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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2013-05-06 17:38:01 UTC

Update Date

2021-09-14 15:29:55 UTC

HMDB ID

HMDB0060061

Secondary Accession Numbers

HMDB60061

Metabolite Identification

Common Name

Sphingosine 1-phosphate (d16:1-P)

Description

Sphingosine 1-phosphate (d16:1-P), also known as C16 sphingosine-1-phosphate, belongs to the class of organic compounds known as phosphoethanolamines. Phosphoethanolamines are compounds containing a phosphate linked to the second carbon of an ethanolamine. Sphingolipids at large form a class of lipids characterized by a particular aliphatic aminoalcohol, which is sphingosine. Sphingosine 1-phosphate (d16:1-P) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Sphingosine-1-phosphate is a signaling sphingolipid. Sphingosine 1-phosphate (d16:1-P) is a Sphingosine-1-phosphate. It is also referred to as a bioactive lipid mediator.

Structure

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

HMDB0060061
     RDKit          3D
Sphingosine 1-phosphate (d16:1-P)
 57 56  0  0  0  0  0  0  0  0999 V2000
   -6.6848    2.7173    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6816    1.8630   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6913    0.3625   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4583   -0.1584    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3294   -1.5746   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126   -2.2764    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997   -1.4126    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954   -2.1472    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4252   -1.2635    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456   -0.0313    0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628    0.7866    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738   -0.0605    0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052   -0.3536   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492   -1.1827    0.1852 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8323   -2.3972   -0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0545   -0.3209   -0.3137 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8327    0.9478    0.6338 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585   -0.3286   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7427    0.9682   -0.9438 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6585    2.1100   -0.2325 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.6912    3.4272   -0.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0478    1.8738    1.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9839    2.5565   -1.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8782    3.7916    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4138    2.4336    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6574    2.7996    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6581    2.0704   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4016    2.1807   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8690   -0.1895   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5743    0.0480    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6385    0.4807    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6615   -0.1141    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702   -2.1463    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821   -1.4434   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9176   -3.1960   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0324   -2.5938    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836   -1.1773   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955   -0.4956    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363   -3.0068   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414   -2.5530    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753   -1.8546    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732   -0.8665   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320    0.5370    0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765   -0.3244    2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    1.6653    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658    1.0999   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717   -0.3864    1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640    0.0403   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731   -1.2647    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528   -2.8001   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7241    0.1489   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    0.4451    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106    1.2341    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0835   -0.4408    0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9150   -1.0159   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0748    0.9340    1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6481    1.8546   -1.0932 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  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  1
 15 50  1  0
 16 51  1  6
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 22 56  1  0
 23 57  1  0
M  END

860536.cdx
  Mrv0541 05061314472D          

 25 24  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
  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  2  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
M  END
> <DATABASE_ID>
HMDB0060061

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H34NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)15(17)14-22-23(19,20)21/h12-13,15-16,18H,2-11,14,17H2,1H3,(H2,19,20,21)/b13-12+/t15-,16+/m0/s1

> <INCHI_KEY>
IQHNJQKWEMCXAD-YYZTVXDQSA-N

> <FORMULA>
C16H34NO5P

> <MOLECULAR_WEIGHT>
351.4186

> <EXACT_MASS>
351.217459715

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.44516715634383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2S,3R,4E)-2-amino-3-hydroxyhexadec-4-en-1-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.541720390991421

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.536955220016789

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5101480725523198

> <JCHEM_PKA_STRONGEST_BASIC>
9.696799178860074

> <JCHEM_POLAR_SURFACE_AREA>
113.01

> <JCHEM_REFRACTIVITY>
93.56289999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4E)-2-amino-3-hydroxyhexadec-4-en-1-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060061
     RDKit          3D
Sphingosine 1-phosphate (d16:1-P)
 57 56  0  0  0  0  0  0  0  0999 V2000
   -6.6848    2.7173    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6816    1.8630   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6913    0.3625   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4583   -0.1584    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3294   -1.5746   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126   -2.2764    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997   -1.4126    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954   -2.1472    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4252   -1.2635    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456   -0.0313    0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628    0.7866    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738   -0.0605    0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052   -0.3536   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492   -1.1827    0.1852 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8323   -2.3972   -0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0545   -0.3209   -0.3137 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8327    0.9478    0.6338 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585   -0.3286   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7427    0.9682   -0.9438 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6585    2.1100   -0.2325 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.6912    3.4272   -0.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0478    1.8738    1.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9839    2.5565   -1.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8782    3.7916    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4138    2.4336    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6574    2.7996    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6581    2.0704   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4016    2.1807   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8690   -0.1895   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5743    0.0480    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6385    0.4807    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6615   -0.1141    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702   -2.1463    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821   -1.4434   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9176   -3.1960   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0324   -2.5938    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836   -1.1773   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955   -0.4956    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363   -3.0068   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414   -2.5530    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753   -1.8546    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732   -0.8665   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320    0.5370    0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765   -0.3244    2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    1.6653    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658    1.0999   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717   -0.3864    1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640    0.0403   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731   -1.2647    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528   -2.8001   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7241    0.1489   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    0.4451    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106    1.2341    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0835   -0.4408    0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9150   -1.0159   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0748    0.9340    1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6481    1.8546   -1.0932 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  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  1
 15 50  1  0
 16 51  1  6
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 22 56  1  0
 23 57  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
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   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                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0060061
HETATM    1  C1  UNL     1      -6.685   2.717   0.594  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.682   1.863  -0.568  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.691   0.362  -0.380  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.458  -0.158   0.375  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.329  -1.575  -0.106  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.113  -2.276   0.364  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.900  -1.413   0.008  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.595  -2.147   0.276  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.425  -1.264   0.010  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.446  -0.031   0.898  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.763   0.787   0.632  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.974  -0.060   0.895  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.805  -0.354  -0.042  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.049  -1.183   0.185  1.00  0.00           C  
HETATM   15  O1  UNL     1       3.832  -2.397  -0.394  1.00  0.00           O  
HETATM   16  C15 UNL     1       5.055  -0.321  -0.314  1.00  0.00           C  
HETATM   17  N1  UNL     1       4.833   0.948   0.634  1.00  0.00           N  
HETATM   18  C16 UNL     1       6.559  -0.329  -0.294  1.00  0.00           C  
HETATM   19  O2  UNL     1       6.743   0.968  -0.944  1.00  0.00           O  
HETATM   20  P1  UNL     1       7.658   2.110  -0.233  1.00  0.00           P  
HETATM   21  O3  UNL     1       6.691   3.427  -0.203  1.00  0.00           O  
HETATM   22  O4  UNL     1       8.048   1.874   1.393  1.00  0.00           O  
HETATM   23  O5  UNL     1       8.984   2.557  -1.106  1.00  0.00           O  
HETATM   24  H1  UNL     1      -6.878   3.792   0.278  1.00  0.00           H  
HETATM   25  H2  UNL     1      -7.414   2.434   1.373  1.00  0.00           H  
HETATM   26  H3  UNL     1      -5.657   2.800   1.108  1.00  0.00           H  
HETATM   27  H4  UNL     1      -5.658   2.070  -1.133  1.00  0.00           H  
HETATM   28  H5  UNL     1      -7.402   2.181  -1.406  1.00  0.00           H  
HETATM   29  H6  UNL     1      -6.869  -0.189  -1.297  1.00  0.00           H  
HETATM   30  H7  UNL     1      -7.574   0.048   0.325  1.00  0.00           H  
HETATM   31  H8  UNL     1      -4.639   0.481   0.163  1.00  0.00           H  
HETATM   32  H9  UNL     1      -5.661  -0.114   1.458  1.00  0.00           H  
HETATM   33  H10 UNL     1      -6.270  -2.146   0.026  1.00  0.00           H  
HETATM   34  H11 UNL     1      -5.182  -1.443  -1.262  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.918  -3.196  -0.310  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.032  -2.594   1.369  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.984  -1.177  -1.061  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.895  -0.496   0.638  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.536  -3.007  -0.476  1.00  0.00           H  
HETATM   40  H17 UNL     1      -1.541  -2.553   1.268  1.00  0.00           H  
HETATM   41  H18 UNL     1       0.475  -1.855   0.207  1.00  0.00           H  
HETATM   42  H19 UNL     1      -0.473  -0.867  -1.045  1.00  0.00           H  
HETATM   43  H20 UNL     1      -1.332   0.537   0.826  1.00  0.00           H  
HETATM   44  H21 UNL     1      -0.376  -0.324   2.004  1.00  0.00           H  
HETATM   45  H22 UNL     1       0.727   1.665   1.287  1.00  0.00           H  
HETATM   46  H23 UNL     1       0.766   1.100  -0.455  1.00  0.00           H  
HETATM   47  H24 UNL     1       2.072  -0.386   1.932  1.00  0.00           H  
HETATM   48  H25 UNL     1       2.664   0.040  -1.039  1.00  0.00           H  
HETATM   49  H26 UNL     1       4.073  -1.265   1.321  1.00  0.00           H  
HETATM   50  H27 UNL     1       4.653  -2.800  -0.776  1.00  0.00           H  
HETATM   51  H28 UNL     1       4.724   0.149  -1.290  1.00  0.00           H  
HETATM   52  H29 UNL     1       4.838   0.445   1.590  1.00  0.00           H  
HETATM   53  H30 UNL     1       3.911   1.234   0.402  1.00  0.00           H  
HETATM   54  H31 UNL     1       7.084  -0.441   0.615  1.00  0.00           H  
HETATM   55  H32 UNL     1       6.915  -1.016  -1.071  1.00  0.00           H  
HETATM   56  H33 UNL     1       8.075   0.934   1.622  1.00  0.00           H  
HETATM   57  H34 UNL     1       9.648   1.855  -1.093  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   45   46
CONECT   12   13   13   47
CONECT   13   14   48
CONECT   14   15   16   49
CONECT   15   50
CONECT   16   17   18   51
CONECT   17   52   53
CONECT   18   19   54   55
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   22   56
CONECT   23   57
END

HMDB0060061
     RDKit          3D
Sphingosine 1-phosphate (d16:1-P)
 57 56  0  0  0  0  0  0  0  0999 V2000
   -6.6848    2.7173    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6816    1.8630   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6913    0.3625   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4583   -0.1584    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3294   -1.5746   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126   -2.2764    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997   -1.4126    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954   -2.1472    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4252   -1.2635    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456   -0.0313    0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628    0.7866    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738   -0.0605    0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052   -0.3536   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492   -1.1827    0.1852 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8323   -2.3972   -0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0545   -0.3209   -0.3137 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8327    0.9478    0.6338 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585   -0.3286   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7427    0.9682   -0.9438 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6585    2.1100   -0.2325 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.6912    3.4272   -0.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0478    1.8738    1.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9839    2.5565   -1.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8782    3.7916    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4138    2.4336    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6574    2.7996    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6581    2.0704   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4016    2.1807   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8690   -0.1895   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5743    0.0480    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6385    0.4807    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6615   -0.1141    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702   -2.1463    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821   -1.4434   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9176   -3.1960   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0324   -2.5938    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836   -1.1773   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955   -0.4956    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363   -3.0068   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414   -2.5530    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753   -1.8546    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732   -0.8665   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320    0.5370    0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765   -0.3244    2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    1.6653    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658    1.0999   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717   -0.3864    1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640    0.0403   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731   -1.2647    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528   -2.8001   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7241    0.1489   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    0.4451    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106    1.2341    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0835   -0.4408    0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9150   -1.0159   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0748    0.9340    1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6481    1.8546   -1.0932 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  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  1
 15 50  1  0
 16 51  1  6
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 22 56  1  0
 23 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
C16 Sphingosine-1-phosphate	ChEBI
C16 Sphingosine-1-phosphoric acid	Generator
Sphingosine 1-phosphoric acid (D16:1-p)	Generator

Chemical Formula

C₁₆H₃₄NO₅P

Average Molecular Weight

351.4186

Monoisotopic Molecular Weight

351.217459715

IUPAC Name

{[(2S,3R,4E)-2-amino-3-hydroxyhexadec-4-en-1-yl]oxy}phosphonic acid

Traditional Name

[(2S,3R,4E)-2-amino-3-hydroxyhexadec-4-en-1-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

[H][C@](N)(COP(O)(O)=O)[C@]([H])(O)\C=C\CCCCCCCCCCC

InChI Identifier

InChI=1S/C16H34NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)15(17)14-22-23(19,20)21/h12-13,15-16,18H,2-11,14,17H2,1H3,(H2,19,20,21)/b13-12+/t15-,16+/m0/s1

InChI Key

IQHNJQKWEMCXAD-YYZTVXDQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphoethanolamines. Phosphoethanolamines are compounds containing a phosphate linked to the second carbon of an ethanolamine.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Phosphoethanolamines

Alternative Parents

Substituents

Phosphoethanolamine
Monoalkyl phosphate
Alkyl phosphate
Secondary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

sphingoid 1-phosphate (CHEBI:84505 )
Sphingoid base 1-phosphates (LMSP01050005 )

Ontology

Not Available

Non-excretory biofluid

Blood (PMID: 20671299)

Cellular substructure

Membrane (HMDB: HMDB0060061)

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	0.028 g/L	ALOGPS
logP	2.95	ALOGPS
logP	2.54	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	1.51	ChemAxon
pKa (Strongest Basic)	9.7	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	15	ChemAxon
Refractivity	93.56 m³·mol⁻¹	ChemAxon
Polarizability	39.45 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]+	190.332	31661259
DarkChem	[M-H]-	190.104	31661259
DeepCCS	[M+H]+	169.925	30932474
DeepCCS	[M-H]-	167.529	30932474
DeepCCS	[M-2H]-	201.323	30932474
DeepCCS	[M+Na]+	176.003	30932474
AllCCS	[M+H]+	191.5	32859911
AllCCS	[M+H-H2O]+	188.9	32859911
AllCCS	[M+NH4]+	193.9	32859911
AllCCS	[M+Na]+	194.6	32859911
AllCCS	[M-H]-	186.9	32859911
AllCCS	[M+Na-2H]-	188.4	32859911
AllCCS	[M+HCOO]-	190.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sphingosine 1-phosphate (d16:1-P)	[H][C@](N)(COP(O)(O)=O)[C@]([H])(O)\C=C\CCCCCCCCCCC	3324.4	Standard polar	33892256
Sphingosine 1-phosphate (d16:1-P)	[H][C@](N)(COP(O)(O)=O)[C@]([H])(O)\C=C\CCCCCCCCCCC	2500.2	Standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P)	[H][C@](N)(COP(O)(O)=O)[C@]([H])(O)\C=C\CCCCCCCCCCC	2823.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sphingosine 1-phosphate (d16:1-P),1TMS,isomer #1	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@@H](N)COP(=O)(O)O	2768.5	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),1TMS,isomer #2	CCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)O[Si](C)(C)C	2744.8	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),1TMS,isomer #3	CCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)N[Si](C)(C)C	2797.5	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),2TMS,isomer #1	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@@H](N)COP(=O)(O)O[Si](C)(C)C	2790.5	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),2TMS,isomer #1	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@@H](N)COP(=O)(O)O[Si](C)(C)C	2652.7	Standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),2TMS,isomer #1	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@@H](N)COP(=O)(O)O[Si](C)(C)C	3846.5	Standard polar	33892256
Sphingosine 1-phosphate (d16:1-P),2TMS,isomer #2	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O)N[Si](C)(C)C	2804.9	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),2TMS,isomer #2	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O)N[Si](C)(C)C	2711.6	Standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),2TMS,isomer #2	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O)N[Si](C)(C)C	3850.1	Standard polar	33892256
Sphingosine 1-phosphate (d16:1-P),2TMS,isomer #3	CCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2774.6	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),2TMS,isomer #3	CCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2735.1	Standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),2TMS,isomer #3	CCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3738.2	Standard polar	33892256
Sphingosine 1-phosphate (d16:1-P),2TMS,isomer #4	CCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C	2818.2	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),2TMS,isomer #4	CCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C	2760.1	Standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),2TMS,isomer #4	CCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C	3614.6	Standard polar	33892256
Sphingosine 1-phosphate (d16:1-P),2TMS,isomer #5	CCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	2927.6	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),2TMS,isomer #5	CCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	2831.1	Standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),2TMS,isomer #5	CCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	4003.0	Standard polar	33892256
Sphingosine 1-phosphate (d16:1-P),3TMS,isomer #1	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@@H](N)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2803.9	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),3TMS,isomer #1	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@@H](N)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2675.2	Standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),3TMS,isomer #1	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@@H](N)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3474.2	Standard polar	33892256
Sphingosine 1-phosphate (d16:1-P),3TMS,isomer #2	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C	2813.9	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),3TMS,isomer #2	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C	2735.9	Standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),3TMS,isomer #2	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C	3275.7	Standard polar	33892256
Sphingosine 1-phosphate (d16:1-P),3TMS,isomer #3	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	2947.2	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),3TMS,isomer #3	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	2817.9	Standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),3TMS,isomer #3	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	3601.6	Standard polar	33892256
Sphingosine 1-phosphate (d16:1-P),3TMS,isomer #4	CCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C	2827.5	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),3TMS,isomer #4	CCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C	2821.2	Standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),3TMS,isomer #4	CCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C	3203.8	Standard polar	33892256
Sphingosine 1-phosphate (d16:1-P),3TMS,isomer #5	CCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2935.4	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),3TMS,isomer #5	CCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2858.3	Standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),3TMS,isomer #5	CCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3460.6	Standard polar	33892256
Sphingosine 1-phosphate (d16:1-P),4TMS,isomer #1	CCCCCCCCCCC/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	2852.2	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),4TMS,isomer #1	CCCCCCCCCCC/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	2752.5	Standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),4TMS,isomer #1	CCCCCCCCCCC/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	2877.8	Standard polar	33892256
Sphingosine 1-phosphate (d16:1-P),4TMS,isomer #2	CCCCCCCCCCC/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	2956.1	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),4TMS,isomer #2	CCCCCCCCCCC/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	2821.0	Standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),4TMS,isomer #2	CCCCCCCCCCC/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	3121.2	Standard polar	33892256
Sphingosine 1-phosphate (d16:1-P),4TMS,isomer #3	CCCCCCCCCCC/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	2950.2	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),4TMS,isomer #3	CCCCCCCCCCC/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	2899.9	Standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),4TMS,isomer #3	CCCCCCCCCCC/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	3085.8	Standard polar	33892256
Sphingosine 1-phosphate (d16:1-P),5TMS,isomer #1	CCCCCCCCCCC/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	2993.6	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),5TMS,isomer #1	CCCCCCCCCCC/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	2840.6	Standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),5TMS,isomer #1	CCCCCCCCCCC/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	2792.2	Standard polar	33892256
Sphingosine 1-phosphate (d16:1-P),1TBDMS,isomer #1	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)COP(=O)(O)O	3016.1	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),1TBDMS,isomer #2	CCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2954.5	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),1TBDMS,isomer #3	CCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)N[Si](C)(C)C(C)(C)C	3014.9	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),2TBDMS,isomer #1	CCCCCCCCCCC/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	3218.1	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),2TBDMS,isomer #1	CCCCCCCCCCC/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	2988.9	Standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),2TBDMS,isomer #1	CCCCCCCCCCC/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	3903.6	Standard polar	33892256
Sphingosine 1-phosphate (d16:1-P),2TBDMS,isomer #2	CCCCCCCCCCC/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	3260.0	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),2TBDMS,isomer #2	CCCCCCCCCCC/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	3095.4	Standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),2TBDMS,isomer #2	CCCCCCCCCCC/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	3868.1	Standard polar	33892256
Sphingosine 1-phosphate (d16:1-P),2TBDMS,isomer #3	CCCCCCCCCCC/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	3197.7	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),2TBDMS,isomer #3	CCCCCCCCCCC/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	3063.3	Standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),2TBDMS,isomer #3	CCCCCCCCCCC/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	3838.4	Standard polar	33892256
Sphingosine 1-phosphate (d16:1-P),2TBDMS,isomer #4	CCCCCCCCCCC/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	3245.1	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),2TBDMS,isomer #4	CCCCCCCCCCC/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	3122.7	Standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),2TBDMS,isomer #4	CCCCCCCCCCC/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	3704.5	Standard polar	33892256
Sphingosine 1-phosphate (d16:1-P),2TBDMS,isomer #5	CCCCCCCCCCC/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	3368.3	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),2TBDMS,isomer #5	CCCCCCCCCCC/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	3219.2	Standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),2TBDMS,isomer #5	CCCCCCCCCCC/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	3990.5	Standard polar	33892256
Sphingosine 1-phosphate (d16:1-P),3TBDMS,isomer #1	CCCCCCCCCCC/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	3439.5	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),3TBDMS,isomer #1	CCCCCCCCCCC/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	3101.1	Standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),3TBDMS,isomer #1	CCCCCCCCCCC/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	3572.8	Standard polar	33892256
Sphingosine 1-phosphate (d16:1-P),3TBDMS,isomer #2	CCCCCCCCCCC/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	3489.3	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),3TBDMS,isomer #2	CCCCCCCCCCC/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	3225.3	Standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),3TBDMS,isomer #2	CCCCCCCCCCC/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	3417.5	Standard polar	33892256
Sphingosine 1-phosphate (d16:1-P),3TBDMS,isomer #3	CCCCCCCCCCC/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	3636.1	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),3TBDMS,isomer #3	CCCCCCCCCCC/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	3309.0	Standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),3TBDMS,isomer #3	CCCCCCCCCCC/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	3632.7	Standard polar	33892256
Sphingosine 1-phosphate (d16:1-P),3TBDMS,isomer #4	CCCCCCCCCCC/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	3475.6	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),3TBDMS,isomer #4	CCCCCCCCCCC/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	3257.5	Standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),3TBDMS,isomer #4	CCCCCCCCCCC/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	3400.9	Standard polar	33892256
Sphingosine 1-phosphate (d16:1-P),3TBDMS,isomer #5	CCCCCCCCCCC/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	3614.4	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),3TBDMS,isomer #5	CCCCCCCCCCC/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	3336.4	Standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),3TBDMS,isomer #5	CCCCCCCCCCC/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	3552.7	Standard polar	33892256
Sphingosine 1-phosphate (d16:1-P),4TBDMS,isomer #1	CCCCCCCCCCC/C=C/[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	3696.0	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),4TBDMS,isomer #1	CCCCCCCCCCC/C=C/[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	3334.8	Standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),4TBDMS,isomer #1	CCCCCCCCCCC/C=C/[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	3189.1	Standard polar	33892256
Sphingosine 1-phosphate (d16:1-P),4TBDMS,isomer #2	CCCCCCCCCCC/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)[Si](C)(C)C(C)(C)C	3849.3	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),4TBDMS,isomer #2	CCCCCCCCCCC/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)[Si](C)(C)C(C)(C)C	3434.7	Standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),4TBDMS,isomer #2	CCCCCCCCCCC/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)[Si](C)(C)C(C)(C)C	3325.3	Standard polar	33892256
Sphingosine 1-phosphate (d16:1-P),4TBDMS,isomer #3	CCCCCCCCCCC/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)[Si](C)(C)C(C)(C)C	3853.1	Semi standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),4TBDMS,isomer #3	CCCCCCCCCCC/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)[Si](C)(C)C(C)(C)C	3455.4	Standard non polar	33892256
Sphingosine 1-phosphate (d16:1-P),4TBDMS,isomer #3	CCCCCCCCCCC/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)[Si](C)(C)C(C)(C)C	3320.4	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 (d16:1-P) GC-MS (Non-derivatized) - 70eV, Positive	splash10-01pk-9421000000-d3bc1435f3a560dbf403	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sphingosine 1-phosphate (d16:1-P) GC-MS (1 TMS) - 70eV, Positive	splash10-0005-9621000000-93c394ec528439e14254	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sphingosine 1-phosphate (d16:1-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 (d16:1-P) 10V, Positive-QTOF	splash10-0uei-0195000000-588411bfae5e074359ee	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphingosine 1-phosphate (d16:1-P) 20V, Positive-QTOF	splash10-000i-1190000000-1d8e5dcd7730931f06f1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphingosine 1-phosphate (d16:1-P) 40V, Positive-QTOF	splash10-015c-7950000000-951d4b0411b2bc6ea375	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphingosine 1-phosphate (d16:1-P) 10V, Negative-QTOF	splash10-0ufs-8009000000-71b60be6b6970859d948	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphingosine 1-phosphate (d16:1-P) 20V, Negative-QTOF	splash10-004i-9000000000-2560cec996726cdaff15	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphingosine 1-phosphate (d16:1-P) 40V, Negative-QTOF	splash10-004i-9000000000-fb4b561293ba31a6e77b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphingosine 1-phosphate (d16:1-P) 10V, Positive-QTOF	splash10-0ue9-1059000000-172ebabe9b466baad2dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphingosine 1-phosphate (d16:1-P) 20V, Positive-QTOF	splash10-0f79-3491000000-681c01ce0ba73acb91e0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphingosine 1-phosphate (d16:1-P) 40V, Positive-QTOF	splash10-052r-9140000000-fe5f867320a22da754d6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphingosine 1-phosphate (d16:1-P) 10V, Negative-QTOF	splash10-0udi-1009000000-3fc6a65a035fca6e0e60	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphingosine 1-phosphate (d16:1-P) 20V, Negative-QTOF	splash10-004i-9000000000-e1f5b79920ef4f1ff109	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphingosine 1-phosphate (d16:1-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	0.0033 +/- 0.0012 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

52931110

PDB ID

Not Available

ChEBI ID

84505

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

Not Available

Showing metabocard for Sphingosine 1-phosphate (d16:1-P) (HMDB0060061)

MOL for HMDB0060061 (Sphingosine 1-phosphate (d16:1-P))

3D MOL for HMDB0060061 (Sphingosine 1-phosphate (d16:1-P))

3D SDF for HMDB0060061 (Sphingosine 1-phosphate (d16:1-P))

3D-SDF for HMDB0060061 (Sphingosine 1-phosphate (d16:1-P))

PDB for HMDB0060061 (Sphingosine 1-phosphate (d16:1-P))

3D PDB for HMDB0060061 (Sphingosine 1-phosphate (d16:1-P))

SMILES for HMDB0060061 (Sphingosine 1-phosphate (d16:1-P))

INCHI for HMDB0060061 (Sphingosine 1-phosphate (d16:1-P))

Structure for HMDB0060061 (Sphingosine 1-phosphate (d16:1-P))

3D Structure for HMDB0060061 (Sphingosine 1-phosphate (d16:1-P))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra