Chemical Components in the PDB

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MUP : Summary

Code

MUP

One-letter code

X

Molecule name

METHOXYUNDECYLPHOSPHINIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl hydrogen (S)-undecylphosphonate
OpenEye OEToolkits 1.5.0 methoxy-undecyl-phosphinic acid

Formula

C12 H27 O3 P

Formal charge

0

Molecular weight

250.315 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(OC)CCCCCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCCCC[P](O)(=O)OC
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCP(=O)(O)OC
Canonical SMILES CACTVS 3.341 CCCCCCCCCCC[P@@](O)(=O)OC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCC[P@](=O)(O)OC

IUPAC InChI

InChI=1S/C12H27O3P/c1-3-4-5-6-7-8-9-10-11-12-16(13,14)15-2/h3-12H2,1-2H3,(H,13,14)

IUPAC InChI key

JBVUSHKPEBKWQP-UHFFFAOYSA-N
MUP

wwPDB Information

Atom count

43 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned