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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (44) Show 44 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-08-13 22:13:39 UTC

Update Date

2022-09-22 18:34:18 UTC

HMDB ID

HMDB0004610

Secondary Accession Numbers

HMDB04610

Metabolite Identification

Common Name

Phytosphingosine

Description

Phytosphingosine is a phospholipid. Phospholipids are a class of lipids and a major component of all biological membranes; sphingolipid metabolites, such as sphingosine and ceramide, are highly bioactive compounds and are involved in diverse cell processes, including cell-cell interaction, cell proliferation, differentiation, and apoptosis. Phytosphingosine is also one of the most widely distributed natural sphingoid bases, which is abundant in fungi and plants, and also found in animals including humans. Phytosphingosine is structurally similar to sphingosine; phytosphingosine possesses a hydroxyl group at C-4 of the sphingoid long-chain base. The physiological roles of phytosphingosine are largely unknown. Phytosphingosine induces apoptosis in human T-cell lymphoma and non-small cell lung cancer cells, and induces caspase-independent cytochrome c release from mitochondria. In the presence of caspase inhibitors, phytosphingosine-induced apoptosis is almost completely suppressed, suggesting that phytosphingosine-induced apoptosis is largely dependent on caspase activities. (PMID: 12576463 , 12531554 , 8046331 , 8048941 ,8706124 ).

Structure

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

HMDB0004610
     RDKit          3D
Phytosphingosine
 61 60  0  0  0  0  0  0  0  0999 V2000
    7.8720    1.8626   -1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6181    1.4573   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9689    0.8967    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594    0.4790    1.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716   -0.5915    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591   -0.9896    1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289   -2.0555    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976   -2.5465    1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -1.4609    1.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -0.8735    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477    0.2272    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209   -0.1772    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806   -1.2591    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089   -0.9877   -1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056    0.1975   -1.2546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2571    0.2275   -2.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3619    0.0663   -0.6041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1986    0.0466    0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2125    1.2783   -0.9428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4228    1.3550   -2.3851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5753    1.1984   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5362    1.1203    1.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2533    2.8644   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6646    1.0880   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6838    1.9615   -2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919    2.3767   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728    0.7447   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7017    0.0909    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4701    1.7135    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1129    0.1288    2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760    1.3264    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5643   -1.4991    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767   -0.1250   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530   -0.1323    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319   -1.3406    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7361   -2.9350    0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -1.7344   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203   -3.3009    0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008   -3.0665    2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824   -0.6796    2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655   -1.9498    2.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139   -1.7112   -0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848   -0.4842   -0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781    0.6733   -0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1877    1.0255    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.5010    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592    0.7258    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608   -2.2091    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541   -1.5549    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041   -1.8824   -1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -0.9084   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426    1.1627   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4184    0.4906   -3.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9236   -0.8128   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7527   -0.6299    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6720    2.1816   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2618    1.9844   -2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6644    0.4367   -2.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1077    2.1401   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1757    0.3637   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3662    1.4563    1.4813 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
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  1
 16 53  1  0
 17 54  1  6
 18 55  1  0
 19 56  1  1
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
M  END


  Mrv1652309042000312D          

 22 21  0  0  0  0            999 V2000
10018.988210015.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10018.272710015.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.557510015.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.844010015.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.128510015.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.413110015.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.697610015.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.982910015.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.268010015.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.553510015.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.839010015.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.124210015.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.409510015.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.694910015.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.980410015.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10019.701510015.6194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10020.417010015.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10021.130310015.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.845710015.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10020.417010014.3821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10019.701510016.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10018.988810014.3817    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
  1 22  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0004610

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1

> <INCHI_KEY>
AERBNCYCJBRYDG-KSZLIROESA-N

> <FORMULA>
C18H39NO3

> <MOLECULAR_WEIGHT>
317.5072

> <EXACT_MASS>
317.292994119

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
41.04821545288787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4R)-2-aminooctadecane-1,3,4-triol

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
3.6976906383333326

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.815152200058375

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.447718983386185

> <JCHEM_PKA_STRONGEST_BASIC>
8.908333300303687

> <JCHEM_POLAR_SURFACE_AREA>
86.71

> <JCHEM_REFRACTIVITY>
92.2909

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phytosphingosine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004610
     RDKit          3D
Phytosphingosine
 61 60  0  0  0  0  0  0  0  0999 V2000
    7.8720    1.8626   -1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6181    1.4573   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9689    0.8967    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594    0.4790    1.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716   -0.5915    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591   -0.9896    1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289   -2.0555    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976   -2.5465    1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -1.4609    1.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -0.8735    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477    0.2272    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209   -0.1772    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806   -1.2591    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089   -0.9877   -1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056    0.1975   -1.2546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2571    0.2275   -2.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3619    0.0663   -0.6041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1986    0.0466    0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2125    1.2783   -0.9428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4228    1.3550   -2.3851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5753    1.1984   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5362    1.1203    1.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2533    2.8644   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6646    1.0880   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6838    1.9615   -2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919    2.3767   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728    0.7447   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7017    0.0909    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4701    1.7135    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1129    0.1288    2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760    1.3264    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5643   -1.4991    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767   -0.1250   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530   -0.1323    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319   -1.3406    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7361   -2.9350    0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -1.7344   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203   -3.3009    0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008   -3.0665    2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824   -0.6796    2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655   -1.9498    2.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139   -1.7112   -0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848   -0.4842   -0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781    0.6733   -0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1877    1.0255    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.5010    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592    0.7258    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608   -2.2091    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541   -1.5549    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041   -1.8824   -1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -0.9084   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426    1.1627   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4184    0.4906   -3.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9236   -0.8128   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7527   -0.6299    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6720    2.1816   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2618    1.9844   -2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6644    0.4367   -2.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1077    2.1401   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1757    0.3637   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3662    1.4563    1.4813 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
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  1
 16 53  1  0
 17 54  1  6
 18 55  1  0
 19 56  1  1
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0    8702.1118695.054   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8700.7768695.823   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8699.4418695.054   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8698.1098695.823   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8696.7738695.054   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8695.4388695.823   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8694.1028695.054   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8692.7688695.823   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8691.4348695.054   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8690.1008695.823   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8688.7668695.054   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8687.4328695.823   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8686.0988695.054   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8684.7648695.823   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8683.4308695.054   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8703.4438695.823   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8704.7788695.054   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8706.1108695.823   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0    8707.4458695.054   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0    8704.7788693.513   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0    8703.4438697.362   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0    8702.1128693.513   0.000  0.00  0.00           O+0
CONECT    1    2   16   22                                                  
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                                                            
CONECT   22    1                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0004610
HETATM    1  C1  UNL     1       7.872   1.863  -1.570  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.618   1.457  -0.826  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.969   0.897   0.533  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.759   0.479   1.312  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.972  -0.591   0.591  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.759  -0.990   1.404  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.029  -2.056   0.622  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.798  -2.547   1.314  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.783  -1.461   1.565  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.369  -0.874   0.252  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.648   0.227   0.374  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.921  -0.177   1.014  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.681  -1.259   0.335  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.109  -0.988  -1.051  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.006   0.197  -1.255  1.00  0.00           C  
HETATM   16  O1  UNL     1      -4.257   0.228  -2.654  1.00  0.00           O  
HETATM   17  C16 UNL     1      -5.362   0.066  -0.604  1.00  0.00           C  
HETATM   18  O2  UNL     1      -5.199   0.047   0.761  1.00  0.00           O  
HETATM   19  C17 UNL     1      -6.213   1.278  -0.943  1.00  0.00           C  
HETATM   20  N1  UNL     1      -6.423   1.355  -2.385  1.00  0.00           N  
HETATM   21  C18 UNL     1      -7.575   1.198  -0.299  1.00  0.00           C  
HETATM   22  O3  UNL     1      -7.536   1.120   1.070  1.00  0.00           O  
HETATM   23  H1  UNL     1       8.253   2.864  -1.229  1.00  0.00           H  
HETATM   24  H2  UNL     1       8.665   1.088  -1.463  1.00  0.00           H  
HETATM   25  H3  UNL     1       7.684   1.961  -2.657  1.00  0.00           H  
HETATM   26  H4  UNL     1       5.992   2.377  -0.743  1.00  0.00           H  
HETATM   27  H5  UNL     1       6.073   0.745  -1.455  1.00  0.00           H  
HETATM   28  H6  UNL     1       7.702   0.091   0.396  1.00  0.00           H  
HETATM   29  H7  UNL     1       7.470   1.714   1.095  1.00  0.00           H  
HETATM   30  H8  UNL     1       6.113   0.129   2.307  1.00  0.00           H  
HETATM   31  H9  UNL     1       5.076   1.326   1.513  1.00  0.00           H  
HETATM   32  H10 UNL     1       5.564  -1.499   0.403  1.00  0.00           H  
HETATM   33  H11 UNL     1       4.577  -0.125  -0.345  1.00  0.00           H  
HETATM   34  H12 UNL     1       3.053  -0.132   1.507  1.00  0.00           H  
HETATM   35  H13 UNL     1       4.032  -1.341   2.405  1.00  0.00           H  
HETATM   36  H14 UNL     1       3.736  -2.935   0.578  1.00  0.00           H  
HETATM   37  H15 UNL     1       2.886  -1.734  -0.408  1.00  0.00           H  
HETATM   38  H16 UNL     1       1.320  -3.301   0.671  1.00  0.00           H  
HETATM   39  H17 UNL     1       2.101  -3.066   2.245  1.00  0.00           H  
HETATM   40  H18 UNL     1       1.182  -0.680   2.257  1.00  0.00           H  
HETATM   41  H19 UNL     1      -0.065  -1.950   2.103  1.00  0.00           H  
HETATM   42  H20 UNL     1       0.014  -1.711  -0.393  1.00  0.00           H  
HETATM   43  H21 UNL     1       1.285  -0.484  -0.240  1.00  0.00           H  
HETATM   44  H22 UNL     1      -0.778   0.673  -0.636  1.00  0.00           H  
HETATM   45  H23 UNL     1      -0.188   1.026   0.996  1.00  0.00           H  
HETATM   46  H24 UNL     1      -1.700  -0.501   2.055  1.00  0.00           H  
HETATM   47  H25 UNL     1      -2.559   0.726   1.111  1.00  0.00           H  
HETATM   48  H26 UNL     1      -2.061  -2.209   0.312  1.00  0.00           H  
HETATM   49  H27 UNL     1      -3.554  -1.555   0.945  1.00  0.00           H  
HETATM   50  H28 UNL     1      -3.704  -1.882  -1.407  1.00  0.00           H  
HETATM   51  H29 UNL     1      -2.284  -0.908  -1.787  1.00  0.00           H  
HETATM   52  H30 UNL     1      -3.543   1.163  -1.026  1.00  0.00           H  
HETATM   53  H31 UNL     1      -3.418   0.491  -3.142  1.00  0.00           H  
HETATM   54  H32 UNL     1      -5.924  -0.813  -0.991  1.00  0.00           H  
HETATM   55  H33 UNL     1      -5.753  -0.630   1.221  1.00  0.00           H  
HETATM   56  H34 UNL     1      -5.672   2.182  -0.652  1.00  0.00           H  
HETATM   57  H35 UNL     1      -7.262   1.984  -2.512  1.00  0.00           H  
HETATM   58  H36 UNL     1      -6.664   0.437  -2.793  1.00  0.00           H  
HETATM   59  H37 UNL     1      -8.108   2.140  -0.580  1.00  0.00           H  
HETATM   60  H38 UNL     1      -8.176   0.364  -0.698  1.00  0.00           H  
HETATM   61  H39 UNL     1      -8.366   1.456   1.481  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   46   47
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16   17   52
CONECT   16   53
CONECT   17   18   19   54
CONECT   18   55
CONECT   19   20   21   56
CONECT   20   57   58
CONECT   21   22   59   60
CONECT   22   61
END

HMDB0004610
     RDKit          3D
Phytosphingosine
 61 60  0  0  0  0  0  0  0  0999 V2000
    7.8720    1.8626   -1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6181    1.4573   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9689    0.8967    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594    0.4790    1.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716   -0.5915    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591   -0.9896    1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289   -2.0555    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976   -2.5465    1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -1.4609    1.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -0.8735    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477    0.2272    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209   -0.1772    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806   -1.2591    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089   -0.9877   -1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056    0.1975   -1.2546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2571    0.2275   -2.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3619    0.0663   -0.6041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1986    0.0466    0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2125    1.2783   -0.9428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4228    1.3550   -2.3851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5753    1.1984   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5362    1.1203    1.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2533    2.8644   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6646    1.0880   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6838    1.9615   -2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919    2.3767   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728    0.7447   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7017    0.0909    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4701    1.7135    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1129    0.1288    2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760    1.3264    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5643   -1.4991    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767   -0.1250   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530   -0.1323    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319   -1.3406    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7361   -2.9350    0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -1.7344   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203   -3.3009    0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008   -3.0665    2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824   -0.6796    2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655   -1.9498    2.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139   -1.7112   -0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848   -0.4842   -0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781    0.6733   -0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1877    1.0255    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.5010    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592    0.7258    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608   -2.2091    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541   -1.5549    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041   -1.8824   -1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -0.9084   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426    1.1627   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4184    0.4906   -3.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9236   -0.8128   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7527   -0.6299    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6720    2.1816   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2618    1.9844   -2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6644    0.4367   -2.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1077    2.1401   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1757    0.3637   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3662    1.4563    1.4813 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
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  1
 16 53  1  0
 17 54  1  6
 18 55  1  0
 19 56  1  1
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-D-Hydroxysphinganine	ChEBI
4-R-Hydroxyoctadecasphinganine	ChEBI
(+)-D-Ribo-phytosphingosine	HMDB
4-D-Hydroxy-sphinganine	HMDB
4D-Hydroxysphinganine	HMDB
C18-Phytosphingosine	HMDB
D-Ribo-1,3,4-trihydroxy-2-aminooctadecane	HMDB
D-Ribo-2-amino-1,3,4-octadecanetriol	HMDB
[2S-(2R,3R,4S*)]-2-amino-1,3,4-octadecanetriol	HMDB
8-(Z-e)-C18-Phytosphingenine	HMDB
(2S,3S,4R)-2-Amino-1,3,4-octadecanetriol	HMDB
(2S,3S,4R)-2-Amino-1,3,4-trihydroxyoctadecane	HMDB
D-Ribo-phytosphingosine	HMDB
SP(t18:0)	HMDB
Phytosphingosine	HMDB

Chemical Formula

C₁₈H₃₉NO₃

Average Molecular Weight

317.5072

Monoisotopic Molecular Weight

317.292994119

IUPAC Name

(2S,3S,4R)-2-aminooctadecane-1,3,4-triol

Traditional Name

phytosphingosine

CAS Registry Number

554-62-1

SMILES

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

InChI Identifier

InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1

InChI Key

AERBNCYCJBRYDG-KSZLIROESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3-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 C3 atom.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

1,3-aminoalcohols

Alternative Parents

Substituents

1,3-aminoalcohol
Secondary alcohol
1,2-aminoalcohol
Polyol
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

sphingoid (CHEBI:46961 )
amino alcohol (CHEBI:46961 )
triol (CHEBI:46961 )
4-Hydroxysphinganines (Phytosphingosines) (C12144 )
4-Hydroxysphinganines (Phytosphingosines) (LMSP01030001 )

Ontology

Not Available

Epidermis (HMDB: HMDB0004610)

Organ

Gland

Thyroid Gland (HMDB: HMDB0004610)

Endocrine gland

Thyroid gland (HMDB: HMDB0004610)

Placenta (HMDB: HMDB0004610)

Biofluid or Excreta

Excreta

Feces (PMID: 27543620)

Cellular substructure

Membrane (HMDB: HMDB0004610)
Extracellular (HMDB: HMDB0004610)

Tissue substructure

Epidermis (HMDB: HMDB0004610)

Source

Endogenous

Endogenous (HMDB: HMDB0004610)

Exogenous

Food

Food (HMDB: HMDB0004610)

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)

Vegetable

Cabbage

Onion-family vegetable

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)

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)

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)

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)

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)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Almond (FooDB: FOOD00148)
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)
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)

Cereal and cereal product

Cereal

Cereal product

Pasta (FooDB: FOOD00273)
Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

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

Bean

Green lentil (FooDB: FOOD00970)

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

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

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)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0004610)

Biochemical pathway

Metabolic pathway

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)
Sphingolipid Metabolism (PathBank: SMP0002378)

Role

Biological role

Energy source (HMDB: HMDB0004610)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0004610)

Emulsifier (HMDB: HMDB0004610)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	102 - 103 °C	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_neg	180.682	30932474
[M+H]+	MetCCS_train_pos	196.246	30932474
[M-H]-	Not Available	180.682	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000425
[M+H]+	Not Available	196.794	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000425

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.045 g/L	ALOGPS
logP	3.96	ALOGPS
logP	3.7	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.45	ChemAxon
pKa (Strongest Basic)	8.91	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	86.71 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	92.29 m³·mol⁻¹	ChemAxon
Polarizability	41.05 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]+	182.619	31661259
DarkChem	[M-H]-	182.95	31661259
DeepCCS	[M+H]+	192.424	30932474
DeepCCS	[M-H]-	188.971	30932474
DeepCCS	[M-2H]-	224.482	30932474
DeepCCS	[M+Na]+	200.77	30932474
AllCCS	[M+H]+	191.3	32859911
AllCCS	[M+H-H2O]+	188.5	32859911
AllCCS	[M+NH4]+	193.8	32859911
AllCCS	[M+Na]+	194.5	32859911
AllCCS	[M-H]-	183.9	32859911
AllCCS	[M+Na-2H]-	184.9	32859911
AllCCS	[M+HCOO]-	186.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phytosphingosine	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO	3633.3	Standard polar	33892256
Phytosphingosine	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO	2596.4	Standard non polar	33892256
Phytosphingosine	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO	2670.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phytosphingosine,1TMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](N)CO	2566.1	Semi standard non polar	33892256
Phytosphingosine,1TMS,isomer #2	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H](N)CO	2577.9	Semi standard non polar	33892256
Phytosphingosine,1TMS,isomer #3	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO[Si](C)(C)C	2565.8	Semi standard non polar	33892256
Phytosphingosine,1TMS,isomer #4	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N[Si](C)(C)C	2662.6	Semi standard non polar	33892256
Phytosphingosine,2TMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](N)CO	2597.2	Semi standard non polar	33892256
Phytosphingosine,2TMS,isomer #2	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](N)CO[Si](C)(C)C	2612.8	Semi standard non polar	33892256
Phytosphingosine,2TMS,isomer #3	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](CO)N[Si](C)(C)C	2666.0	Semi standard non polar	33892256
Phytosphingosine,2TMS,isomer #4	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H](N)CO[Si](C)(C)C	2627.8	Semi standard non polar	33892256
Phytosphingosine,2TMS,isomer #5	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](CO)N[Si](C)(C)C	2656.5	Semi standard non polar	33892256
Phytosphingosine,2TMS,isomer #6	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C	2658.5	Semi standard non polar	33892256
Phytosphingosine,2TMS,isomer #7	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C	2791.1	Semi standard non polar	33892256
Phytosphingosine,3TMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](N)CO[Si](C)(C)C	2655.2	Semi standard non polar	33892256
Phytosphingosine,3TMS,isomer #2	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO)N[Si](C)(C)C	2646.9	Semi standard non polar	33892256
Phytosphingosine,3TMS,isomer #3	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C	2670.8	Semi standard non polar	33892256
Phytosphingosine,3TMS,isomer #4	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C	2840.0	Semi standard non polar	33892256
Phytosphingosine,3TMS,isomer #5	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C	2675.8	Semi standard non polar	33892256
Phytosphingosine,3TMS,isomer #6	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C	2844.2	Semi standard non polar	33892256
Phytosphingosine,3TMS,isomer #7	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2852.3	Semi standard non polar	33892256
Phytosphingosine,4TMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C	2683.2	Semi standard non polar	33892256
Phytosphingosine,4TMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C	2735.2	Standard non polar	33892256
Phytosphingosine,4TMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C	2627.3	Standard polar	33892256
Phytosphingosine,4TMS,isomer #2	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C	2890.8	Semi standard non polar	33892256
Phytosphingosine,4TMS,isomer #2	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C	2806.5	Standard non polar	33892256
Phytosphingosine,4TMS,isomer #2	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C	2711.7	Standard polar	33892256
Phytosphingosine,4TMS,isomer #3	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2898.5	Semi standard non polar	33892256
Phytosphingosine,4TMS,isomer #3	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2823.8	Standard non polar	33892256
Phytosphingosine,4TMS,isomer #3	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2788.4	Standard polar	33892256
Phytosphingosine,4TMS,isomer #4	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2877.2	Semi standard non polar	33892256
Phytosphingosine,4TMS,isomer #4	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2824.7	Standard non polar	33892256
Phytosphingosine,4TMS,isomer #4	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2761.5	Standard polar	33892256
Phytosphingosine,5TMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2941.3	Semi standard non polar	33892256
Phytosphingosine,5TMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2799.0	Standard non polar	33892256
Phytosphingosine,5TMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2585.0	Standard polar	33892256
Phytosphingosine,1TBDMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](N)CO	2815.8	Semi standard non polar	33892256
Phytosphingosine,1TBDMS,isomer #2	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)CO	2819.1	Semi standard non polar	33892256
Phytosphingosine,1TBDMS,isomer #3	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO[Si](C)(C)C(C)(C)C	2818.3	Semi standard non polar	33892256
Phytosphingosine,1TBDMS,isomer #4	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N[Si](C)(C)C(C)(C)C	2907.3	Semi standard non polar	33892256
Phytosphingosine,2TBDMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)CO	3084.7	Semi standard non polar	33892256
Phytosphingosine,2TBDMS,isomer #2	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](N)CO[Si](C)(C)C(C)(C)C	3085.4	Semi standard non polar	33892256
Phytosphingosine,2TBDMS,isomer #3	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](CO)N[Si](C)(C)C(C)(C)C	3140.9	Semi standard non polar	33892256
Phytosphingosine,2TBDMS,isomer #4	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)CO[Si](C)(C)C(C)(C)C	3096.0	Semi standard non polar	33892256
Phytosphingosine,2TBDMS,isomer #5	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)N[Si](C)(C)C(C)(C)C	3134.2	Semi standard non polar	33892256
Phytosphingosine,2TBDMS,isomer #6	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3127.4	Semi standard non polar	33892256
Phytosphingosine,2TBDMS,isomer #7	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3245.7	Semi standard non polar	33892256
Phytosphingosine,3TBDMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)CO[Si](C)(C)C(C)(C)C	3333.2	Semi standard non polar	33892256
Phytosphingosine,3TBDMS,isomer #2	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)N[Si](C)(C)C(C)(C)C	3338.4	Semi standard non polar	33892256
Phytosphingosine,3TBDMS,isomer #3	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3335.6	Semi standard non polar	33892256
Phytosphingosine,3TBDMS,isomer #4	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3507.6	Semi standard non polar	33892256
Phytosphingosine,3TBDMS,isomer #5	CCCCCCCCCCCCCC[C@@H](O)[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	3347.3	Semi standard non polar	33892256
Phytosphingosine,3TBDMS,isomer #6	CCCCCCCCCCCCCC[C@@H](O)[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	3515.9	Semi standard non polar	33892256
Phytosphingosine,3TBDMS,isomer #7	CCCCCCCCCCCCCC[C@@H](O)[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	3514.3	Semi standard non polar	33892256
Phytosphingosine,4TBDMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[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	3571.5	Semi standard non polar	33892256
Phytosphingosine,4TBDMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[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	3358.1	Standard non polar	33892256
Phytosphingosine,4TBDMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[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	3060.9	Standard polar	33892256
Phytosphingosine,4TBDMS,isomer #2	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[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	3767.1	Semi standard non polar	33892256
Phytosphingosine,4TBDMS,isomer #2	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[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	3423.5	Standard non polar	33892256
Phytosphingosine,4TBDMS,isomer #2	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[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	3062.6	Standard polar	33892256
Phytosphingosine,4TBDMS,isomer #3	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[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	3766.9	Semi standard non polar	33892256
Phytosphingosine,4TBDMS,isomer #3	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[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	3439.7	Standard non polar	33892256
Phytosphingosine,4TBDMS,isomer #3	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[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	3124.9	Standard polar	33892256
Phytosphingosine,4TBDMS,isomer #4	CCCCCCCCCCCCCC[C@@H](O)[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	3758.9	Semi standard non polar	33892256
Phytosphingosine,4TBDMS,isomer #4	CCCCCCCCCCCCCC[C@@H](O)[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	3435.4	Standard non polar	33892256
Phytosphingosine,4TBDMS,isomer #4	CCCCCCCCCCCCCC[C@@H](O)[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	3106.9	Standard polar	33892256
Phytosphingosine,5TBDMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[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	3991.9	Semi standard non polar	33892256
Phytosphingosine,5TBDMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[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	3552.9	Standard non polar	33892256
Phytosphingosine,5TBDMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[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	3072.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Phytosphingosine GC-EI-TOF (Non-derivatized)	splash10-001i-1910000000-6a156f8b67eb8d2e2af8	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Phytosphingosine GC-EI-TOF (Non-derivatized)	splash10-0udi-0590000000-55f1259ff17447451d03	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Phytosphingosine GC-EI-TOF (Non-derivatized)	splash10-001i-1910000000-6a156f8b67eb8d2e2af8	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Phytosphingosine GC-EI-TOF (Non-derivatized)	splash10-0udi-0590000000-55f1259ff17447451d03	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytosphingosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fu-9240000000-f0c822bc0197665bc676	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytosphingosine GC-MS (3 TMS) - 70eV, Positive	splash10-0pxr-8498250000-59c3446ba7cde2700251	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytosphingosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytosphingosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phytosphingosine LC-ESI-QFT , positive-QTOF	splash10-03di-9025000000-41591a03203ebe6783ab	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phytosphingosine LC-ESI-QTOF 35V, positive-QTOF	splash10-03yi-9055000000-c534f58f04d1f008079f	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phytosphingosine Orbitrap 5V, positive-QTOF	splash10-014i-0009000000-2467642b22875f4e99a1	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phytosphingosine Orbitrap 7V, positive-QTOF	splash10-014i-0009000000-94b30bf1ae7ab25e566e	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phytosphingosine Orbitrap 12V, positive-QTOF	splash10-03xr-9037000000-2e7ea43f8d534e10f1d4	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phytosphingosine Orbitrap 15V, positive-QTOF	splash10-03di-9020000000-ac9c04a9082abb540f22	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phytosphingosine Orbitrap 19V, positive-QTOF	splash10-03di-9010000000-e1fe657c8693bf3f19e7	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phytosphingosine Orbitrap 26V, positive-QTOF	splash10-03di-9000000000-f71f3038d0b8478d679c	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phytosphingosine Orbitrap 31V, positive-QTOF	splash10-03di-9000000000-795a4947f722e8f61620	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phytosphingosine Orbitrap 38V, positive-QTOF	splash10-03di-9000000000-e62d8c5bcb55aa166603	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phytosphingosine Orbitrap 44V, positive-QTOF	splash10-03di-9000000000-cb05f289ecdcd16de4e7	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phytosphingosine Orbitrap 52V, positive-QTOF	splash10-03di-9000000000-e898ac84341e318b5862	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phytosphingosine Orbitrap 60V, positive-QTOF	splash10-08fr-9000000000-b048fe168eacee259394	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phytosphingosine Orbitrap 72V, positive-QTOF	splash10-0900-9000000000-d72ddb3ba2da45266fab	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phytosphingosine n/a 22V, positive-QTOF	splash10-0udi-0039000000-33d42068332d814a2c83	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phytosphingosine n/a 22V, positive-QTOF	splash10-06yt-6940000000-fdeb46044349d9fcc996	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phytosphingosine n/a 22V, positive-QTOF	splash10-0006-9000000000-981a59d4f1dd5e03c5ac	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phytosphingosine n/a 22V, positive-QTOF	splash10-0ik9-0190000000-d31bcfd06b73972a4300	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phytosphingosine n/a 22V, positive-QTOF	splash10-03di-2290000000-b7855c3c2203ca25bab3	2020-07-22	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosphingosine 10V, Positive-QTOF	splash10-0uxr-1029000000-ea43e68bb4fffc9657b1	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosphingosine 20V, Positive-QTOF	splash10-03dl-9121000000-cce64d1dcf28012d72f8	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosphingosine 40V, Positive-QTOF	splash10-0006-9520000000-d95a37794c98d95dd2b0	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosphingosine 10V, Negative-QTOF	splash10-014i-2097000000-1f5b8c8eefe1a491d0c9	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosphingosine 20V, Negative-QTOF	splash10-0bt9-9060000000-7550c32b4e1dfcbc4593	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosphingosine 40V, Negative-QTOF	splash10-052f-9020000000-5cbe1fbb421cacd42e98	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)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Epidermis
Placenta
Thyroid Gland

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	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

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
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 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023381

KNApSAcK ID

Not Available

Chemspider ID

108921

KEGG Compound ID

C12144

BioCyc ID

PHYTOSPINGOSINE

BiGG ID

Not Available

Wikipedia Link

Phytosphingosine

METLIN ID

7066

PubChem Compound

122121

PDB ID

Not Available

ChEBI ID

46961

Food Biomarker Ontology

Not Available

VMH ID

M02749

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Mulzer, Johann; Brand, Clemens. Enantioselective syntheses of D- and L-ribo- and arabino-C18-phytosphingosine from (R)-2,3-O-isopropylideneglyceraldehyde. Tetrahedron (1986), 42(21), 5961-8.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

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 ]
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 ]
Haimovitz-Friedman A, Kan CC, Ehleiter D, Persaud RS, McLoughlin M, Fuks Z, Kolesnick RN: Ionizing radiation acts on cellular membranes to generate ceramide and initiate apoptosis. J Exp Med. 1994 Aug 1;180(2):525-35. [PubMed:8046331 ]
Madison KC, Swartzendruber DC, Wertz PW, Downing DT: Sphingolipid metabolism in organotypic mouse keratinocyte cultures. J Invest Dermatol. 1990 Dec;95(6):657-64. [PubMed:2123494 ]
Quintans J, Kilkus J, McShan CL, Gottschalk AR, Dawson G: Ceramide mediates the apoptotic response of WEHI 231 cells to anti-immunoglobulin, corticosteroids and irradiation. Biochem Biophys Res Commun. 1994 Jul 29;202(2):710-4. [PubMed:8048941 ]
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Only showing the first 10 proteins. There are 44 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. 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

2. 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

3. 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

4. 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

5. 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

6. 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

7. 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

Enzyme Details

8. Acid ceramidase

General function:: Involved in lipid metabolic process
Specific function:: Hydrolyzes the sphingolipid ceramide into sphingosine and free fatty acid.
Gene Name:: ASAH1
Uniprot ID:: Q13510
Molecular weight:: 44045.27

Enzyme Details

9. Ganglioside GM2 activator

General function:: Involved in sphingolipid activator protein activity
Specific function:: Binds gangliosides and stimulates ganglioside GM2 degradation. It stimulates only the breakdown of ganglioside GM2 and glycolipid GA2 by beta-hexosaminidase A. It extracts single GM2 molecules from membranes and presents them in soluble form to beta-hexosaminidase A for cleavage of N-acetyl-D-galactosamine and conversion to GM3
Gene Name:: GM2A
Uniprot ID:: P17900
Molecular weight:: 20838.1

Enzyme Details

10. T-cell surface glycoprotein CD1e, membrane-associated

General function:: Involved in immune response
Specific function:: T-cell surface glycoprotein CD1e, soluble is required for the presentation of glycolipid antigens on the cell surface. The membrane-associated form is not active
Gene Name:: CD1E
Uniprot ID:: P15812
Molecular weight:: 43626.1

Only showing the first 10 proteins. There are 44 proteins in total.

Show all enzymes and transporters

Showing metabocard for Phytosphingosine (HMDB0004610)

MOL for HMDB0004610 (Phytosphingosine)

3D MOL for HMDB0004610 (Phytosphingosine)

3D SDF for HMDB0004610 (Phytosphingosine)

3D-SDF for HMDB0004610 (Phytosphingosine)

PDB for HMDB0004610 (Phytosphingosine)

3D PDB for HMDB0004610 (Phytosphingosine)

SMILES for HMDB0004610 (Phytosphingosine)

INCHI for HMDB0004610 (Phytosphingosine)

Structure for HMDB0004610 (Phytosphingosine)

3D Structure for HMDB0004610 (Phytosphingosine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes