Chemical Components in the PDB

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S1P : Summary

Code

S1P

One-letter code

X

Molecule name

(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate

Synonyms

sphingosine 1-phosphate

Systematic names

ProgramVersionName
ACDLabs 11.02 (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate
OpenEye OEToolkits 1.6.1 [(E,2S,3R)-2-azanyl-3-hydroxy-octadec-4-enyl] dihydrogen phosphate

Formula

C18 H38 N O5 P

Formal charge

0

Molecular weight

379.472 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=P(OCC(N)C(O)/C=C/CCCCCCCCCCCCC)(O)O
SMILES CACTVS 3.352 CCCCCCCCCCCCCC=C[CH](O)[CH](N)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.0 CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)N)O
Canonical SMILES CACTVS 3.352 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O

IUPAC InChI

InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1

IUPAC InChI key

DUYSYHSSBDVJSM-KRWOKUGFSA-N
S1P

wwPDB Information

Atom count

63 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-07-14

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned