Chemical Components in the PDB

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MPC : Summary

Code

MPC

One-letter code

X

Molecule name

(1S)-MENTHYL HEXYL PHOSPHONATE GROUP

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,2R,5S)-5-methyl-2-(1-methylethyl)cyclohexyl hydrogen (S)-hexylphosphonate
OpenEye OEToolkits 1.5.0 hexyl-[(1S,2R,5S)-5-methyl-2-propan-2-yl-cyclohexyl]oxy-phosphinic acid

Formula

C16 H33 O3 P

Formal charge

0

Molecular weight

304.405 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(OC1CC(CCC1C(C)C)C)(O)CCCCCC
SMILES CACTVS 3.341 CCCCCC[P](O)(=O)O[CH]1C[CH](C)CC[CH]1C(C)C
SMILES OpenEye OEToolkits 1.5.0 CCCCCCP(=O)(O)OC1CC(CCC1C(C)C)C
Canonical SMILES CACTVS 3.341 CCCCCC[P@@](O)(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCC[P@](=O)(O)O[C@H]1C[C@H](CC[C@@H]1C(C)C)C

IUPAC InChI

InChI=1S/C16H33O3P/c1-5-6-7-8-11-20(17,18)19-16-12-14(4)9-10-15(16)13(2)3/h13-16H,5-12H2,1-4H3,(H,17,18)/t14-,15+,16-/m0/s1

IUPAC InChI key

WAVIZOVSJOXCKT-XHSDSOJGSA-N
MPC

wwPDB Information

Atom count

53 (20 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