Chemical Components in the PDB

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38A : Summary

Code

38A

One-letter code

X

Molecule name

(2,4,6-trimethylbenzene-1,3,5-triyl)trimethanol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2,4,6-trimethylbenzene-1,3,5-triyl)trimethanol
OpenEye OEToolkits 1.9.2 [3,5-bis(hydroxymethyl)-2,4,6-trimethyl-phenyl]methanol

Formula

C12 H18 O3

Formal charge

0

Molecular weight

210.27 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCc1c(c(c(c(c1C)CO)C)CO)C
SMILES CACTVS 3.385 Cc1c(CO)c(C)c(CO)c(C)c1CO
SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(c(c(c1CO)C)CO)C)CO
Canonical SMILES CACTVS 3.385 Cc1c(CO)c(C)c(CO)c(C)c1CO
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(c(c(c1CO)C)CO)C)CO

IUPAC InChI

InChI=1S/C12H18O3/c1-7-10(4-13)8(2)12(6-15)9(3)11(7)5-14/h13-15H,4-6H2,1-3H3

IUPAC InChI key

RZPWWYFQBDXLBQ-UHFFFAOYSA-N
38A

wwPDB Information

Atom count

33 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-03

Last modified at

2015-01-30

Status

Released

Obsoleted

Not Assigned