Chemical Components in the PDB

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SPH : Summary

Code

SPH

One-letter code

X

Molecule name

SPHINGOSINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,3S,4Z)-2-aminooctadec-4-ene-1,3-diol
OpenEye OEToolkits 1.5.0 (2R,3S)-2-aminooctadec-4-ene-1,3-diol

Formula

C18 H37 N O2

Formal charge

0

Molecular weight

299.492 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OCC(N)C(O)\C=C/CCCCCCCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCCCCCCC=C[CH](O)[CH](N)CO
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCC=CC(C(CO)N)O
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCC\C=C/[C@H](O)[C@H](N)CO
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCC=C[C@@H]([C@@H](CO)N)O

IUPAC InChI

InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/t17-,18+/m1/s1

IUPAC InChI key

WWUZIQQURGPMPG-MSOLQXFVSA-N
SPH

wwPDB Information

Atom count

58 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned