Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

VCA : Summary

Code

VCA

One-letter code

X

Molecule name

VACCENIC ACID

Synonyms

(11E)-OCTADEC-11-ENOIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 (11Z)-octadec-11-enoic acid
OpenEye OEToolkits 1.7.6 octadec-11-enoic acid

Formula

C18 H34 O2

Formal charge

0

Molecular weight

282.461 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCCCCCCCC\C=C/CCCCCC
SMILES CACTVS 3.370 CCCCCCC=CCCCCCCCCCC(O)=O
SMILES OpenEye OEToolkits 1.7.6 CCCCCCC=CCCCCCCCCCC(=O)O
Canonical SMILES CACTVS 3.370 CCCCCC\C=C/CCCCCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCC=CCCCCCCCCCC(=O)O

IUPAC InChI

InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-

IUPAC InChI key

UWHZIFQPPBDJPM-FPLPWBNLSA-N
VCA

wwPDB Information

Atom count

54 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-07-20

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned