Chemical Components in the PDB

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ECB : Summary

Code

ECB

One-letter code

X

Molecule name

1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

Synonyms

2-arachidonoylglycerol

Systematic names

ProgramVersionName
ACDLabs 12.01 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
OpenEye OEToolkits 2.0.6 1,3-bis(oxidanyl)propan-2-yl (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate

Formula

C23 H38 O4

Formal charge

0

Molecular weight

378.545 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCCCC\C=C/C\C=C/C[C@H]=[C@H]C[C@H]=[C@H]CCCC(=O)OC(CO)CO
SMILES CACTVS 3.385 CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)CO
SMILES OpenEye OEToolkits 2.0.6 CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)CO
Canonical SMILES CACTVS 3.385 CCCCC\C=C/C/C=C\C\C=C/C\C=C/CCCC(=O)OC(CO)CO
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO

IUPAC InChI

InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-

IUPAC InChI key

RCRCTBLIHCHWDZ-DOFZRALJSA-N
ECB

wwPDB Information

Atom count

65 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-07

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned