Chemical Components in the PDB

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SQL : Summary

Code

SQL

One-letter code

X

Molecule name

(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene

Synonyms

squalene

Systematic names

ProgramVersionName
ACDLabs 12.01 (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
OpenEye OEToolkits 1.7.6 (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene

Formula

C30 H50

Formal charge

0

Molecular weight

410.718 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=C/CC/C(=C/CCC(=C/CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)/C)C)(\C)C
SMILES CACTVS 3.370 CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C
SMILES OpenEye OEToolkits 1.7.6 CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C
Canonical SMILES CACTVS 3.370 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(C)\CCC=C(C)C
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)C

IUPAC InChI

InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+

IUPAC InChI key

YYGNTYWPHWGJRM-AAJYLUCBSA-N
SQL

wwPDB Information

Atom count

80 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-07

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned