Chemical Components in the PDB

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7E9 : Summary

Code

7E9

One-letter code

X

Molecule name

1,3-DIHYDROXYPROPAN-2-YL (Z)-TETRADEC-7-ENOATE

Systematic names

ProgramVersionName
ACDLabs 12.01 2-hydroxy-1-(hydroxymethyl)ethyl (7Z)-tetradec-7-enoate
OpenEye OEToolkits 1.7.0 1,3-dihydroxypropan-2-yl (Z)-tetradec-7-enoate

Formula

C17 H32 O4

Formal charge

0

Molecular weight

300.434 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC(CO)CO)CCCCC\C=C/CCCCCC
SMILES CACTVS 3.370 CCCCCCC=CCCCCCC(=O)OC(CO)CO
SMILES OpenEye OEToolkits 1.7.0 CCCCCCC=CCCCCCC(=O)OC(CO)CO
Canonical SMILES CACTVS 3.370 CCCCCC\C=C/CCCCCC(=O)OC(CO)CO
Canonical SMILES OpenEye OEToolkits 1.7.0 CCCCCC/C=C\CCCCCC(=O)OC(CO)CO

IUPAC InChI

InChI=1S/C17H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-16(14-18)15-19/h7-8,16,18-19H,2-6,9-15H2,1H3/b8-7-

IUPAC InChI key

SSMGVWSPWWDBRB-FPLPWBNLSA-N
7E9

wwPDB Information

Atom count

53 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-31

Last modified at

2012-05-18

Status

Released

Obsoleted

Not Assigned