Chemical Components in the PDB

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6PH : Summary

Code

6PH

One-letter code

X

Molecule name

(1R)-2-(phosphonooxy)-1-[(tridecanoyloxy)methyl]ethyl pentadecanoate

Synonyms

PHOSPHATIDIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R)-2-(phosphonooxy)-1-[(tridecanoyloxy)methyl]ethyl pentadecanoate
OpenEye OEToolkits 1.5.0 [(2R)-1-phosphonooxy-3-tridecanoyloxy-propan-2-yl] pentadecanoate

Formula

C31 H61 O8 P

Formal charge

0

Molecular weight

592.785 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(OCC(OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC)O
SMILES CACTVS 3.341 CCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCCC)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)O
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)(O)O

IUPAC InChI

InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31(33)39-29(28-38-40(34,35)36)27-37-30(32)25-23-21-19-17-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/t29-/m1/s1

IUPAC InChI key

UOOPRMYYAWVCCZ-GDLZYMKVSA-N
6PH

wwPDB Information

Atom count

101 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-04-30

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned