Chemical Components in the PDB

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A1H52 : Summary

Code

A1H52

One-letter code

X

Molecule name

7.10 monoacylglycerol (R-form)

Synonyms

[(2R)-2,3-bis(oxidanyl)propyl] (E)-heptadec-7-enoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{R})-2,3-bis(oxidanyl)propyl] (~{E})-heptadec-7-enoate

Formula

C20 H38 O4

Formal charge

0

Molecular weight

342.513 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCCCC=CCCCCCC(=O)OC[CH](O)CO
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCC=CCCCCCC(=O)OCC(CO)O
Canonical SMILES CACTVS 3.385 CCCCCCCCC/C=C/CCCCCC(=O)OC[C@H](O)CO
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCC/C=C/CCCCCC(=O)OC[C@@H](CO)O

IUPAC InChI

InChI=1S/C20H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h10-11,19,21-22H,2-9,12-18H2,1H3/b11-10+/t19-/m1/s1

IUPAC InChI key

XTALOCBNHVPVKU-GNISGLHKSA-N
A1H52

wwPDB Information

Atom count

62 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-03-11

Last modified at

2024-03-29

Status

Released

Obsoleted

Not Assigned