SQL

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

Created:	2012-06-07
Last modified:	2021-03-01

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7 entries where SQL is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	80
Chiral Atom Count	0
Bond Count	79
Aromatic Bond Count	0

2D diagram of SQL

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Chemical Component Summary
Name	(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
Synonyms	squalene
Systematic Name (OpenEye OEToolkits)	(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
Formula	C₃₀ H₅₀
Molecular Weight	410.718
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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+
InChIKey	InChI	1.03	YYGNTYWPHWGJRM-AAJYLUCBSA-N

Drug Info: DrugBank

DrugBank ID	DB11460
Name	Squalene
Groups	approved vet_approved
Description	Squalene is originally obtained from shark liver oil. It is a natural 30-carbon isoprenoid compound and intermediate metabolite in the synthesis of cholesterol. It is not susceptible to lipid peroxidation and provides skin protection. It is ubiquitously distributed in human tissues where it is transported in serum generally in association with very low density lipoproteins. Squalene is investigated as an adjunctive cancer therapy.
Synonyms	Squalene (E,E,E,E)-Squalene Supraene Spinacene (all-E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene
Brand Names	Arepanrix H5n1 Fluad Tetra
Categories	Alkenes Hydrocarbons, Acyclic Polyenes Terpenes Triterpenes
CAS number	111-02-4

Related Resource References

Resource Name	Reference
PubChem	638072
ChEMBL	CHEMBL458402
ChEBI	CHEBI:15440

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.