant	Tilia cordata	FooDB	31437929
Plant	Vaccinium alaskaense	FooDB	31437929
Plant	Prunus persica var. nucipersica	FooDB	31437929
Plant	Camellia sinensis	FooDB	31437929
Plant	Durio zibethinus	FooDB	31437929
Plant	Eriobotrya japonica	FooDB	31437929
Plant	Brassica napus var. pabularia	FooDB	31437929
Plant	Ribes glandulosum	FooDB	31437929
Plant	Oenothera biennis	FooDB	31437929
Plant	Solanum lycopersicum var. lycopersicum	FooDB	31437929
Plant	Diospyros kaki	FooDB	31437929
Plant	Verbena officinalis	FooDB	31437929
Plant	Virola surinamensis	FooDB	31437929
Plant	Vaccinium oxycoccos	FooDB	31437929
Plant	Theobroma cacao	FooDB	31437929
Plant	Phaseolus vulgaris	FooDB	31437929
Plant	Rumex acetosa	FooDB	31437929
Plant	Daucus carota ssp. sativus	FooDB	31437929
Plant	Vaccinium parvifolium	FooDB	31437929
Plant	Aloysia triphylla	FooDB	31437929
Plant	Pyrus pyrifolia	FooDB	31437929
Plant	Capsicum chinense	FooDB	31437929
Plant	Brassica oleracea var. capitata	FooDB	31437929
Plant	Vaccinium myrtillus	FooDB	31437929
Plant	Syzygium aromaticum	FooDB	31437929
Plant	Vicia faba	FooDB	31437929
Plant	Vaccinium reticulatum	FooDB	31437929
Plant	Solanum quitoense	FooDB	31437929
Plant	Ginkgo biloba	FooDB	31437929
Plant	Theobroma grandiflorum	FooDB	31437929
Plant	Satureja montana	FooDB	31437929
Plant	Vigna unguiculata ssp. cylindrica	FooDB	31437929
Plant	Flammulina velutipes	FooDB	31437929
Plant		FooDB	31437929
Plant	Citrus japonica	FooDB	31437929
Plant	Prunus avium	FooDB	31437929
Plant	Perideridia oregana	FooDB	31437929
Plant	Vitis vinifera	FooDB	31437929
Plant	Vaccinium arboreum	FooDB	31437929
Plant	Pouteria sapota	FooDB	31437929
Plant	Wasabia japonica	FooDB	31437929
Plant	Origanum onites	FooDB	31437929
Plant	Piper nigrum	FooDB	31437929
Plant	Capsicum annuum	FooDB	31437929
Plant	Origanum vulgare	FooDB	31437929
Plant	Viburnum edule	FooDB	31437929
Plant	Dioscorea	FooDB	31437929
Plant	Brassica oleracea var. italica	FooDB	31437929
Plant	Vaccinium uliginosum	FooDB	31437929
Plant	Momordica charantia	FooDB	31437929
Plant	Rubus ursinus x idaeus	FooDB	31437929
Plant	Castanea	FooDB	31437929
Plant	Pleurotus ostreatus	FooDB	31437929
Plant	Cirsium	FooDB	31437929
Plant	Solanum melongena	FooDB	31437929
Plant	Raphanus sativus var. sativus	FooDB	31437929
Plant	Prunus persica var. persica	FooDB	31437929
Plant	Opuntia	FooDB	31437929
Plant	Colocasia esculenta	FooDB	31437929
Plant	Anthriscus cerefolium	FooDB	31437929
Plant	Nuphar lutea	FooDB	31437929
Plant	Myristica fragrans	FooDB	31437929
Plant	Pachyrhizus erosus	FooDB	31437929
Plant	Lupinus albus	FooDB	31437929
Plant	Cichorium endivia	FooDB	31437929
Plant	Apium graveolens	FooDB	31437929
Plant	Elaeis	FooDB	31437929
Plant	Ribes uva-crispa	FooDB	31437929
Plant	Raphanus sativus var. niger	FooDB	31437929
Plant	Feijoa sellowiana	FooDB	31437929
Plant	Dysphania ambrosioides	FooDB	31437929
Plant	Cinnamomum	FooDB	31437929
Plant	Photinia melanocarpa	FooDB	31437929
Plant	Salvia officinalis	FooDB	31437929
Plant	Rheum rhabarbarum	FooDB	31437929
Plant	Vaccinium	FooDB	31437929
Plant	Lablab purpureus	FooDB	31437929
Plant	Crocus sativus	FooDB	31437929
Plant	Citrus maxima	FooDB	31437929
Plant	Syzygium jambos	FooDB	31437929
Plant	Salix pulchra	FooDB	31437929
Plant	Castanea sativa	FooDB	31437929
Plant	Cydonia oblonga	FooDB	31437929
Plant	Annona muricata	FooDB	31437929
Plant	Fagus	FooDB	31437929
Plant	Cucurbita	FooDB	31437929
Plant	Opuntia cochenillifera	FooDB	31437929
Plant	Vaccinium ovatum	FooDB	31437929
Plant	Cocos nucifera	FooDB	31437929
Plant	Thymus pulegioides	FooDB	31437929
Plant	Phaseolus coccineus	FooDB	31437929
Plant	Mespilus germanica	FooDB	31437929
Plant	Tamarindus indica	FooDB	31437929
Plant	Brassica rapa var. perviridis	FooDB	31437929
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant	Mentha aquatica	FooDB	31437929
Plant	Salvia elegans	FooDB	31437929
Plant	Mentha	FooDB	31437929
Plant	Sagittaria latifolia	FooDB	31437929
Plant	Olea europaea	FooDB	31437929
Plant	Sambucus	FooDB	31437929
Plant	Pinus	FooDB	31437929
Plant	Syzygium cumini	FooDB	31437929
Plant	Psidium guajava	FooDB	31437929
Plant	Tilia tomentosa	FooDB	31437929
Plant	Solanum tuberosum	FooDB	31437929
Plant	Typha angustifolia	FooDB	31437929
Plant	Empetrum nigrum	FooDB	31437929
Plant	Myrica rubra	FooDB	31437929
Plant	Valerianella locusta	FooDB	31437929
Plant	Daucus carota	FooDB	31437929
Plant	Vaccinium vitis-idaea	FooDB	31437929
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	31437929
Plant	Sisymbrium	FooDB	31437929
Plant	Vanilla	FooDB	31437929
Plant	Carya	FooDB	31437929
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	31437929
Plant	Physalis philadelphica var. immaculata	FooDB	31437929
Plant	Hyssopus officinalis	FooDB	31437929
Plant	Borago officinalis	FooDB	31437929
Plant	Raphanus sativus	FooDB	31437929
Plant	Prunus dulcis	FooDB	31437929
Plant	Manihot esculenta	FooDB	31437929
Plant	Beta vulgaris ssp. cicla	FooDB	31437929
Plant	Scorzonera hispanica	FooDB	31437929
Plant	Vigna radiata	FooDB	31437929
Plant	Angelica keiskei	FooDB	31437929
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	31437929
Plant	Ipomoea aquatica	FooDB	31437929
Plant	Musa x paradisiaca	FooDB	31437929
Plant	Cuminum cyminum	FooDB	31437929
Plant	Rubus spectabilis	FooDB	31437929
Plant	Allium sativum	FooDB	31437929
Plant	Rubus idaeus	FooDB	31437929
Plant	Arachis hypogaea	FooDB	31437929
Plant	Cantharellus cibarius	FooDB	31437929
Plant	Sinapis alba	FooDB	31437929
Plant	Fragaria x ananassa	FooDB	31437929
Plant	Pyrus communis	FooDB	31437929
Plant	Brassica ruvo	FooDB	31437929
Plant	Apium graveolens var. secalinum	FooDB	31437929
Plant	Morus nigra	FooDB	31437929
Plant	Abelmoschus esculentus	FooDB	31437929
Plant	Moringa oleifera	FooDB	31437929
Plant	Solanum lycopersicum	FooDB	31437929
Plant	Pinus edulis	FooDB	31437929
Plant	Passiflora edulis	FooDB	31437929
Plant	Opuntia macrorhiza	FooDB	31437929
Plant	Vigna angularis	FooDB	31437929
Plant	Manilkara zapota	FooDB	31437929
Plant	Cucurbita pepo var. clypeata	FooDB	31437929
Plant	Mentha spicata	FooDB	31437929
Plant	Helianthus annuus	FooDB	31437929
Plant	Allium cepa	FooDB	31437929
Plant	Corylus	FooDB	31437929
Plant	Malus	FooDB	31437929
Plant	Sambucus nigra	FooDB	31437929
Plant	Juglans	FooDB	31437929
Plant	Ribes nigrum	FooDB	31437929
Plant	Mangifera indica	FooDB	31437929
Plant	Pisum sativum	FooDB	31437929
Plant	Petroselinum crispum	FooDB	31437929
Plant	Zingiber officinale	FooDB	31437929
Plant	Illicium verum	FooDB	31437929
Plant	Chamaemelum nobile	FooDB	31437929
Plant		FooDB	31437929
Plant	Laurus nobilis	FooDB	31437929
Plant	Auricularia auricula-judae	FooDB	31437929
Plant	Attalea speciosa	FooDB	31437929
Plant	Juglans ailanthifolia	FooDB	31437929
Plant	Melissa officinalis	FooDB	31437929
Plant	Hippophae rhamnoides	FooDB	31437929
Plant	Polygonum alpinum	FooDB	31437929
Plant	Brassica juncea	FooDB	31437929
Plant	Pediomelum esculentum	FooDB	31437929
Plant	Auricularia polytricha	FooDB	31437929
Plant	Spinacia oleracea	FooDB	31437929
Plant	Camellia oleifera	FooDB	31437929
Plant	Vaccinium corymbosum	FooDB	31437929
Plant	Chrysanthemum coronarium	FooDB	31437929
Plant	Eleocharis dulcis	FooDB	31437929
Plant	Thymus vulgaris	FooDB	31437929
Plant	Actinidia chinensis	FooDB	31437929
Plant	Carica papaya	FooDB	31437929
Plant	Rubus arcticus	FooDB	31437929
Plant	Pimenta dioica	FooDB	31437929
Plant	Medicago sativa	FooDB	31437929
Plant	Agaricus bisporus	FooDB	31437929
Plant	Cajanus cajan	FooDB	31437929
Plant	Vigna mungo	FooDB	31437929
Plant	Rumex articus	FooDB	31437929
Plant	Origanum majorana	FooDB	31437929
Plant	Armoracia rusticana	FooDB	31437929
Plant	Hibiscus sabdariffa	FooDB	31437929
Plant	Benincasa hispida	FooDB	31437929
Plant	Prunus persica	FooDB	31437929
Plant	Canarium ovatum	FooDB	31437929
Plant	Ribes aureum var. villosum	FooDB	31437929
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant	Brassica oleracea var. gemmifera	FooDB	31437929
Plant	Foeniculum vulgare	FooDB	31437929
Plant	Phoenix dactylifera	FooDB	31437929
Plant	Vaccinium macrocarpon	FooDB	31437929
Plant	Arctium lappa	FooDB	31437929
Plant	Brassica oleracea var. gongylodes	FooDB	31437929
Plant		FooDB	31437929
Plant	Juglans cinerea	FooDB	31437929
Plant	Eruca vesicaria ssp. sativa	FooDB	31437929
Plant	Prunus cerasus	FooDB	31437929
Plant	Artocarpus altilis	FooDB	31437929
Plant	Citrus x paradisi	FooDB	31437929
Plant	Rosmarinus officinalis	FooDB	31437929
Plant	Metroxylon sagu	FooDB	31437929
Plant	Vigna unguiculata	FooDB	31437929
Plant	Cynara scolymus	FooDB	31437929
Plant	Cyathea	FooDB	31437929
Plant	Vitis rotundifolia	FooDB	31437929
Plant	Brosimum alicastrum	FooDB	31437929
Plant	Ficus carica	FooDB	31437929
Plant	Lentinus edodes	FooDB	31437929
Plant	Psidium cattleianum	FooDB	31437929
Plant	Beta vulgaris var. rubra	FooDB	31437929
Plant	Castanea mollissima	FooDB	31437929
Plant	Lepidium sativum	FooDB	31437929
Plant	Morus	FooDB	31437929
Plant	Vitis labrusca	FooDB	31437929
Plant	Phytolacca americana	FooDB	31437929
Plant	Grifola frondosa	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified							HMDB
Human Urine	Detected and Quantified	0.00011	0.00015	umol/mmol creatinine	Adult (>18 years old)	Female	Pregnancy	HMDB	12698507
Human Urine	Detected and Quantified	0.000013	0.0000059	umol/mmol creatinine	Adult (>18 years old)	Female	Normal	HMDB	12698507
Human Urine	Detected and Quantified	0.00023	0.00020	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	12698507
Human Blood	Detected and Quantified	0.011	0.00033	uM	Adult (>18 years old)	Both	Normal	HMDB	17085324
Human Epidermis	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Fibroblasts	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Intestine	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Kidney	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Liver	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Placenta	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Platelet	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Spleen	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Thyroid gland	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
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	25037050
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	29808030

External Links

HMDB ID

HMDB0000269

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Safingol

METLIN ID

Not Available

PubChem Compound

91486

PDB ID

Not Available

ChEBI ID

16566

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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Bouchon B, Portoukalian J, Orgiazzi J, Bornet H: Selective enrichment of phytosphingosine in glycosphingolipids of isolated human thyrocytes as compared to the whole thyroid. Biochem Biophys Res Commun. 1987 Mar 30;143(3):827-31. doi: 10.1016/0006-291x(87)90323-8. [PubMed:3566758 ]
Zimber A, Chedeville A, Gespach C, Abita JP: Inhibition of proliferation and induction of monocytic differentiation on HL60 human promyelocytic leukemia cells treated with bile acids in vitro. Int J Cancer. 1994 Oct 1;59(1):71-7. doi: 10.1002/ijc.2910590115. [PubMed:7927907 ]
Flamand N, Justine P, Bernaud F, Rougier A, Gaetani Q: In vivo distribution of free long-chain sphingoid bases in the human stratum corneum by high-performance liquid chromatographic analysis of strippings. J Chromatogr B Biomed Appl. 1994 Jun 3;656(1):65-71. doi: 10.1016/0378-4347(94)80021-9. [PubMed:7952048 ]
Rodriguez-Lafrasse C, Rousson R, Pentchev PG, Louisot P, Vanier MT: Free sphingoid bases in tissues from patients with type C Niemann-Pick disease and other lysosomal storage disorders. Biochim Biophys Acta. 1994 May 25;1226(2):138-44. doi: 10.1016/0925-4439(94)90021-3. [PubMed:8204660 ]
Bibel DJ, Aly R, Shinefield HR: Topical sphingolipids in antisepsis and antifungal therapy. Clin Exp Dermatol. 1995 Sep;20(5):395-400. doi: 10.1111/j.1365-2230.1995.tb01356.x. [PubMed:8593716 ]
Martinez G, Jimenez-Sanchez G, Divry P, Vianey-Saban C, Riudor E, Rodes M, Briones P, Ribes A: Plasma free fatty acids in mitochondrial fatty acid oxidation defects. Clin Chim Acta. 1997 Nov 28;267(2):143-54. doi: 10.1016/s0009-8981(97)00130-7. [PubMed:9469249 ]
Voss KA, Plattner RD, Riley RT, Meredith FI, Norred WP: In vivo effects of fumonisin B1-producing and fumonisin B1-nonproducing Fusarium moniliforme isolates are similar: fumonisins B2 and B3 cause hepato- and nephrotoxicity in rats. Mycopathologia. 1998;141(1):45-58. doi: 10.1023/a:1006810916344. [PubMed:9725030 ]
van der Westhuizen L, Brown NL, Marasas WF, Swanevelder S, Shephard GS: Sphinganine/sphingosine ratio in plasma and urine as a possible biomarker for fumonisin exposure in humans in rural areas of Africa. Food Chem Toxicol. 1999 Dec;37(12):1153-8. doi: 10.1016/s0278-6915(99)00113-1. [PubMed:10654591 ]
van der Westhuizen L, Shephard GS, van Schalkwyk DJ: The effect of repeated gavage doses of fumonisin B1 on the sphinganine and sphingosine levels in vervet monkeys. Toxicon. 2001 Jul;39(7):969-72. doi: 10.1016/s0041-0101(00)00235-x. [PubMed:11223085 ]
Ribar S, Mesaric M, Bauman M: High-performance liquid chromatographic determination of sphinganine and sphingosine in serum and urine of subjects from an endemic nephropathy area in Croatia. J Chromatogr B Biomed Sci Appl. 2001 Apr 25;754(2):511-9. doi: 10.1016/s0378-4347(01)00041-x. [PubMed:11339295 ]
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Showing metabocard for Sphinganine (MMDBc0000779)

MOL for #<Metabolite:0x00005634c27b1fb8>

3D MOL for #<Metabolite:0x00005634c27b1fb8>

3D SDF for #<Metabolite:0x00005634c27b1fb8>

3D-SDF for #<Metabolite:0x00005634c27b1fb8>

PDB for #<Metabolite:0x00005634c27b1fb8>

3D PDB for #<Metabolite:0x00005634c27b1fb8>

SMILES for #<Metabolite:0x00005634c27b1fb8>

INCHI for #<Metabolite:0x00005634c27b1fb8>

Structure for #<Metabolite:0x00005634c27b1fb8>

3D Structure for #<Metabolite:0x00005634c27b1fb8>