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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2013-05-06 17:38:02 UTC

Update Date

2021-09-14 15:29:55 UTC

HMDB ID

HMDB0060062

Secondary Accession Numbers

HMDB60062

Metabolite Identification

Common Name

Sphingosine 1-phosphate (d19:1-P)

Description

Sphingosine 1-phosphate (d19:1-P) 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. Sphingosine 1-phosphate (d19:1-P) is a very strong basic compound (based on its pKa).

Structure

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

860536.cdx
  Mrv0541 05061314462D          

 28 27  0  0  0  0            999 V2000
   -6.9757   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2612   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5468   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8323   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1178   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124   -1.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8999   -2.6886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3124   -3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999   -4.1175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124   -4.8320    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1093   -2.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -1.1772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -2.6886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -3.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374   -4.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -4.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124   -5.6570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6902   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4046   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1191   -1.9741    0.0000 C   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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  1  0  0  0
 14 20  1  6  0  0  0
 15 21  1  6  0  0  0
 15 22  1  1  0  0  0
 18 23  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0060062
     RDKit          3D
Sphingosine 1-phosphate (d19:1-P)
 68 67  0  0  0  0  0  0  0  0999 V2000
    9.2758   -0.5787    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8514   -0.3041   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4971   -1.1725   -1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0916   -0.9141   -1.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809   -1.1937   -0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698   -0.9380   -1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364    0.4716   -1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609    1.4815   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    1.2985    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    1.4131    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    1.2392    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159    1.3752    0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858    1.2230    1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255    1.3771    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5766    1.2458    1.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6471   -0.0596    2.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403   -1.3032    1.8292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7841   -2.3949    2.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9808   -1.4309    1.0042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2155   -1.2461    1.6944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8525   -0.8064   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8121   -1.3281   -1.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5693   -0.5428   -2.7305 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.8275   -1.5028   -3.8687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913    0.0133   -2.8818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6072    0.7982   -2.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7764   -1.1429   -0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2504   -1.1703    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8335    0.3689    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8156    0.7775   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1596   -0.3956    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5092   -2.2380   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2361   -1.0236   -2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    0.1367   -2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8921   -1.5488   -2.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1369   -2.2848   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2377   -0.6652    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   -1.1797   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787   -1.5963   -2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    0.7311   -2.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    0.5611   -2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    2.4876   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313    1.5290   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    0.3899    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    2.1681    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    2.4079   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892    0.6085   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342    0.2942    1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097    2.0563    1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461    0.5287   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058    2.3558    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042    2.0138    2.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077    0.2484    2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4361    0.6836    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4498    2.4406    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4865    2.0950    2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5197    1.4693    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5236   -0.0034    3.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7062   -0.1326    3.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643   -1.4801    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7342   -3.1872    2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9845   -2.6103    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5033   -2.0905    2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9978   -0.9925    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0725    0.2604   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8695   -1.0558   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9446    0.9489   -3.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0259    1.0158   -1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 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  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  6
 18 61  1  0
 19 62  1  6
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 25 67  1  0
 26 68  1  0
M  END

860536.cdx
  Mrv0541 05061314462D          

 28 27  0  0  0  0            999 V2000
   -6.9757   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2612   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5468   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8323   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1178   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124   -1.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8999   -2.6886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3124   -3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999   -4.1175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124   -4.8320    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1093   -2.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -1.1772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -2.6886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -3.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374   -4.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -4.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124   -5.6570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6902   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4046   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1191   -1.9741    0.0000 C   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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  1  0  0  0
 14 20  1  6  0  0  0
 15 21  1  6  0  0  0
 15 22  1  1  0  0  0
 18 23  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060062

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H42NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)18(20)17-25-26(22,23)24/h18-19,21H,2-17,20H2,1H3,(H2,22,23,24)/t18-,19+/m0/s1

> <INCHI_KEY>
WVBBZEILYLXGFN-RBUKOAKNSA-N

> <FORMULA>
C19H42NO5P

> <MOLECULAR_WEIGHT>
395.5142

> <EXACT_MASS>
395.280059971

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.106309436519396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
4.08143634999722

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.547963394199054

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.521138803039471

> <JCHEM_PKA_STRONGEST_BASIC>
9.750271000173171

> <JCHEM_POLAR_SURFACE_AREA>
113.01

> <JCHEM_REFRACTIVITY>
106.40329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R)-2-amino-3-hydroxynonadecyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060062
     RDKit          3D
Sphingosine 1-phosphate (d19:1-P)
 68 67  0  0  0  0  0  0  0  0999 V2000
    9.2758   -0.5787    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8514   -0.3041   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4971   -1.1725   -1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0916   -0.9141   -1.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809   -1.1937   -0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698   -0.9380   -1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364    0.4716   -1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609    1.4815   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    1.2985    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    1.4131    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    1.2392    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159    1.3752    0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858    1.2230    1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255    1.3771    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5766    1.2458    1.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6471   -0.0596    2.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403   -1.3032    1.8292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7841   -2.3949    2.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9808   -1.4309    1.0042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2155   -1.2461    1.6944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8525   -0.8064   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8121   -1.3281   -1.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5693   -0.5428   -2.7305 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.8275   -1.5028   -3.8687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913    0.0133   -2.8818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6072    0.7982   -2.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7764   -1.1429   -0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2504   -1.1703    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8335    0.3689    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8156    0.7775   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1596   -0.3956    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5092   -2.2380   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2361   -1.0236   -2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    0.1367   -2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8921   -1.5488   -2.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1369   -2.2848   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2377   -0.6652    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   -1.1797   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787   -1.5963   -2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    0.7311   -2.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    0.5611   -2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    2.4876   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313    1.5290   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    0.3899    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    2.1681    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    2.4079   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892    0.6085   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342    0.2942    1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097    2.0563    1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461    0.5287   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058    2.3558    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042    2.0138    2.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077    0.2484    2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4361    0.6836    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4498    2.4406    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4865    2.0950    2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5197    1.4693    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5236   -0.0034    3.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7062   -0.1326    3.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643   -1.4801    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7342   -3.1872    2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9845   -2.6103    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5033   -2.0905    2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9978   -0.9925    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0725    0.2604   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8695   -1.0558   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9446    0.9489   -3.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0259    1.0158   -1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 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  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  6
 18 61  1  0
 19 62  1  6
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 25 67  1  0
 26 68  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 860536.cdx                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -13.021  -2.915   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.688  -3.685   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.354  -2.915   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.020  -3.685   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.687  -2.915   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.353  -3.685   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.019  -2.915   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.686  -3.685   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.352  -2.915   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.018  -3.685   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.315  -2.915   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.649  -3.685   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.983  -2.915   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.316  -3.685   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.546  -5.019   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.316  -6.352   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.546  -7.686   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0       4.316  -9.020   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0       5.804  -4.084   0.000  0.00  0.00           O+0
HETATM   20  H   UNK     0       4.715  -2.197   0.000  0.00  0.00           H+0
HETATM   21  N   UNK     0       2.006  -5.019   0.000  0.00  0.00           N+0
HETATM   22  H   UNK     0       2.776  -6.352   0.000  0.00  0.00           H+0
HETATM   23  O   UNK     0       5.856  -9.020   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.776  -9.020   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.316 -10.560   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -14.355  -3.685   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -15.689  -2.915   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -17.022  -3.685   0.000  0.00  0.00           C+0
CONECT    1    2   26                                                       
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   19   20                                             
CONECT   15   14   16   21   22                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   23   24   25                                             
CONECT   19   14                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22   15                                                            
CONECT   23   18                                                            
CONECT   24   18                                                            
CONECT   25   18                                                            
CONECT   26    1   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

COMPND    HMDB0060062
HETATM    1  C1  UNL     1       9.276  -0.579   0.166  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.851  -0.304  -0.281  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.497  -1.172  -1.452  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.092  -0.914  -1.920  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.081  -1.194  -0.858  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.670  -0.938  -1.346  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.436   0.472  -1.780  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.661   1.481  -0.705  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.770   1.298   0.502  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.344   1.413   0.049  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.373   1.239   1.223  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.016   1.375   0.639  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.086   1.223   1.701  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.425   1.377   1.004  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.577   1.246   1.958  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.647  -0.060   2.661  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.740  -1.303   1.829  1.00  0.00           C  
HETATM   18  O1  UNL     1      -4.784  -2.395   2.797  1.00  0.00           O  
HETATM   19  C18 UNL     1      -5.981  -1.431   1.004  1.00  0.00           C  
HETATM   20  N1  UNL     1      -7.215  -1.246   1.694  1.00  0.00           N  
HETATM   21  C19 UNL     1      -5.852  -0.806  -0.334  1.00  0.00           C  
HETATM   22  O2  UNL     1      -6.812  -1.328  -1.241  1.00  0.00           O  
HETATM   23  P1  UNL     1      -6.569  -0.543  -2.730  1.00  0.00           P  
HETATM   24  O3  UNL     1      -6.828  -1.503  -3.869  1.00  0.00           O  
HETATM   25  O4  UNL     1      -4.991   0.013  -2.882  1.00  0.00           O  
HETATM   26  O5  UNL     1      -7.607   0.798  -2.864  1.00  0.00           O  
HETATM   27  H1  UNL     1       9.776  -1.143  -0.636  1.00  0.00           H  
HETATM   28  H2  UNL     1       9.250  -1.170   1.084  1.00  0.00           H  
HETATM   29  H3  UNL     1       9.833   0.369   0.343  1.00  0.00           H  
HETATM   30  H4  UNL     1       7.816   0.777  -0.580  1.00  0.00           H  
HETATM   31  H5  UNL     1       7.160  -0.396   0.580  1.00  0.00           H  
HETATM   32  H6  UNL     1       7.509  -2.238  -1.090  1.00  0.00           H  
HETATM   33  H7  UNL     1       8.236  -1.024  -2.257  1.00  0.00           H  
HETATM   34  H8  UNL     1       6.050   0.137  -2.275  1.00  0.00           H  
HETATM   35  H9  UNL     1       5.892  -1.549  -2.815  1.00  0.00           H  
HETATM   36  H10 UNL     1       5.137  -2.285  -0.622  1.00  0.00           H  
HETATM   37  H11 UNL     1       5.238  -0.665   0.090  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.987  -1.180  -0.514  1.00  0.00           H  
HETATM   39  H13 UNL     1       3.479  -1.596  -2.226  1.00  0.00           H  
HETATM   40  H14 UNL     1       4.136   0.731  -2.615  1.00  0.00           H  
HETATM   41  H15 UNL     1       2.421   0.561  -2.198  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.428   2.488  -1.143  1.00  0.00           H  
HETATM   43  H17 UNL     1       4.731   1.529  -0.420  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.986   0.390   1.063  1.00  0.00           H  
HETATM   45  H19 UNL     1       2.994   2.168   1.182  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.171   2.408  -0.401  1.00  0.00           H  
HETATM   47  H21 UNL     1       1.089   0.608  -0.661  1.00  0.00           H  
HETATM   48  H22 UNL     1       0.534   0.294   1.740  1.00  0.00           H  
HETATM   49  H23 UNL     1       0.610   2.056   1.937  1.00  0.00           H  
HETATM   50  H24 UNL     1      -1.146   0.529  -0.068  1.00  0.00           H  
HETATM   51  H25 UNL     1      -1.106   2.356   0.173  1.00  0.00           H  
HETATM   52  H26 UNL     1      -2.004   2.014   2.479  1.00  0.00           H  
HETATM   53  H27 UNL     1      -2.008   0.248   2.225  1.00  0.00           H  
HETATM   54  H28 UNL     1      -3.436   0.684   0.168  1.00  0.00           H  
HETATM   55  H29 UNL     1      -3.450   2.441   0.626  1.00  0.00           H  
HETATM   56  H30 UNL     1      -4.487   2.095   2.716  1.00  0.00           H  
HETATM   57  H31 UNL     1      -5.520   1.469   1.453  1.00  0.00           H  
HETATM   58  H32 UNL     1      -5.524  -0.003   3.380  1.00  0.00           H  
HETATM   59  H33 UNL     1      -3.706  -0.133   3.286  1.00  0.00           H  
HETATM   60  H34 UNL     1      -3.864  -1.480   1.197  1.00  0.00           H  
HETATM   61  H35 UNL     1      -4.734  -3.187   2.226  1.00  0.00           H  
HETATM   62  H36 UNL     1      -5.984  -2.610   0.789  1.00  0.00           H  
HETATM   63  H37 UNL     1      -7.503  -2.091   2.229  1.00  0.00           H  
HETATM   64  H38 UNL     1      -7.998  -0.992   1.056  1.00  0.00           H  
HETATM   65  H39 UNL     1      -6.073   0.260  -0.305  1.00  0.00           H  
HETATM   66  H40 UNL     1      -4.870  -1.056  -0.757  1.00  0.00           H  
HETATM   67  H41 UNL     1      -4.945   0.949  -3.204  1.00  0.00           H  
HETATM   68  H42 UNL     1      -8.026   1.016  -1.980  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   56   57
CONECT   16   17   58   59
CONECT   17   18   19   60
CONECT   18   61
CONECT   19   20   21   62
CONECT   20   63   64
CONECT   21   22   65   66
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   67
CONECT   26   68
END

HMDB0060062
     RDKit          3D
Sphingosine 1-phosphate (d19:1-P)
 68 67  0  0  0  0  0  0  0  0999 V2000
    9.2758   -0.5787    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8514   -0.3041   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4971   -1.1725   -1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0916   -0.9141   -1.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809   -1.1937   -0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698   -0.9380   -1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364    0.4716   -1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609    1.4815   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    1.2985    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    1.4131    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    1.2392    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159    1.3752    0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858    1.2230    1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255    1.3771    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5766    1.2458    1.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6471   -0.0596    2.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403   -1.3032    1.8292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7841   -2.3949    2.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9808   -1.4309    1.0042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2155   -1.2461    1.6944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8525   -0.8064   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8121   -1.3281   -1.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5693   -0.5428   -2.7305 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.8275   -1.5028   -3.8687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913    0.0133   -2.8818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6072    0.7982   -2.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7764   -1.1429   -0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2504   -1.1703    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8335    0.3689    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8156    0.7775   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1596   -0.3956    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5092   -2.2380   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2361   -1.0236   -2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    0.1367   -2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8921   -1.5488   -2.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1369   -2.2848   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2377   -0.6652    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   -1.1797   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787   -1.5963   -2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    0.7311   -2.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    0.5611   -2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    2.4876   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313    1.5290   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    0.3899    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    2.1681    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    2.4079   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892    0.6085   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342    0.2942    1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097    2.0563    1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461    0.5287   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058    2.3558    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042    2.0138    2.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077    0.2484    2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4361    0.6836    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4498    2.4406    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4865    2.0950    2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5197    1.4693    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5236   -0.0034    3.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7062   -0.1326    3.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643   -1.4801    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7342   -3.1872    2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9845   -2.6103    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5033   -2.0905    2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9978   -0.9925    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0725    0.2604   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8695   -1.0558   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9446    0.9489   -3.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0259    1.0158   -1.9805 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
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 22 23  1  0
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  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
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  9 45  1  0
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 14 55  1  0
 15 56  1  0
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 16 59  1  0
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 19 62  1  6
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 25 67  1  0
 26 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sphingosine 1-phosphoric acid (D19:1-p)	Generator
{[(2S,3R)-2-amino-3-hydroxynonadecyl]oxy}phosphonate	Generator

Chemical Formula

C₁₉H₄₂NO₅P

Average Molecular Weight

395.5142

Monoisotopic Molecular Weight

395.280059971

IUPAC Name

{[(2S,3R)-2-amino-3-hydroxynonadecyl]oxy}phosphonic acid

Traditional Name

[(2S,3R)-2-amino-3-hydroxynonadecyl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C19H42NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)18(20)17-25-26(22,23)24/h18-19,21H,2-17,20H2,1H3,(H2,22,23,24)/t18-,19+/m0/s1

InChI Key

WVBBZEILYLXGFN-RBUKOAKNSA-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
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
1,2-aminoalcohol
Secondary alcohol
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Primary aliphatic amine
Amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 20671299)

Cellular substructure

Membrane (HMDB: HMDB0060062)

Source

Exogenous

Exogenous (HMDB: HMDB0060062)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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	0.0035 g/L	ALOGPS
logP	4.25	ALOGPS
logP	4.08	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	1.52	ChemAxon
pKa (Strongest Basic)	9.75	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	113.01 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	106.4 m³·mol⁻¹	ChemAxon
Polarizability	47.11 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]+	200.889	31661259
DarkChem	[M-H]-	201.577	31661259
DeepCCS	[M+H]+	177.318	30932474
DeepCCS	[M-H]-	174.923	30932474
DeepCCS	[M-2H]-	208.515	30932474
DeepCCS	[M+Na]+	183.335	30932474
AllCCS	[M+H]+	208.2	32859911
AllCCS	[M+H-H2O]+	206.0	32859911
AllCCS	[M+NH4]+	210.3	32859911
AllCCS	[M+Na]+	210.9	32859911
AllCCS	[M-H]-	198.6	32859911
AllCCS	[M+Na-2H]-	200.3	32859911
AllCCS	[M+HCOO]-	202.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sphingosine 1-phosphate (d19:1-P)	[H][C@](N)(COP(O)(O)=O)[C@]([H])(O)CCCCCCCCCCCCCCCC	3488.7	Standard polar	33892256
Sphingosine 1-phosphate (d19:1-P)	[H][C@](N)(COP(O)(O)=O)[C@]([H])(O)CCCCCCCCCCCCCCCC	2857.9	Standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P)	[H][C@](N)(COP(O)(O)=O)[C@]([H])(O)CCCCCCCCCCCCCCCC	3191.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sphingosine 1-phosphate (d19:1-P),1TMS,isomer #1	CCCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](N)COP(=O)(O)O	3050.9	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),1TMS,isomer #2	CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O)O[Si](C)(C)C	3078.4	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),1TMS,isomer #3	CCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O)N[Si](C)(C)C	3101.8	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),2TMS,isomer #1	CCCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](N)COP(=O)(O)O[Si](C)(C)C	3089.0	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),2TMS,isomer #1	CCCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](N)COP(=O)(O)O[Si](C)(C)C	3005.2	Standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),2TMS,isomer #1	CCCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](N)COP(=O)(O)O[Si](C)(C)C	4273.9	Standard polar	33892256
Sphingosine 1-phosphate (d19:1-P),2TMS,isomer #2	CCCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O)N[Si](C)(C)C	3103.1	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),2TMS,isomer #2	CCCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O)N[Si](C)(C)C	3067.3	Standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),2TMS,isomer #2	CCCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O)N[Si](C)(C)C	4239.3	Standard polar	33892256
Sphingosine 1-phosphate (d19:1-P),2TMS,isomer #3	CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3099.4	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),2TMS,isomer #3	CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3044.3	Standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),2TMS,isomer #3	CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4114.5	Standard polar	33892256
Sphingosine 1-phosphate (d19:1-P),2TMS,isomer #4	CCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C	3145.7	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),2TMS,isomer #4	CCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C	3073.4	Standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),2TMS,isomer #4	CCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C	3897.8	Standard polar	33892256
Sphingosine 1-phosphate (d19:1-P),2TMS,isomer #5	CCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	3236.9	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),2TMS,isomer #5	CCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	3127.9	Standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),2TMS,isomer #5	CCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	4305.4	Standard polar	33892256
Sphingosine 1-phosphate (d19:1-P),3TMS,isomer #1	CCCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](N)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3123.3	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),3TMS,isomer #1	CCCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](N)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3036.2	Standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),3TMS,isomer #1	CCCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](N)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3874.3	Standard polar	33892256
Sphingosine 1-phosphate (d19:1-P),3TMS,isomer #2	CCCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C	3146.8	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),3TMS,isomer #2	CCCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C	3084.2	Standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),3TMS,isomer #2	CCCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C	3631.2	Standard polar	33892256
Sphingosine 1-phosphate (d19:1-P),3TMS,isomer #3	CCCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	3257.7	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),3TMS,isomer #3	CCCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	3155.6	Standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),3TMS,isomer #3	CCCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	3968.8	Standard polar	33892256
Sphingosine 1-phosphate (d19:1-P),3TMS,isomer #4	CCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C	3179.6	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),3TMS,isomer #4	CCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C	3134.0	Standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),3TMS,isomer #4	CCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C	3455.3	Standard polar	33892256
Sphingosine 1-phosphate (d19:1-P),3TMS,isomer #5	CCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3266.2	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),3TMS,isomer #5	CCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3165.8	Standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),3TMS,isomer #5	CCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3727.8	Standard polar	33892256
Sphingosine 1-phosphate (d19:1-P),4TMS,isomer #1	CCCCCCCCCCCCCCCC[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	3150.3	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),4TMS,isomer #1	CCCCCCCCCCCCCCCC[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	3093.0	Standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),4TMS,isomer #1	CCCCCCCCCCCCCCCC[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	3195.2	Standard polar	33892256
Sphingosine 1-phosphate (d19:1-P),4TMS,isomer #2	CCCCCCCCCCCCCCCC[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	3311.2	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),4TMS,isomer #2	CCCCCCCCCCCCCCCC[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	3144.9	Standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),4TMS,isomer #2	CCCCCCCCCCCCCCCC[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	3457.6	Standard polar	33892256
Sphingosine 1-phosphate (d19:1-P),4TMS,isomer #3	CCCCCCCCCCCCCCCC[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	3315.1	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),4TMS,isomer #3	CCCCCCCCCCCCCCCC[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	3192.3	Standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),4TMS,isomer #3	CCCCCCCCCCCCCCCC[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	3312.8	Standard polar	33892256
Sphingosine 1-phosphate (d19:1-P),5TMS,isomer #1	CCCCCCCCCCCCCCCC[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	3387.7	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),5TMS,isomer #1	CCCCCCCCCCCCCCCC[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	3153.0	Standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),5TMS,isomer #1	CCCCCCCCCCCCCCCC[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	3114.7	Standard polar	33892256
Sphingosine 1-phosphate (d19:1-P),1TBDMS,isomer #1	CCCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)COP(=O)(O)O	3313.1	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),1TBDMS,isomer #2	CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3310.2	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),1TBDMS,isomer #3	CCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O)N[Si](C)(C)C(C)(C)C	3348.3	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),2TBDMS,isomer #1	CCCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3559.0	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),2TBDMS,isomer #1	CCCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3330.7	Standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),2TBDMS,isomer #1	CCCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)COP(=O)(O)O[Si](C)(C)C(C)(C)C	4289.7	Standard polar	33892256
Sphingosine 1-phosphate (d19:1-P),2TBDMS,isomer #2	CCCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COP(=O)(O)O)N[Si](C)(C)C(C)(C)C	3566.4	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),2TBDMS,isomer #2	CCCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COP(=O)(O)O)N[Si](C)(C)C(C)(C)C	3424.5	Standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),2TBDMS,isomer #2	CCCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COP(=O)(O)O)N[Si](C)(C)C(C)(C)C	4218.5	Standard polar	33892256
Sphingosine 1-phosphate (d19:1-P),2TBDMS,isomer #3	CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3590.8	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),2TBDMS,isomer #3	CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3353.5	Standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),2TBDMS,isomer #3	CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4187.4	Standard polar	33892256
Sphingosine 1-phosphate (d19:1-P),2TBDMS,isomer #4	CCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3625.0	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),2TBDMS,isomer #4	CCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3403.4	Standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),2TBDMS,isomer #4	CCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3980.2	Standard polar	33892256
Sphingosine 1-phosphate (d19:1-P),2TBDMS,isomer #5	CCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3704.2	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),2TBDMS,isomer #5	CCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3484.8	Standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),2TBDMS,isomer #5	CCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4283.0	Standard polar	33892256
Sphingosine 1-phosphate (d19:1-P),3TBDMS,isomer #1	CCCCCCCCCCCCCCCC[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	3785.1	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),3TBDMS,isomer #1	CCCCCCCCCCCCCCCC[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	3432.1	Standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),3TBDMS,isomer #1	CCCCCCCCCCCCCCCC[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	3914.4	Standard polar	33892256
Sphingosine 1-phosphate (d19:1-P),3TBDMS,isomer #2	CCCCCCCCCCCCCCCC[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	3826.3	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),3TBDMS,isomer #2	CCCCCCCCCCCCCCCC[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	3542.6	Standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),3TBDMS,isomer #2	CCCCCCCCCCCCCCCC[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	3751.5	Standard polar	33892256
Sphingosine 1-phosphate (d19:1-P),3TBDMS,isomer #3	CCCCCCCCCCCCCCCC[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	3976.9	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),3TBDMS,isomer #3	CCCCCCCCCCCCCCCC[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	3609.2	Standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),3TBDMS,isomer #3	CCCCCCCCCCCCCCCC[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	3983.5	Standard polar	33892256
Sphingosine 1-phosphate (d19:1-P),3TBDMS,isomer #4	CCCCCCCCCCCCCCCC[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	3861.7	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),3TBDMS,isomer #4	CCCCCCCCCCCCCCCC[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	3547.0	Standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),3TBDMS,isomer #4	CCCCCCCCCCCCCCCC[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	3653.6	Standard polar	33892256
Sphingosine 1-phosphate (d19:1-P),3TBDMS,isomer #5	CCCCCCCCCCCCCCCC[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	3977.5	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),3TBDMS,isomer #5	CCCCCCCCCCCCCCCC[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	3606.2	Standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),3TBDMS,isomer #5	CCCCCCCCCCCCCCCC[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	3820.1	Standard polar	33892256
Sphingosine 1-phosphate (d19:1-P),4TBDMS,isomer #1	CCCCCCCCCCCCCCCC[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	4064.4	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),4TBDMS,isomer #1	CCCCCCCCCCCCCCCC[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	3625.5	Standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),4TBDMS,isomer #1	CCCCCCCCCCCCCCCC[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	3505.3	Standard polar	33892256
Sphingosine 1-phosphate (d19:1-P),4TBDMS,isomer #2	CCCCCCCCCCCCCCCC[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	4223.9	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),4TBDMS,isomer #2	CCCCCCCCCCCCCCCC[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	3711.1	Standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),4TBDMS,isomer #2	CCCCCCCCCCCCCCCC[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	3640.0	Standard polar	33892256
Sphingosine 1-phosphate (d19:1-P),4TBDMS,isomer #3	CCCCCCCCCCCCCCCC[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	4237.6	Semi standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),4TBDMS,isomer #3	CCCCCCCCCCCCCCCC[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	3734.9	Standard non polar	33892256
Sphingosine 1-phosphate (d19:1-P),4TBDMS,isomer #3	CCCCCCCCCCCCCCCC[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	3572.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sphingosine 1-phosphate (d19:1-P) GC-MS (1 TMS) - 70eV, Positive	splash10-0007-9812000000-1f2d59f4d150a4e296f9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sphingosine 1-phosphate (d19:1-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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphingosine 1-phosphate (d19:1-P) 10V, Positive-QTOF	splash10-0002-0089000000-345929898dafd94e7e91	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphingosine 1-phosphate (d19:1-P) 20V, Positive-QTOF	splash10-001j-2090000000-371c853d8b61eb8722f8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphingosine 1-phosphate (d19:1-P) 40V, Positive-QTOF	splash10-0a5c-9130000000-60a6176e123eff019a95	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphingosine 1-phosphate (d19:1-P) 10V, Negative-QTOF	splash10-0006-2009000000-5b54217ce20aa232c05b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphingosine 1-phosphate (d19:1-P) 20V, Negative-QTOF	splash10-004i-9001000000-a153ad7fce111dc53a6d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphingosine 1-phosphate (d19:1-P) 40V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.0045 +/- 0.0020 uM	Adult (>18 years old)	Both	Normal	20671299	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124202095

PDB ID

Not Available

ChEBI ID

89522

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.

Showing metabocard for Sphingosine 1-phosphate (d19:1-P) (HMDB0060062)

MOL for HMDB0060062 (Sphingosine 1-phosphate (d19:1-P))

3D MOL for HMDB0060062 (Sphingosine 1-phosphate (d19:1-P))

3D SDF for HMDB0060062 (Sphingosine 1-phosphate (d19:1-P))

3D-SDF for HMDB0060062 (Sphingosine 1-phosphate (d19:1-P))

PDB for HMDB0060062 (Sphingosine 1-phosphate (d19:1-P))

3D PDB for HMDB0060062 (Sphingosine 1-phosphate (d19:1-P))

SMILES for HMDB0060062 (Sphingosine 1-phosphate (d19:1-P))

INCHI for HMDB0060062 (Sphingosine 1-phosphate (d19:1-P))

Structure for HMDB0060062 (Sphingosine 1-phosphate (d19:1-P))

3D Structure for HMDB0060062 (Sphingosine 1-phosphate (d19:1-P))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra