Chemical Components in the PDB

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9HO : Summary

Code

9HO

One-letter code

X

Molecule name

(9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid
OpenEye OEToolkits 1.5.0 (9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid

Formula

C18 H32 O3

Formal charge

0

Molecular weight

296.445 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCCCCCCC(O)\C=C\C=C/CCCCC
SMILES CACTVS 3.341 CCCCCC=CC=C[CH](O)CCCCCCCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCC=CC=CC(CCCCCCCC(=O)O)O
Canonical SMILES CACTVS 3.341 CCCCC\C=C/C=C/[C@@H](O)CCCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCC\C=C/C=C/[C@H](CCCCCCCC(=O)O)O

IUPAC InChI

InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1

IUPAC InChI key

NPDSHTNEKLQQIJ-UINYOVNOSA-N
9HO

wwPDB Information

Atom count

53 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-04-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned