Chemical Components in the PDB

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M12 : Summary

Code

M12

One-letter code

X

Molecule name

10-METHYLUNDECANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 10-methylundecanoic acid
OpenEye OEToolkits 1.6.1 10-methylundecanoic acid

Formula

C12 H24 O2

Formal charge

0

Molecular weight

200.318 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCCCCCCCC(C)C
SMILES CACTVS 3.352 CC(C)CCCCCCCCC(O)=O
SMILES OpenEye OEToolkits 1.6.1 CC(C)CCCCCCCCC(=O)O
Canonical SMILES CACTVS 3.352 CC(C)CCCCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.6.1 CC(C)CCCCCCCCC(=O)O

IUPAC InChI

InChI=1S/C12H24O2/c1-11(2)9-7-5-3-4-6-8-10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14)

IUPAC InChI key

QJRRBVNPIKYRQJ-UHFFFAOYSA-N
M12

wwPDB Information

Atom count

38 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned