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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:00 UTC

HMDB ID

HMDB0000269

Secondary Accession Numbers

HMDB00269

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>
HMDB0000269

> <DATABASE_NAME>
hmdb

> <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

View in JSmol View Stereo Labels

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

Chemical Formula

C₁₈H₃₉NO₂

Average Molecular Weight

301.5078

Monoisotopic Molecular Weight

301.298079497

IUPAC Name

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

Traditional Name

sphinganine

CAS Registry Number

764-22-7

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 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 17085324)

Cell

Fibroblasts (HMDB: HMDB0000269)

Hematocyte

Platelet (HMDB: HMDB0000269)

Organ

Gland

Thyroid gland (HMDB: HMDB0000269)

Tissue

Epithelium

Epidermis (HMDB: HMDB0000269)

Excreta

Biofluid or Excreta

Urine (PMID: 12698507)
Feces (PMID: 27275383)

Cellular substructure

Organelle

Endoplasmic reticulum (HMDB: HMDB0000269)

Source

Exogenous

Exogenous (HMDB: HMDB0000269)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Cabbage

Onion-family vegetable

Allium (FooDB: FOOD00005)
Garden onion (FooDB: FOOD00006)
Leek (FooDB: FOOD00007)
Garden onion (var.) (FooDB: FOOD00226)
Shallot (FooDB: FOOD00243)
Wild leek (FooDB: FOOD00396)
Red onion (FooDB: FOOD00962)
Green onion (FooDB: FOOD00963)
Onion-family vegetables (FooDB: FOOD00855)

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)
Rocket salad (FooDB: FOOD00244)
Green vegetables (FooDB: FOOD00872)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Brassica

Brassicas (FooDB: FOOD00857)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)
Citrus (FooDB: FOOD00859)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Fruits (FooDB: FOOD00871)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)
Mixed nuts (FooDB: FOOD00771)
Nuts (FooDB: FOOD00869)

Cereal and cereal product

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)
Other bread (FooDB: FOOD00269)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)
Pulses (FooDB: FOOD00867)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Endogenous

Endogenous (HMDB: HMDB0000269)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Sphingolipid Metabolism (PathBank: SMP0002378)
Sphingolipid Metabolism (PathBank: SMP0063667)
Biosynthesis of Unsaturated Fatty Acids (PathBank: SMP0002324)
Biosynthesis of Unsaturated Fatty Acids (Tetracosanoyl-CoA) (PathBank: SMP0002325)
Biosynthesis of Unsaturated Fatty Acids (Docosanoyl-CoA) (PathBank: SMP0002329)
Biosynthesis of Unsaturated Fatty Acids (Icosanoyl-CoA) (PathBank: SMP0002346)
Biosynthesis of Unsaturated Fatty Acids (Stearoyl-CoA) (PathBank: SMP0002347)

Disease pathway

Globoid Cell Leukodystrophy (PathBank: SMP0120702)
Metachromatic Leukodystrophy (MLD) (PathBank: SMP0120738)
Krabbe Disease (PathBank: SMP0120810)
Gaucher Disease (PathBank: SMP0120481)
Fabry Disease (PathBank: SMP0120809)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	MetCCS_train_pos	188.002	30932474
[M+H]+	Not Available	188.6	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000533

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	180.89	31661259
DarkChem	[M-H]-	178.216	31661259
AllCCS	[M+H]+	187.78	32859911
AllCCS	[M-H]-	181.741	32859911
DeepCCS	[M+H]+	186.724	30932474
DeepCCS	[M-H]-	184.173	30932474
DeepCCS	[M-2H]-	217.659	30932474
DeepCCS	[M+Na]+	194.281	30932474
AllCCS	[M+H]+	187.8	32859911
AllCCS	[M+H-H2O]+	185.0	32859911
AllCCS	[M+NH4]+	190.4	32859911
AllCCS	[M+Na]+	191.1	32859911
AllCCS	[M-H]-	181.7	32859911
AllCCS	[M+Na-2H]-	182.8	32859911
AllCCS	[M+HCOO]-	184.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sphinganine	CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO	3334.4	Standard polar	33892256
Sphinganine	CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO	2465.1	Standard non polar	33892256
Sphinganine	CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO	2494.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sphinganine,1TMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](N)CO	2451.1	Semi standard non polar	33892256
Sphinganine,1TMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO[Si](C)(C)C	2450.2	Semi standard non polar	33892256
Sphinganine,1TMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N[Si](C)(C)C	2521.2	Semi standard non polar	33892256
Sphinganine,2TMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](N)CO[Si](C)(C)C	2505.8	Semi standard non polar	33892256
Sphinganine,2TMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](CO)N[Si](C)(C)C	2548.6	Semi standard non polar	33892256
Sphinganine,2TMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C	2538.8	Semi standard non polar	33892256
Sphinganine,2TMS,isomer #4	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C	2669.9	Semi standard non polar	33892256
Sphinganine,3TMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C	2568.5	Semi standard non polar	33892256
Sphinganine,3TMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C	2647.3	Standard non polar	33892256
Sphinganine,3TMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C	2524.8	Standard polar	33892256
Sphinganine,3TMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C	2769.6	Semi standard non polar	33892256
Sphinganine,3TMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C	2680.2	Standard non polar	33892256
Sphinganine,3TMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C	2625.0	Standard polar	33892256
Sphinganine,3TMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2755.7	Semi standard non polar	33892256
Sphinganine,3TMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2717.1	Standard non polar	33892256
Sphinganine,3TMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2713.9	Standard polar	33892256
Sphinganine,4TMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2825.5	Semi standard non polar	33892256
Sphinganine,4TMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2735.7	Standard non polar	33892256
Sphinganine,4TMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2471.7	Standard polar	33892256
Sphinganine,1TBDMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)CO	2685.6	Semi standard non polar	33892256
Sphinganine,1TBDMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO[Si](C)(C)C(C)(C)C	2688.5	Semi standard non polar	33892256
Sphinganine,1TBDMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N[Si](C)(C)C(C)(C)C	2763.6	Semi standard non polar	33892256
Sphinganine,2TBDMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)CO[Si](C)(C)C(C)(C)C	2956.5	Semi standard non polar	33892256
Sphinganine,2TBDMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)N[Si](C)(C)C(C)(C)C	3015.0	Semi standard non polar	33892256
Sphinganine,2TBDMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2983.5	Semi standard non polar	33892256
Sphinganine,2TBDMS,isomer #4	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3111.9	Semi standard non polar	33892256
Sphinganine,3TBDMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3244.7	Semi standard non polar	33892256
Sphinganine,3TBDMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3156.5	Standard non polar	33892256
Sphinganine,3TBDMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2889.1	Standard polar	33892256
Sphinganine,3TBDMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3404.5	Semi standard non polar	33892256
Sphinganine,3TBDMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3180.3	Standard non polar	33892256
Sphinganine,3TBDMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2909.7	Standard polar	33892256
Sphinganine,3TBDMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3392.1	Semi standard non polar	33892256
Sphinganine,3TBDMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3200.2	Standard non polar	33892256
Sphinganine,3TBDMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2983.4	Standard polar	33892256
Sphinganine,4TBDMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3656.7	Semi standard non polar	33892256
Sphinganine,4TBDMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3346.7	Standard non polar	33892256
Sphinganine,4TBDMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2886.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Sphinganine GC-MS (3 TMS)	splash10-0udi-3980100000-87c0074f611dec416856	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Sphinganine GC-MS (3 TMS)	splash10-0udi-1690000000-8fed2f980c631302b97b	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Sphinganine GC-MS (Non-derivatized)	splash10-0udi-3980100000-87c0074f611dec416856	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Sphinganine GC-MS (Non-derivatized)	splash10-0udi-1690000000-8fed2f980c631302b97b	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sphinganine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9120000000-0cfd71520376dffc3c78	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sphinganine GC-MS (2 TMS) - 70eV, Positive	splash10-0uk9-4490200000-f4c4281643554b83dd43	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sphinganine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sphinganine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sphinganine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sphinganine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sphinganine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sphinganine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sphinganine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sphinganine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sphinganine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sphinganine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sphinganine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sphinganine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sphinganine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sphinganine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sphinganine Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-0iml-3791000000-013fe5eb404ccb287385	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sphinganine Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-03di-9000000000-04469479cb6d83603093	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sphinganine Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-0bt9-9000000000-4f682b26d6efc1673141	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sphinganine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOF	splash10-0udi-0009000000-4d5daf40edf51d7c5ce4	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sphinganine LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive-QTOF	splash10-0f89-2196000000-86bd4d9593c5a53dfc94	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sphinganine LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive-QTOF	splash10-01qa-9130000000-819bc3df8d7408799b9f	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sphinganine LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive-QTOF	splash10-03xr-9000000000-0b47410c79f07946095a	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sphinganine LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive-QTOF	splash10-03xr-9000000000-6dd6eb4c242974e7f7cc	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sphinganine LC-ESI-qTof , Positive-QTOF	splash10-0ab9-3892000000-6d8fa67090a1cebaa6f3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sphinganine LC-ESI-ITFT , negative-QTOF	splash10-0159-0092000000-6e15bf1516b938239cb5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sphinganine LC-ESI-QQ , positive-QTOF	splash10-0udi-0009000000-4d5daf40edf51d7c5ce4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sphinganine LC-ESI-QQ , positive-QTOF	splash10-0f89-2196000000-86bd4d9593c5a53dfc94	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sphinganine LC-ESI-QQ , positive-QTOF	splash10-01qa-9130000000-819bc3df8d7408799b9f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sphinganine LC-ESI-QQ , positive-QTOF	splash10-03xr-9000000000-3157cbca45e3dce158e4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sphinganine LC-ESI-QQ , positive-QTOF	splash10-03xr-9000000000-6dd6eb4c242974e7f7cc	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sphinganine , positive-QTOF	splash10-0udi-2390000000-a002411e49400899cf3c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sphinganine 10V, Positive-QTOF	splash10-0gx0-5096000000-ad6ab79ab16fab02d693	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sphinganine 40V, Positive-QTOF	splash10-08fr-9000000000-5afe9071156e7abc48f2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sphinganine 25V, Negative-QTOF	splash10-0159-0092000000-9c001535e8080ffe05e2	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphinganine 10V, Positive-QTOF	splash10-0fsi-0092000000-4cad101913d628c296ba	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphinganine 20V, Positive-QTOF	splash10-0159-2290000000-e693ddcd90fd9234c669	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphinganine 40V, Positive-QTOF	splash10-06r7-9740000000-808c9a702fe97ec9078e	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphinganine 10V, Negative-QTOF	splash10-0udi-1089000000-00c77e7cc5d9f3475be7	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphinganine 20V, Negative-QTOF	splash10-115c-5091000000-dc391e96a566caaa0602	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphinganine 40V, Negative-QTOF	splash10-0006-9030000000-a74567f0d047f0915ffc	2016-09-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane (predicted from logP)
Endoplasmic reticulum

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Epidermis
Fibroblasts
Intestine
Kidney
Liver
Placenta
Platelet
Spleen
Thyroid Gland

Pathways

Name	SMPDB/PathBank	KEGG
Starch and sucrose metabolism	Not Available
Gaucher Disease		Not Available
Globoid Cell Leukodystrophy		Not Available
Metachromatic Leukodystrophy (MLD)		Not Available
Fabry disease		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.011 +/- 0.00033 uM	Adult (>18 years old)	Both	Normal	17085324	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Urine	Detected and Quantified	0.00023 +/- 0.00020 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	12698507	details
Urine	Detected and Quantified	0.000013 +/- 0.0000059 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	12698507	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25105552	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25105552	details
Urine	Detected and Quantified	0.00011 +/- 0.00015 umol/mmol creatinine	Adult (>18 years old)	Female	Pregnancy	12698507	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
Ni Y, Xie G, Jia W: Metabonomics of human colorectal cancer: new approaches for early diagnosis and biomarker discovery. J Proteome Res. 2014 Sep 5;13(9):3857-70. doi: 10.1021/pr500443c. Epub 2014 Aug 14. [PubMed:25105552 ] Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ] Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ] Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Pregnancy
Ribar S, Mesaric M, Sedic M: Sphingoid bases as possible diagnostic parameters. Croat Med J. 2003 Apr;44(2):165-70. [PubMed:12698507 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

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

VMH ID

SPHGN

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Roush, William R.; Adam, Michael A. Directed openings of 2,3-epoxy alcohols via reactions with isocyanates: synthesis of (+)-erythro-dihydrosphingosine. Journal of Organic Chemistry (1985), 50(20), 3752-7.

Material Safety Data Sheet (MSDS)

Not Available

General References

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. [PubMed:11339295 ]
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. [PubMed:11223085 ]
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. [PubMed:10654591 ]
Deguchi H, Yegneswaran S, Griffin JH: Sphingolipids as bioactive regulators of thrombin generation. J Biol Chem. 2004 Mar 26;279(13):12036-42. Epub 2004 Jan 13. [PubMed:14722105 ]
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. [PubMed:7952048 ]
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. [PubMed:9469249 ]
Berg C, Trofast C, Bengtsson T: Platelets induce reactive oxygen species-dependent growth of human skin fibroblasts. Eur J Cell Biol. 2003 Nov;82(11):565-71. [PubMed:14703013 ]
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. [PubMed:9725030 ]
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. [PubMed:3566758 ]
Dragusin M, Gurgui C, Schwarzmann G, Hoernschemeyer J, van Echten-Deckert G: Metabolism of the unnatural anticancer lipid safingol, L-threo-dihydrosphingosine, in cultured cells. J Lipid Res. 2003 Sep;44(9):1772-9. Epub 2003 Jun 1. [PubMed:12777464 ]
Sharma N, He Q, Sharma RP: Sphingosine kinase activity confers resistance to apoptosis by fumonisin B1 in human embryonic kidney (HEK-293) cells. Chem Biol Interact. 2004 Dec 30;151(1):33-42. [PubMed:15607760 ]
Bibel DJ, Aly R, Shinefield HR: Topical sphingolipids in antisepsis and antifungal therapy. Clin Exp Dermatol. 1995 Sep;20(5):395-400. [PubMed:8593716 ]
Dyatlovitskaya EV, Kandyba AG, Kozlov AM, Somova OG: Sphinganine in sphingomyelins of tumors and mouse regenerating liver. Biochemistry (Mosc). 2001 May;66(5):502-4. [PubMed:11405884 ]
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. [PubMed:7927907 ]
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. [PubMed:8204660 ]
Roff CF, Goldin E, Comly ME, Cooney A, Brown A, Vanier MT, Miller SP, Brady RO, Pentchev PG: Type C Niemann-Pick disease: use of hydrophobic amines to study defective cholesterol transport. Dev Neurosci. 1991;13(4-5):315-9. [PubMed:1817037 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Only showing the first 10 proteins. There are 60 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Lipid phosphate phosphohydrolase 2

General function:: Involved in catalytic activity
Specific function:: Catalyzes the conversion of phosphatidic acid (PA) to diacylglycerol (DG). In addition it hydrolyzes lysophosphatidic acid (LPA), ceramide-1-phosphate (C-1-P) and sphingosine-1-phosphate (S-1-P). The relative catalytic efficiency is PA > C-1-P > LPA > S-1-P.
Gene Name:: PPAP2C
Uniprot ID:: O43688
Molecular weight:: 32573.435

Reactions

Sphinganine 1-phosphate + Water → Sphinganine + Phosphate	details

Enzyme Details

2. Lipid phosphate phosphohydrolase 1

General function:: Involved in catalytic activity
Specific function:: Broad-specificity phosphohydrolase that dephosphorylates exogenous bioactive glycerolipids and sphingolipids. Catalyzes the conversion of phosphatidic acid (PA) to diacylglycerol (DG). Pivotal regulator of lysophosphatidic acid (LPA) signaling in the cardiovascular system. Major enzyme responsible of dephosphorylating LPA in platelets, which terminates signaling actions of LPA. May control circulating, and possibly also regulate localized, LPA levels resulting from platelet activation. It has little activity towards ceramide-1-phosphate (C-1-P) and sphingosine-1-phosphate (S-1-P). The relative catalytic efficiency is LPA > PA > S-1-P > C-1-P. It's down-regulation may contribute to the development of colon adenocarcinoma.
Gene Name:: PPAP2A
Uniprot ID:: O14494
Molecular weight:: 32155.715

Reactions

Sphinganine 1-phosphate + Water → Sphinganine + Phosphate	details

Enzyme Details

3. Lipid phosphate phosphohydrolase 3

General function:: Involved in catalytic activity
Specific function:: Catalyzes the conversion of phosphatidic acid (PA) to diacylglycerol (DG). In addition it hydrolyzes lysophosphatidic acid (LPA), ceramide-1-phosphate (C-1-P) and sphingosine-1-phosphate (S-1-P). The relative catalytic efficiency is LPA = PA > C-1-P > S-1-P. May be involved in cell adhesion and in cell-cell interactions.
Gene Name:: PPAP2B
Uniprot ID:: O14495
Molecular weight:: 35115.61

Reactions

Sphinganine 1-phosphate + Water → Sphinganine + Phosphate	details

Enzyme Details

4. Globoside alpha-1,3-N-acetylgalactosaminyltransferase 1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: Catalyzes the formation of some glycolipid via the addition of N-acetylgalactosamine (GalNAc) in alpha-1,3-linkage to some substrate. Glycolipids probably serve for adherence of some pathogens
Gene Name:: GBGT1
Uniprot ID:: Q8N5D6
Molecular weight:: 40126.9

Enzyme Details

5. N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase

General function:: Involved in N-acetylglucosaminylphosphatidylinositol de
Specific function:: Involved in the second step of GPI biosynthesis. De-N-acetylation of N-acetylglucosaminyl-phosphatidylinositol.
Gene Name:: PIGL
Uniprot ID:: Q9Y2B2
Molecular weight:: 28530.965

Enzyme Details

6. Phosphatidylinositol N-acetylglucosaminyltransferase subunit Q

General function:: Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
Specific function:: Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:: PIGQ
Uniprot ID:: Q9BRB3
Molecular weight:: 65343.25

Enzyme Details

7. Phosphatidylinositol N-acetylglucosaminyltransferase subunit A

General function:: Involved in biosynthetic process
Specific function:: Necessary for the synthesis of N-acetylglucosaminyl-phosphatidylinositol, the very early intermediate in GPI-anchor biosynthesis.
Gene Name:: PIGA
Uniprot ID:: P37287
Molecular weight:: 54126.065

Enzyme Details

8. Phosphatidylinositol N-acetylglucosaminyltransferase subunit H

General function:: Involved in phosphatidylinositol N-acetylglucosaminyltr
Specific function:: Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:: PIGH
Uniprot ID:: Q14442
Molecular weight:: 21080.415

Enzyme Details

9. Phosphatidylinositol N-acetylglucosaminyltransferase subunit P

General function:: Involved in phosphatidylinositol N-acetylglucosaminyltr
Specific function:: Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:: PIGP
Uniprot ID:: P57054
Molecular weight:: 18089.055

Enzyme Details

10. Phosphatidylinositol N-acetylglucosaminyltransferase subunit C

General function:: Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
Specific function:: Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:: PIGC
Uniprot ID:: Q92535
Molecular weight:: 33582.18

Only showing the first 10 proteins. There are 60 proteins in total.

Show all enzymes and transporters

Showing metabocard for Sphinganine (HMDB0000269)

MOL for HMDB0000269 (Sphinganine)

3D MOL for HMDB0000269 (Sphinganine)

3D SDF for HMDB0000269 (Sphinganine)

3D-SDF for HMDB0000269 (Sphinganine)

PDB for HMDB0000269 (Sphinganine)

3D PDB for HMDB0000269 (Sphinganine)

SMILES for HMDB0000269 (Sphinganine)

INCHI for HMDB0000269 (Sphinganine)

Structure for HMDB0000269 (Sphinganine)

3D Structure for HMDB0000269 (Sphinganine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

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