Chemical Components in the PDB

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DR9 : Summary

Code

DR9

One-letter code

X

Molecule name

1-CIS-9-OCTADECANOYL-2-CIS-9-HEXADECANOYL PHOSPHATIDYL GLYCEROL

Synonyms

(2R)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(9E)-HEXADEC-9-ENOYLOXY]PROPYL (9E)-OCTADEC-9-ENOATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-3-{[(S)-{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-2-[(9Z)-hexadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate
OpenEye OEToolkits 1.5.0 [(2R)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxy-propyl] (Z)-octadec-9-enoate

Formula

C40 H75 O10 P

Formal charge

0

Molecular weight

746.991 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC(COP(=O)(OCC(O)CO)O)COC(=O)CCCCCCC\C=C/CCCCCCCC)CCCCCCC\C=C/CCCCCC
SMILES CACTVS 3.341 CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCCCCC=CCCCCCC
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCC
Canonical SMILES CACTVS 3.341 CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](CO)O)OC(=O)CCCCCCC\C=C/CCCCCC

IUPAC InChI

InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,37-38,41-42H,3-13,15,19-36H2,1-2H3,(H,45,46)/b16-14-,18-17-/t37-,38-/m1/s1

IUPAC InChI key

QGIXWNRQEFVVRM-CTDKCSBDSA-N
DR9

wwPDB Information

Atom count

126 (51 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-02-25

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned