Chemical Components in the PDB

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ODD : Summary

Code

ODD

One-letter code

X

Molecule name

(10E,12Z)-OCTADECA-10,12-DIENOIC ACID

Synonyms

10-TRANS-12-CIS-OCTADECADIENOIC ACID

Systematic names

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

Formula

C18 H32 O2

Formal charge

0

Molecular weight

280.445 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCCCCCCC\C=C\C=C/CCCCC
SMILES CACTVS 3.341 CCCCCC=CC=CCCCCCCCCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCC=CC=CCCCCCCCCC(=O)O
Canonical SMILES CACTVS 3.341 CCCCC\C=C/C=C/CCCCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCC\C=C/C=C/CCCCCCCCC(=O)O

IUPAC InChI

InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+

IUPAC InChI key

GKJZMAHZJGSBKD-NMMTYZSQSA-N
ODD

wwPDB Information

Atom count

52 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-10-24

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned