Chemical Components in the PDB

pdbe.org/chem
spacer

0O9 : Summary

Code

0O9

One-letter code

X

Molecule name

(2S)-2-methoxy-3-(octadecyloxy)propyl (1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl hydrogen (S)-phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-methoxy-3-(octadecyloxy)propyl (1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl hydrogen (S)-phosphate
OpenEye OEToolkits 1.7.6 [(2S)-2-methoxy-3-octadecoxy-propyl] [(1R,2R,3R,4S,6S)-6-(2-methylpropoxy)-2,3,4-tris(oxidanyl)cyclohexyl] hydrogen phosphate

Formula

C32 H65 O10 P

Formal charge

0

Molecular weight

640.826 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(OC1C(OCC(C)C)CC(O)C(O)C1O)OCC(OC)COCCCCCCCCCCCCCCCCCC
SMILES CACTVS 3.370 CCCCCCCCCCCCCCCCCCOC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)C[CH]1OCC(C)C)OC
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(CC(C(C1O)O)O)OCC(C)C)OC
Canonical SMILES CACTVS 3.370 CCCCCCCCCCCCCCCCCCOC[C@@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)C[C@@H]1OCC(C)C)OC
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)O[C@H]1[C@H](C[C@@H]([C@H]([C@H]1O)O)O)OCC(C)C)OC

IUPAC InChI

InChI=1S/C32H65O10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-39-24-27(38-4)25-41-43(36,37)42-32-29(40-23-26(2)3)22-28(33)30(34)31(32)35/h26-35H,5-25H2,1-4H3,(H,36,37)/t27-,28-,29-,30+,31+,32-/m0/s1

IUPAC InChI key

QABIGYPSJDBBMK-IRTCKRRLSA-N
0O9

wwPDB Information

Atom count

108 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-29

Last modified at

2012-10-26

Status

Released

Obsoleted

Not Assigned