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CHEBI:15440 - squalene

ChEBI IDCHEBI:15440
ChEBI Namesqualene
Stars
DefinitionA triterpene consisting of 2,6,10,15,19,23-hexamethyltetracosane having six double bonds at the 2-, 6-, 10-, 14-, 18- and 22-positions with (all-E)-configuration.
Secondary ChEBI IDsCHEBI:9245, CHEBI:10795, CHEBI:10843, CHEBI:15104, CHEBI:26746
Last Modified28 May 2021
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC30H50
Net Charge0
Average Mass410.730
Monoisotopic Mass410.39125
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=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+
InChIKeyYYGNTYWPHWGJRM-AAJYLUCBSA-N
Wikipedia
Species of MetaboliteComponentSourceComments
Centella asiatica (ncbitaxon:48106) - MetaboLights (MTBLS175)
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Mus musculus (ncbitaxon:10090) - PubMed (19425150) Source: BioModels - MODEL1507180067
Rubia yunnanensis (IPNI:765385-1) root (BTO:0001188) PubMed (21973054) Methanolic extract of air dried powdered roots.
Saccharomyces cerevisiae (ncbitaxon:4932) - PubMed (24678285) Source: yeast.sf.net
Roles Classification
Biological Roles:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
Saccharomyces cerevisiae metabolite  Any fungal metabolite produced during a metabolic reaction in Baker's yeast (Saccharomyces cerevisiae ).
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
squalene (CHEBI:15440) has role Saccharomyces cerevisiae metabolite (CHEBI:75772)
squalene (CHEBI:15440) has role human metabolite (CHEBI:77746)
squalene (CHEBI:15440) has role mouse metabolite (CHEBI:75771)
squalene (CHEBI:15440) has role plant metabolite (CHEBI:76924)
squalene (CHEBI:15440) is a triterpene (CHEBI:35191)
Incoming Relation(s)
3-methyl-1,2-didehydro-2,3-dihydrosqualene (CHEBI:70860) has functional parent squalene (CHEBI:15440)
3,22-dimethyl-1,2,23,24-tetradehydro-2,3,22,23-tetrahydrosqualene (CHEBI:70861) has functional parent squalene (CHEBI:15440)
(R)-12-hydroxysqualene (CHEBI:88123) has parent hydride squalene (CHEBI:15440)
(S)-2,3-epoxysqualene (CHEBI:15441) has parent hydride squalene (CHEBI:15440)
2,3-epoxysqualene (CHEBI:78662) has parent hydride squalene (CHEBI:15440)
squalene triterpenoid (CHEBI:26747) has parent hydride squalene (CHEBI:15440)
tetrahydroxysqualene (CHEBI:66216) has parent hydride squalene (CHEBI:15440)
IUPAC Name 
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
Synonyms  Source
(all-E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaeneNIST Chemistry WebBook
SpinaceneKEGG COMPOUND
SqualeneKEGG COMPOUND
SupraeneKEGG COMPOUND
UniProt Name  Source
squaleneUniProt
Manual XrefsDatabases
C00003755KNApSAcK
C00751KEGG COMPOUND
C00751KEGG COMPOUND
HMDB0000256HMDB
LMPR0106010002LIPID MAPS
SQLPDBeChem
SqualeneWikipedia
SQUALENEMetaCyc
Registry NumbersSources
Beilstein:1728920Beilstein
CAS:111-02-4KEGG COMPOUND
CAS:111-02-4ChemIDplus
CAS:111-02-4NIST Chemistry WebBook
Citations