Chemical Components in the PDB

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G2A : Summary

Code

G2A

One-letter code

X

Molecule name

2-hydroxy-1-(hydroxymethyl)ethyl icosanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 1,3-dihydroxypropan-2-yl icosanoate
OpenEye OEToolkits 1.9.2 1,3-bis(oxidanyl)propan-2-yl icosanoate

Formula

C23 H46 O4

Formal charge

0

Molecular weight

386.609 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC(CO)CO)CCCCCCCCCCCCCCCCCCC
SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO
SMILES OpenEye OEToolkits 1.9.2 CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO
Canonical SMILES OpenEye OEToolkits 1.9.2 CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO

IUPAC InChI

InChI=1S/C23H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h22,24-25H,2-21H2,1H3

IUPAC InChI key

KECCPKLXQUOWMI-UHFFFAOYSA-N
G2A

wwPDB Information

Atom count

73 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-26

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned