Chemical Components in the PDB

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2JT : Summary

Code

2JT

One-letter code

X

Molecule name

1,3-dihydroxypropan-2-yl octadecanoate

Synonyms

2-Stearoylglycerol, 2-Monostearin

Systematic names

ProgramVersionName
ACDLabs 12.01 1,3-dihydroxypropan-2-yl octadecanoate
OpenEye OEToolkits 1.7.6 1,3-bis(oxidanyl)propan-2-yl octadecanoate

Formula

C21 H42 O4

Formal charge

0

Molecular weight

358.556 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC(CO)CO)CCCCCCCCCCCCCCCCC
SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO

IUPAC InChI

InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h20,22-23H,2-19H2,1H3

IUPAC InChI key

YQEMORVAKMFKLG-UHFFFAOYSA-N
2JT

wwPDB Information

Atom count

67 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-08

Last modified at

2014-04-18

Status

Released

Obsoleted

Not Assigned