Chemical Components in the PDB

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78N : Summary

Code

78N

One-letter code

X

Molecule name

(2R)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE

Synonyms

7.8 MONOACYLGLYCEROL (2R)

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2,3-dihydroxypropyl (7Z)-pentadec-7-enoate
OpenEye OEToolkits 1.7.6 [(2R)-2,3-bis(oxidanyl)propyl] (Z)-pentadec-7-enoate

Formula

C18 H34 O4

Formal charge

0

Molecular weight

314.46 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCC(O)CO)CCCCC\C=C/CCCCCCC
SMILES CACTVS 3.370 CCCCCCCC=CCCCCCC(=O)OC[CH](O)CO
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCC=CCCCCCC(=O)OCC(CO)O
Canonical SMILES CACTVS 3.370 CCCCCCC\C=C/CCCCCC(=O)OC[C@H](O)CO
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCC/C=C\CCCCCC(=O)OC[C@@H](CO)O

IUPAC InChI

InChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-16-17(20)15-19/h8-9,17,19-20H,2-7,10-16H2,1H3/b9-8-/t17-/m1/s1

IUPAC InChI key

BJMLBVHMHXYQFS-XZVRFQMRSA-N
78N

wwPDB Information

Atom count

56 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-19

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned