Chemical Components in the PDB

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7P9 : Summary

Code

7P9

One-letter code

X

Molecule name

[(2R)-2-heptanoyloxy-3-phosphonooxy-propyl] nonanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-1-(heptanoyloxy)-3-(phosphonooxy)propan-2-yl nonanoate
OpenEye OEToolkits 1.9.2 [(2R)-1-heptanoyloxy-3-phosphonooxy-propan-2-yl] nonanoate

Formula

C19 H37 O8 P

Formal charge

0

Molecular weight

424.466 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC(COP(=O)(O)O)COC(=O)CCCCCC)CCCCCCCC
SMILES CACTVS 3.385 CCCCCCCCC(=O)O[CH](COC(=O)CCCCCC)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.9.2 CCCCCCCCC(=O)OC(COC(=O)CCCCCC)COP(=O)(O)O
Canonical SMILES CACTVS 3.385 CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)COP(=O)(O)O

IUPAC InChI

InChI=1S/C19H37O8P/c1-3-5-7-9-10-12-14-19(21)27-17(16-26-28(22,23)24)15-25-18(20)13-11-8-6-4-2/h17H,3-16H2,1-2H3,(H2,22,23,24)/t17-/m1/s1

IUPAC InChI key

XKPYMIOWFWFMRM-QGZVFWFLSA-N
7P9

wwPDB Information

Atom count

65 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-06

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned