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7OC : Summary

Code

7OC

One-letter code

X

Molecule name

[3-[(~{E})-octadec-10-enoyl]oxy-2-oxidanyl-propyl] (~{E})-octadec-10-enoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [3-[(~{E})-octadec-10-enoyl]oxy-2-oxidanyl-propyl] (~{E})-octadec-10-enoate

Formula

C39 H72 O5

Formal charge

0

Molecular weight

620.986 Da

SMILES

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

IUPAC InChI

InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,37,40H,3-14,19-36H2,1-2H3/b17-15+,18-16+

IUPAC InChI key

YVMVBCNUZPOELF-YTEMWHBBSA-N
7OC

wwPDB Information

Atom count

116 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-22

Last modified at

2022-04-08

Status

Released

Obsoleted

Not Assigned