Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (41) Show 41 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-06 16:22:15 UTC

Update Date

2022-03-07 02:51:22 UTC

HMDB ID

HMDB0012280

Secondary Accession Numbers

HMDB12280

Metabolite Identification

Common Name

Phytosphingosine-1-P

Description

Phytosphingosine-1-P is an intermediate in sphingolipid metabolism pathway. It is the enzymatic oxidation product of 4-hydroxysphinganine. Sphingolipids are essential components of the plasma membrane in all eukaryotic cells. S. cerevisiae cells make three complex sphingolipids: inositol-phosphoceramide (IPC), mannose-inositol-phosphoceramide (MIPC), and mannosyl-diinositol-phosphorylceramide (M(IP)2C) [ Dickson02 ]. In the yeast plasma membrane sphingolipids concentrate with ergosterol to form lipid rafts, specialized membrane microdomains implicated in a variety of cellular processes, including sorting of membrane proteins and lipids, as well as organizing and regulating signaling cascades [ Bagnat02 ]. Intermediates in sphingolipid biosynthesis have been shown to play important roles as signaling molecules and growth regulators. Sphingolipid long chain bases (LCBs), dihydrosphingosine (DHS) and phytosphingosine (PHS), have been implicated as secondary messengers in signaling pathways that regulate heat stress response. Other intermediates, phytoceramide and long-chain base phosphates (LCBPs), have been shown to be components of tightly-controlled ceramide/LCBP rheostat, which regulates cell growth. Since phosphoinositol-containing sphingolipids are unique to fungi, the sphingolipid biosynthesis pathway is considered a target for antifungal drugs.

Structure

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


  Mrv0541 02241203542D          

 26 25  0  0  1  0            999 V2000
    6.3637  -12.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7762  -11.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6012  -11.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137  -11.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8387  -11.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2512  -10.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0762  -10.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4887   -9.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3137   -9.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7262   -8.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5512   -8.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9637   -8.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7887   -8.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2012   -7.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0262   -7.5015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4387   -8.2159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0262   -8.9304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2012   -8.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7887   -9.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4387   -9.6449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2637   -8.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4387   -6.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9637   -9.6449    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.9637   -8.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9637  -10.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1387   -9.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  1  0  0  0
 16 17  1  0  0  0  0
 16 21  1  6  0  0  0
 17 18  1  0  0  0  0
 17 20  1  6  0  0  0
 18 19  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 23  1  0  0  0  0
 19 23  1  0  0  0  0
M  END

HMDB0012280
     RDKit          3D
Phytosphingosine-1-P
 66 65  0  0  0  0  0  0  0  0999 V2000
   -8.3696    0.3128   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3142    1.2970    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0104    1.9400    0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8635    1.1400    1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3892    0.0661    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1581   -0.6161    1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248   -1.7007    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1991   -1.2398   -1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167   -0.2054   -1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510   -0.6498   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054   -1.8394   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474   -2.1701   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550   -1.0187   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827   -0.6476   -1.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430    0.4667   -1.8101 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0357    1.6938   -1.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727    0.1393   -1.4911 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2681   -1.1101   -1.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1863    0.4852   -0.0699 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6774    1.8307    0.1685 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7103    0.4680    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9026    0.8505    1.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    0.8660    1.8530 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.8196    0.6927    3.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1515    2.3875    1.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3453   -0.3027    0.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3410    0.4870   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4334   -0.7504   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5288    0.4529   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7657    0.8577    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0604    2.1242    0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6640    2.5544    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1588    2.7715    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9779    0.7421    2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9900    1.8589    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1937   -0.7212    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162    0.4908   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033   -1.0742    2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061    0.1501    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174   -2.2118    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4582   -2.4377    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9450   -2.1178   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0854   -0.7731   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504    0.1567   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    0.6631   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360    0.1964   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155   -0.8401    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416   -2.7546   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208   -1.6836   -2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650   -2.4353    0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754   -3.0408   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882   -0.1782    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311   -1.4769    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -1.5412   -2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -0.3844   -2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777    0.6619   -2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    1.6361   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5566    0.8455   -2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5669   -1.7045   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -0.1726    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080    2.5075   -0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266    2.1267    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0510   -0.5746    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2109    1.1653   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2684    2.4445    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8474   -1.1561    0.8974 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
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  6
 16 57  1  0
 17 58  1  6
 18 59  1  0
 19 60  1  1
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 25 65  1  0
 26 66  1  0
M  END


  Mrv0541 02241203542D          

 26 25  0  0  1  0            999 V2000
    6.3637  -12.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7762  -11.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6012  -11.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137  -11.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8387  -11.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2512  -10.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0762  -10.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4887   -9.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3137   -9.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7262   -8.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5512   -8.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9637   -8.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7887   -8.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2012   -7.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0262   -7.5015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4387   -8.2159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0262   -8.9304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2012   -8.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7887   -9.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4387   -9.6449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2637   -8.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4387   -6.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9637   -9.6449    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.9637   -8.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9637  -10.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1387   -9.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  1  0  0  0
 16 17  1  0  0  0  0
 16 21  1  6  0  0  0
 17 18  1  0  0  0  0
 17 20  1  6  0  0  0
 18 19  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 23  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012280

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)/t16-,17-,18-/m1/s1

> <INCHI_KEY>
AYGOSKULTISFCW-KZNAEPCWSA-N

> <FORMULA>
C18H40NO6P

> <MOLECULAR_WEIGHT>
397.4871

> <EXACT_MASS>
397.259324529

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.733081349730725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2R,3R,4R)-2-amino-3,4-dihydroxyoctadecyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.5619659304474784

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.540655024704244

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5142211495907771

> <JCHEM_PKA_STRONGEST_BASIC>
9.371028873380947

> <JCHEM_POLAR_SURFACE_AREA>
133.24

> <JCHEM_REFRACTIVITY>
103.16379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R)-2-amino-3,4-dihydroxyoctadecyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012280
     RDKit          3D
Phytosphingosine-1-P
 66 65  0  0  0  0  0  0  0  0999 V2000
   -8.3696    0.3128   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3142    1.2970    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0104    1.9400    0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8635    1.1400    1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3892    0.0661    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1581   -0.6161    1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248   -1.7007    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1991   -1.2398   -1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167   -0.2054   -1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510   -0.6498   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054   -1.8394   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474   -2.1701   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550   -1.0187   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827   -0.6476   -1.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430    0.4667   -1.8101 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0357    1.6938   -1.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727    0.1393   -1.4911 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2681   -1.1101   -1.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1863    0.4852   -0.0699 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6774    1.8307    0.1685 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7103    0.4680    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9026    0.8505    1.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    0.8660    1.8530 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.8196    0.6927    3.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1515    2.3875    1.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3453   -0.3027    0.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3410    0.4870   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4334   -0.7504   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5288    0.4529   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7657    0.8577    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0604    2.1242    0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6640    2.5544    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1588    2.7715    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9779    0.7421    2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9900    1.8589    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1937   -0.7212    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162    0.4908   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033   -1.0742    2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061    0.1501    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174   -2.2118    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4582   -2.4377    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9450   -2.1178   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0854   -0.7731   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504    0.1567   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    0.6631   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360    0.1964   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155   -0.8401    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416   -2.7546   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208   -1.6836   -2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650   -2.4353    0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754   -3.0408   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882   -0.1782    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311   -1.4769    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -1.5412   -2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -0.3844   -2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777    0.6619   -2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    1.6361   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5566    0.8455   -2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5669   -1.7045   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -0.1726    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080    2.5075   -0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266    2.1267    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0510   -0.5746    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2109    1.1653   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2684    2.4445    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8474   -1.1561    0.8974 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
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  6
 16 57  1  0
 17 58  1  6
 18 59  1  0
 19 60  1  1
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 25 65  1  0
 26 66  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      11.879 -23.339   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.649 -22.005   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.189 -22.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.959 -20.671   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.499 -20.671   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.269 -19.338   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.809 -19.338   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.579 -18.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.119 -18.004   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.889 -16.670   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.429 -16.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.199 -15.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.739 -15.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.509 -14.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.049 -14.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.819 -15.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.049 -16.670   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.509 -16.670   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      25.739 -18.004   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      28.819 -18.004   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      30.359 -15.336   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      28.819 -12.669   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      24.199 -18.004   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      24.199 -16.464   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      24.199 -19.544   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      22.659 -18.004   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   23                                                       
CONECT   20   17                                                            
CONECT   21   16                                                            
CONECT   22   15                                                            
CONECT   23   24   25   26   19                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0012280
HETATM    1  C1  UNL     1      -8.370   0.313  -0.395  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.314   1.297   0.722  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.010   1.940   0.997  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.864   1.140   1.433  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.389   0.066   0.502  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.158  -0.616   1.101  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.625  -1.701   0.232  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.199  -1.240  -1.129  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.117  -0.205  -1.098  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.851  -0.650  -0.440  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.205  -1.839  -1.091  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.047  -2.170  -0.322  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.055  -1.019  -0.291  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.483  -0.648  -1.661  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.443   0.467  -1.810  1.00  0.00           C  
HETATM   16  O1  UNL     1       3.036   1.694  -1.318  1.00  0.00           O  
HETATM   17  C16 UNL     1       4.873   0.139  -1.491  1.00  0.00           C  
HETATM   18  O2  UNL     1       5.268  -1.110  -1.908  1.00  0.00           O  
HETATM   19  C17 UNL     1       5.186   0.485  -0.070  1.00  0.00           C  
HETATM   20  N1  UNL     1       4.677   1.831   0.169  1.00  0.00           N  
HETATM   21  C18 UNL     1       6.710   0.468   0.164  1.00  0.00           C  
HETATM   22  O3  UNL     1       6.903   0.850   1.485  1.00  0.00           O  
HETATM   23  P1  UNL     1       8.554   0.866   1.853  1.00  0.00           P  
HETATM   24  O4  UNL     1       8.820   0.693   3.315  1.00  0.00           O  
HETATM   25  O5  UNL     1       9.152   2.387   1.358  1.00  0.00           O  
HETATM   26  O6  UNL     1       9.345  -0.303   0.914  1.00  0.00           O  
HETATM   27  H1  UNL     1      -9.341   0.487  -0.966  1.00  0.00           H  
HETATM   28  H2  UNL     1      -8.433  -0.750  -0.092  1.00  0.00           H  
HETATM   29  H3  UNL     1      -7.529   0.453  -1.085  1.00  0.00           H  
HETATM   30  H4  UNL     1      -8.766   0.858   1.675  1.00  0.00           H  
HETATM   31  H5  UNL     1      -9.060   2.124   0.478  1.00  0.00           H  
HETATM   32  H6  UNL     1      -6.664   2.554   0.095  1.00  0.00           H  
HETATM   33  H7  UNL     1      -7.159   2.771   1.766  1.00  0.00           H  
HETATM   34  H8  UNL     1      -5.978   0.742   2.486  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.990   1.859   1.555  1.00  0.00           H  
HETATM   36  H10 UNL     1      -6.194  -0.721   0.391  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.216   0.491  -0.483  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.503  -1.074   2.050  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.406   0.150   1.359  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.817  -2.212   0.781  1.00  0.00           H  
HETATM   41  H15 UNL     1      -4.458  -2.438   0.072  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.945  -2.118  -1.758  1.00  0.00           H  
HETATM   43  H17 UNL     1      -4.085  -0.773  -1.609  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.950   0.157  -2.130  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.502   0.663  -0.525  1.00  0.00           H  
HETATM   46  H20 UNL     1      -0.136   0.196  -0.506  1.00  0.00           H  
HETATM   47  H21 UNL     1      -1.015  -0.840   0.638  1.00  0.00           H  
HETATM   48  H22 UNL     1      -0.842  -2.755  -1.021  1.00  0.00           H  
HETATM   49  H23 UNL     1       0.021  -1.684  -2.162  1.00  0.00           H  
HETATM   50  H24 UNL     1       0.765  -2.435   0.717  1.00  0.00           H  
HETATM   51  H25 UNL     1       1.575  -3.041  -0.765  1.00  0.00           H  
HETATM   52  H26 UNL     1       1.688  -0.178   0.300  1.00  0.00           H  
HETATM   53  H27 UNL     1       2.931  -1.477   0.258  1.00  0.00           H  
HETATM   54  H28 UNL     1       2.938  -1.541  -2.174  1.00  0.00           H  
HETATM   55  H29 UNL     1       1.539  -0.384  -2.233  1.00  0.00           H  
HETATM   56  H30 UNL     1       3.478   0.662  -2.962  1.00  0.00           H  
HETATM   57  H31 UNL     1       2.397   1.636  -0.578  1.00  0.00           H  
HETATM   58  H32 UNL     1       5.557   0.845  -2.107  1.00  0.00           H  
HETATM   59  H33 UNL     1       5.567  -1.704  -1.157  1.00  0.00           H  
HETATM   60  H34 UNL     1       4.774  -0.173   0.679  1.00  0.00           H  
HETATM   61  H35 UNL     1       5.108   2.508  -0.510  1.00  0.00           H  
HETATM   62  H36 UNL     1       4.827   2.127   1.159  1.00  0.00           H  
HETATM   63  H37 UNL     1       7.051  -0.575   0.035  1.00  0.00           H  
HETATM   64  H38 UNL     1       7.211   1.165  -0.521  1.00  0.00           H  
HETATM   65  H39 UNL     1       9.268   2.445   0.393  1.00  0.00           H  
HETATM   66  H40 UNL     1       8.847  -1.156   0.897  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   17   56
CONECT   16   57
CONECT   17   18   19   58
CONECT   18   59
CONECT   19   20   21   60
CONECT   20   61   62
CONECT   21   22   63   64
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   65
CONECT   26   66
END

HMDB0012280
     RDKit          3D
Phytosphingosine-1-P
 66 65  0  0  0  0  0  0  0  0999 V2000
   -8.3696    0.3128   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3142    1.2970    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0104    1.9400    0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8635    1.1400    1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3892    0.0661    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1581   -0.6161    1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248   -1.7007    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1991   -1.2398   -1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167   -0.2054   -1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510   -0.6498   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054   -1.8394   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474   -2.1701   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550   -1.0187   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827   -0.6476   -1.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430    0.4667   -1.8101 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0357    1.6938   -1.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727    0.1393   -1.4911 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2681   -1.1101   -1.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1863    0.4852   -0.0699 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6774    1.8307    0.1685 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7103    0.4680    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9026    0.8505    1.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    0.8660    1.8530 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.8196    0.6927    3.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1515    2.3875    1.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3453   -0.3027    0.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3410    0.4870   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4334   -0.7504   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5288    0.4529   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7657    0.8577    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0604    2.1242    0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6640    2.5544    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1588    2.7715    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9779    0.7421    2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9900    1.8589    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1937   -0.7212    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162    0.4908   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033   -1.0742    2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061    0.1501    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174   -2.2118    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4582   -2.4377    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9450   -2.1178   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0854   -0.7731   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504    0.1567   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    0.6631   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360    0.1964   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155   -0.8401    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416   -2.7546   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208   -1.6836   -2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650   -2.4353    0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754   -3.0408   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882   -0.1782    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311   -1.4769    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -1.5412   -2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -0.3844   -2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777    0.6619   -2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    1.6361   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5566    0.8455   -2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5669   -1.7045   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -0.1726    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080    2.5075   -0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266    2.1267    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0510   -0.5746    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2109    1.1653   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2684    2.4445    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8474   -1.1561    0.8974 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
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  6
 16 57  1  0
 17 58  1  6
 18 59  1  0
 19 60  1  1
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 25 65  1  0
 26 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
PHS-1-Phosphate	HMDB
{[(2R,3R,4R)-2-amino-3,4-dihydroxyoctadecyl]oxy}phosphonate	Generator

Chemical Formula

C₁₈H₄₀NO₆P

Average Molecular Weight

397.4871

Monoisotopic Molecular Weight

397.259324529

IUPAC Name

{[(2R,3R,4R)-2-amino-3,4-dihydroxyoctadecyl]oxy}phosphonic acid

Traditional Name

[(2R,3R,4R)-2-amino-3,4-dihydroxyoctadecyl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@H](N)COP(O)(O)=O

InChI Identifier

InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)/t16-,17-,18-/m1/s1

InChI Key

AYGOSKULTISFCW-KZNAEPCWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphosphingolipids. These are sphingolipids with a structure based on a sphingoid base that is attached to a phosphate head group. They differ from phosphonospingolipids which have a phosphonate head group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Phosphosphingolipids

Direct Parent

Phosphosphingolipids

Alternative Parents

Substituents

Sphingoid-1-phosphate or derivatives
Phosphoethanolamine
Monoalkyl phosphate
Alkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
1,3-aminoalcohol
1,2-diol
1,2-aminoalcohol
Secondary alcohol
Organopnictogen compound
Organic nitrogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Primary aliphatic amine
Amine
Alcohol
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0012280)
Membrane (HMDB: HMDB0012280)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

Process

Not Available

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

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.017 g/L	ALOGPS
logP	3.01	ALOGPS
logP	2.56	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	1.51	ChemAxon
pKa (Strongest Basic)	9.37	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	133.24 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	103.16 m³·mol⁻¹	ChemAxon
Polarizability	45.73 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]+	201.505	31661259
DarkChem	[M-H]-	199.915	31661259
DeepCCS	[M+H]+	202.255	30932474
DeepCCS	[M-H]-	198.933	30932474
DeepCCS	[M-2H]-	234.307	30932474
DeepCCS	[M+Na]+	210.598	30932474
AllCCS	[M+H]+	206.4	32859911
AllCCS	[M+H-H2O]+	204.2	32859911
AllCCS	[M+NH4]+	208.5	32859911
AllCCS	[M+Na]+	209.1	32859911
AllCCS	[M-H]-	197.3	32859911
AllCCS	[M+Na-2H]-	198.7	32859911
AllCCS	[M+HCOO]-	200.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phytosphingosine-1-P	CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@H](N)COP(O)(O)=O	3628.9	Standard polar	33892256
Phytosphingosine-1-P	CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@H](N)COP(O)(O)=O	2899.1	Standard non polar	33892256
Phytosphingosine-1-P	CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@H](N)COP(O)(O)=O	3243.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phytosphingosine-1-P,1TMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](N)COP(=O)(O)O	3074.3	Semi standard non polar	33892256
Phytosphingosine-1-P,1TMS,isomer #2	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](N)COP(=O)(O)O	3066.6	Semi standard non polar	33892256
Phytosphingosine-1-P,1TMS,isomer #3	CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@H](N)COP(=O)(O)O[Si](C)(C)C	3123.5	Semi standard non polar	33892256
Phytosphingosine-1-P,1TMS,isomer #4	CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)N[Si](C)(C)C	3143.3	Semi standard non polar	33892256
Phytosphingosine-1-P,2TMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](N)COP(=O)(O)O	3089.5	Semi standard non polar	33892256
Phytosphingosine-1-P,2TMS,isomer #2	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](N)COP(=O)(O)O[Si](C)(C)C	3116.4	Semi standard non polar	33892256
Phytosphingosine-1-P,2TMS,isomer #3	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O)N[Si](C)(C)C	3145.6	Semi standard non polar	33892256
Phytosphingosine-1-P,2TMS,isomer #4	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](N)COP(=O)(O)O[Si](C)(C)C	3122.3	Semi standard non polar	33892256
Phytosphingosine-1-P,2TMS,isomer #5	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)N[Si](C)(C)C	3130.0	Semi standard non polar	33892256
Phytosphingosine-1-P,2TMS,isomer #6	CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@H](N)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3164.1	Semi standard non polar	33892256
Phytosphingosine-1-P,2TMS,isomer #7	CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C	3183.3	Semi standard non polar	33892256
Phytosphingosine-1-P,2TMS,isomer #8	CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	3260.2	Semi standard non polar	33892256
Phytosphingosine-1-P,3TMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](N)COP(=O)(O)O[Si](C)(C)C	3128.9	Semi standard non polar	33892256
Phytosphingosine-1-P,3TMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](N)COP(=O)(O)O[Si](C)(C)C	2945.9	Standard non polar	33892256
Phytosphingosine-1-P,3TMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](N)COP(=O)(O)O[Si](C)(C)C	4189.1	Standard polar	33892256
Phytosphingosine-1-P,3TMS,isomer #10	CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3280.9	Semi standard non polar	33892256
Phytosphingosine-1-P,3TMS,isomer #10	CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3157.3	Standard non polar	33892256
Phytosphingosine-1-P,3TMS,isomer #10	CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3954.2	Standard polar	33892256
Phytosphingosine-1-P,3TMS,isomer #2	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)N[Si](C)(C)C	3141.6	Semi standard non polar	33892256
Phytosphingosine-1-P,3TMS,isomer #2	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)N[Si](C)(C)C	3044.2	Standard non polar	33892256
Phytosphingosine-1-P,3TMS,isomer #2	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)N[Si](C)(C)C	4099.6	Standard polar	33892256
Phytosphingosine-1-P,3TMS,isomer #3	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](N)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3131.7	Semi standard non polar	33892256
Phytosphingosine-1-P,3TMS,isomer #3	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](N)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3021.4	Standard non polar	33892256
Phytosphingosine-1-P,3TMS,isomer #3	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](N)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4067.7	Standard polar	33892256
Phytosphingosine-1-P,3TMS,isomer #4	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C	3184.8	Semi standard non polar	33892256
Phytosphingosine-1-P,3TMS,isomer #4	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C	3077.6	Standard non polar	33892256
Phytosphingosine-1-P,3TMS,isomer #4	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C	3850.3	Standard polar	33892256
Phytosphingosine-1-P,3TMS,isomer #5	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	3260.1	Semi standard non polar	33892256
Phytosphingosine-1-P,3TMS,isomer #5	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	3150.8	Standard non polar	33892256
Phytosphingosine-1-P,3TMS,isomer #5	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	4207.2	Standard polar	33892256
Phytosphingosine-1-P,3TMS,isomer #6	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](N)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3146.6	Semi standard non polar	33892256
Phytosphingosine-1-P,3TMS,isomer #6	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](N)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3006.5	Standard non polar	33892256
Phytosphingosine-1-P,3TMS,isomer #6	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](N)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3943.7	Standard polar	33892256
Phytosphingosine-1-P,3TMS,isomer #7	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C	3171.6	Semi standard non polar	33892256
Phytosphingosine-1-P,3TMS,isomer #7	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C	3075.6	Standard non polar	33892256
Phytosphingosine-1-P,3TMS,isomer #7	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C	3804.4	Standard polar	33892256
Phytosphingosine-1-P,3TMS,isomer #8	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	3268.0	Semi standard non polar	33892256
Phytosphingosine-1-P,3TMS,isomer #8	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	3147.4	Standard non polar	33892256
Phytosphingosine-1-P,3TMS,isomer #8	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	4188.6	Standard polar	33892256
Phytosphingosine-1-P,3TMS,isomer #9	CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C	3204.1	Semi standard non polar	33892256
Phytosphingosine-1-P,3TMS,isomer #9	CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C	3115.8	Standard non polar	33892256
Phytosphingosine-1-P,3TMS,isomer #9	CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C	3640.1	Standard polar	33892256
Phytosphingosine-1-P,4TMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](N)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3138.3	Semi standard non polar	33892256
Phytosphingosine-1-P,4TMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](N)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2944.3	Standard non polar	33892256
Phytosphingosine-1-P,4TMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](N)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3809.4	Standard polar	33892256
Phytosphingosine-1-P,4TMS,isomer #2	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C	3175.7	Semi standard non polar	33892256
Phytosphingosine-1-P,4TMS,isomer #2	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C	3024.0	Standard non polar	33892256
Phytosphingosine-1-P,4TMS,isomer #2	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C	3570.7	Standard polar	33892256
Phytosphingosine-1-P,4TMS,isomer #3	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	3295.1	Semi standard non polar	33892256
Phytosphingosine-1-P,4TMS,isomer #3	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	3101.5	Standard non polar	33892256
Phytosphingosine-1-P,4TMS,isomer #3	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	3867.1	Standard polar	33892256
Phytosphingosine-1-P,4TMS,isomer #4	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C	3199.7	Semi standard non polar	33892256
Phytosphingosine-1-P,4TMS,isomer #4	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C	3099.1	Standard non polar	33892256
Phytosphingosine-1-P,4TMS,isomer #4	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C	3427.7	Standard polar	33892256
Phytosphingosine-1-P,4TMS,isomer #5	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3301.9	Semi standard non polar	33892256
Phytosphingosine-1-P,4TMS,isomer #5	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3142.0	Standard non polar	33892256
Phytosphingosine-1-P,4TMS,isomer #5	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3677.6	Standard polar	33892256
Phytosphingosine-1-P,4TMS,isomer #6	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C	3181.9	Semi standard non polar	33892256
Phytosphingosine-1-P,4TMS,isomer #6	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C	3098.2	Standard non polar	33892256
Phytosphingosine-1-P,4TMS,isomer #6	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C	3376.3	Standard polar	33892256
Phytosphingosine-1-P,4TMS,isomer #7	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3306.1	Semi standard non polar	33892256
Phytosphingosine-1-P,4TMS,isomer #7	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3140.1	Standard non polar	33892256
Phytosphingosine-1-P,4TMS,isomer #7	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3659.0	Standard polar	33892256
Phytosphingosine-1-P,4TMS,isomer #8	CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3298.8	Semi standard non polar	33892256
Phytosphingosine-1-P,4TMS,isomer #8	CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3185.2	Standard non polar	33892256
Phytosphingosine-1-P,4TMS,isomer #8	CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3528.8	Standard polar	33892256
Phytosphingosine-1-P,5TMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C	3174.5	Semi standard non polar	33892256
Phytosphingosine-1-P,5TMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C	3041.3	Standard non polar	33892256
Phytosphingosine-1-P,5TMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C	3199.9	Standard polar	33892256
Phytosphingosine-1-P,5TMS,isomer #2	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3343.3	Semi standard non polar	33892256
Phytosphingosine-1-P,5TMS,isomer #2	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3093.5	Standard non polar	33892256
Phytosphingosine-1-P,5TMS,isomer #2	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3431.4	Standard polar	33892256
Phytosphingosine-1-P,5TMS,isomer #3	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3336.6	Semi standard non polar	33892256
Phytosphingosine-1-P,5TMS,isomer #3	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3155.2	Standard non polar	33892256
Phytosphingosine-1-P,5TMS,isomer #3	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3314.6	Standard polar	33892256
Phytosphingosine-1-P,5TMS,isomer #4	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3339.3	Semi standard non polar	33892256
Phytosphingosine-1-P,5TMS,isomer #4	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3152.3	Standard non polar	33892256
Phytosphingosine-1-P,5TMS,isomer #4	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3288.3	Standard polar	33892256
Phytosphingosine-1-P,6TMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3369.2	Semi standard non polar	33892256
Phytosphingosine-1-P,6TMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3123.0	Standard non polar	33892256
Phytosphingosine-1-P,6TMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3152.0	Standard polar	33892256
Phytosphingosine-1-P,1TBDMS,isomer #1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](N)COP(=O)(O)O	3305.7	Semi standard non polar	33892256
Phytosphingosine-1-P,1TBDMS,isomer #2	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](N)COP(=O)(O)O	3311.0	Semi standard non polar	33892256
Phytosphingosine-1-P,1TBDMS,isomer #3	CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@H](N)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3358.4	Semi standard non polar	33892256
Phytosphingosine-1-P,1TBDMS,isomer #4	CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)N[Si](C)(C)C(C)(C)C	3389.2	Semi standard non polar	33892256
Phytosphingosine-1-P,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)COP(=O)(O)O	3518.4	Semi standard non polar	33892256
Phytosphingosine-1-P,2TBDMS,isomer #2	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](N)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3578.5	Semi standard non polar	33892256
Phytosphingosine-1-P,2TBDMS,isomer #3	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O)N[Si](C)(C)C(C)(C)C	3565.0	Semi standard non polar	33892256
Phytosphingosine-1-P,2TBDMS,isomer #4	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](N)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3576.2	Semi standard non polar	33892256
Phytosphingosine-1-P,2TBDMS,isomer #5	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O)N[Si](C)(C)C(C)(C)C	3559.3	Semi standard non polar	33892256
Phytosphingosine-1-P,2TBDMS,isomer #6	CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@H](N)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3609.2	Semi standard non polar	33892256
Phytosphingosine-1-P,2TBDMS,isomer #7	CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3658.9	Semi standard non polar	33892256
Phytosphingosine-1-P,2TBDMS,isomer #8	CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3721.6	Semi standard non polar	33892256
Phytosphingosine-1-P,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)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3769.5	Semi standard non polar	33892256
Phytosphingosine-1-P,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)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3422.1	Standard non polar	33892256
Phytosphingosine-1-P,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)COP(=O)(O)O[Si](C)(C)C(C)(C)C	4178.5	Standard polar	33892256
Phytosphingosine-1-P,3TBDMS,isomer #10	CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3994.1	Semi standard non polar	33892256
Phytosphingosine-1-P,3TBDMS,isomer #10	CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3611.1	Standard non polar	33892256
Phytosphingosine-1-P,3TBDMS,isomer #10	CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4035.3	Standard polar	33892256
Phytosphingosine-1-P,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](COP(=O)(O)O)N[Si](C)(C)C(C)(C)C	3760.0	Semi standard non polar	33892256
Phytosphingosine-1-P,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](COP(=O)(O)O)N[Si](C)(C)C(C)(C)C	3529.3	Standard non polar	33892256
Phytosphingosine-1-P,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](COP(=O)(O)O)N[Si](C)(C)C(C)(C)C	4128.3	Standard polar	33892256
Phytosphingosine-1-P,3TBDMS,isomer #3	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](N)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3799.3	Semi standard non polar	33892256
Phytosphingosine-1-P,3TBDMS,isomer #3	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](N)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3456.0	Standard non polar	33892256
Phytosphingosine-1-P,3TBDMS,isomer #3	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](N)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4119.4	Standard polar	33892256
Phytosphingosine-1-P,3TBDMS,isomer #4	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3841.6	Semi standard non polar	33892256
Phytosphingosine-1-P,3TBDMS,isomer #4	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3540.9	Standard non polar	33892256
Phytosphingosine-1-P,3TBDMS,isomer #4	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3957.7	Standard polar	33892256
Phytosphingosine-1-P,3TBDMS,isomer #5	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3967.1	Semi standard non polar	33892256
Phytosphingosine-1-P,3TBDMS,isomer #5	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3625.4	Standard non polar	33892256
Phytosphingosine-1-P,3TBDMS,isomer #5	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4199.8	Standard polar	33892256
Phytosphingosine-1-P,3TBDMS,isomer #6	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](N)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3803.5	Semi standard non polar	33892256
Phytosphingosine-1-P,3TBDMS,isomer #6	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](N)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3435.3	Standard non polar	33892256
Phytosphingosine-1-P,3TBDMS,isomer #6	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](N)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4003.6	Standard polar	33892256
Phytosphingosine-1-P,3TBDMS,isomer #7	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3836.5	Semi standard non polar	33892256
Phytosphingosine-1-P,3TBDMS,isomer #7	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3547.6	Standard non polar	33892256
Phytosphingosine-1-P,3TBDMS,isomer #7	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3921.0	Standard polar	33892256
Phytosphingosine-1-P,3TBDMS,isomer #8	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3955.9	Semi standard non polar	33892256
Phytosphingosine-1-P,3TBDMS,isomer #8	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3620.7	Standard non polar	33892256
Phytosphingosine-1-P,3TBDMS,isomer #8	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4185.4	Standard polar	33892256
Phytosphingosine-1-P,3TBDMS,isomer #9	CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3885.5	Semi standard non polar	33892256
Phytosphingosine-1-P,3TBDMS,isomer #9	CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3543.5	Standard non polar	33892256
Phytosphingosine-1-P,3TBDMS,isomer #9	CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3835.4	Standard polar	33892256
Phytosphingosine-1-P,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](N)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4009.5	Semi standard non polar	33892256
Phytosphingosine-1-P,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](N)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3521.1	Standard non polar	33892256
Phytosphingosine-1-P,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](N)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3922.7	Standard polar	33892256
Phytosphingosine-1-P,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](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4012.9	Semi standard non polar	33892256
Phytosphingosine-1-P,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](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3630.2	Standard non polar	33892256
Phytosphingosine-1-P,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](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3761.6	Standard polar	33892256
Phytosphingosine-1-P,4TBDMS,isomer #3	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4187.7	Semi standard non polar	33892256
Phytosphingosine-1-P,4TBDMS,isomer #3	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3703.4	Standard non polar	33892256
Phytosphingosine-1-P,4TBDMS,isomer #3	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3946.4	Standard polar	33892256
Phytosphingosine-1-P,4TBDMS,isomer #4	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4055.9	Semi standard non polar	33892256
Phytosphingosine-1-P,4TBDMS,isomer #4	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3635.3	Standard non polar	33892256
Phytosphingosine-1-P,4TBDMS,isomer #4	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3691.1	Standard polar	33892256
Phytosphingosine-1-P,4TBDMS,isomer #5	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4209.9	Semi standard non polar	33892256
Phytosphingosine-1-P,4TBDMS,isomer #5	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3730.1	Standard non polar	33892256
Phytosphingosine-1-P,4TBDMS,isomer #5	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3824.7	Standard polar	33892256
Phytosphingosine-1-P,4TBDMS,isomer #6	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4057.0	Semi standard non polar	33892256
Phytosphingosine-1-P,4TBDMS,isomer #6	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3644.9	Standard non polar	33892256
Phytosphingosine-1-P,4TBDMS,isomer #6	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3655.5	Standard polar	33892256
Phytosphingosine-1-P,4TBDMS,isomer #7	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4197.1	Semi standard non polar	33892256
Phytosphingosine-1-P,4TBDMS,isomer #7	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3727.8	Standard non polar	33892256
Phytosphingosine-1-P,4TBDMS,isomer #7	CCCCCCCCCCCCCC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3812.7	Standard polar	33892256
Phytosphingosine-1-P,4TBDMS,isomer #8	CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4249.8	Semi standard non polar	33892256
Phytosphingosine-1-P,4TBDMS,isomer #8	CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3740.5	Standard non polar	33892256
Phytosphingosine-1-P,4TBDMS,isomer #8	CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3746.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phytosphingosine-1-P GC-MS (2 TMS) - 70eV, Positive	splash10-01x0-2092000000-acc2f44cfa57dcd01b4c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytosphingosine-1-P GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytosphingosine-1-P 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-1-P 20V, Positive-QTOF	splash10-0udi-3009000000-8ebf59b673714024fe3b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phytosphingosine-1-P 20V, Positive-QTOF	splash10-0udi-3009000000-dfaf95a262f32fa73ae1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phytosphingosine-1-P 20V, Positive-QTOF	splash10-0udi-3009000000-b13c4300bd43cd6fe24d	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosphingosine-1-P 10V, Positive-QTOF	splash10-0udj-1109000000-ebc5dcf7ae08ad6f242e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosphingosine-1-P 20V, Positive-QTOF	splash10-0f8c-6946000000-14b7651216a15069c22f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosphingosine-1-P 40V, Positive-QTOF	splash10-052f-9100000000-793ba73f397ca7b12ee1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosphingosine-1-P 10V, Negative-QTOF	splash10-0002-1009000000-6a89f2941d4431cc984a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosphingosine-1-P 20V, Negative-QTOF	splash10-004j-9000000000-eed425d6e97a9cbe3c39	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosphingosine-1-P 40V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031118

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

PHTYOSPHINGOSINE-1-P

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481399

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Only showing the first 10 proteins. There are 41 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. 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

9. 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

Enzyme Details

10. Epididymal secretory protein E1

General function:: Involved in cholesterol binding
Specific function:: May be involved in the regulation of the lipid composition of sperm membranes during the maturation in the epididymis
Gene Name:: NPC2
Uniprot ID:: P61916
Molecular weight:: 16570.1

Only showing the first 10 proteins. There are 41 proteins in total.

Show all enzymes and transporters

Showing metabocard for Phytosphingosine-1-P (HMDB0012280)

MOL for HMDB0012280 (Phytosphingosine-1-P)

3D MOL for HMDB0012280 (Phytosphingosine-1-P)

3D SDF for HMDB0012280 (Phytosphingosine-1-P)

3D-SDF for HMDB0012280 (Phytosphingosine-1-P)

PDB for HMDB0012280 (Phytosphingosine-1-P)

3D PDB for HMDB0012280 (Phytosphingosine-1-P)

SMILES for HMDB0012280 (Phytosphingosine-1-P)

INCHI for HMDB0012280 (Phytosphingosine-1-P)

Structure for HMDB0012280 (Phytosphingosine-1-P)

3D Structure for HMDB0012280 (Phytosphingosine-1-P)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes