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CHEBI:9638 - torulene

Default Structure
ChEBI IDCHEBI:9638
ChEBI Nametorulene
Stars
DefinitionA carotene that is β,ψ-carotene which has been been dehydrogenated to introduce an (E)-double bond at the 3'-4' position.
Last Modified5 February 2019
DownloadsMolfile
FormulaC40H54
Net Charge0
Average Mass534.872
Monoisotopic Mass534.42255
SMILESCC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C40H54/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-16,18-27,29-30H,17,28,31H2,1-10H3/b12-11+,21-13+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+
InChIKeyAIBOHNYYKWYQMM-MXBSLTGDSA-N
ChEBI Ontology
Outgoing Relation(s)
torulene (CHEBI:9638) is a carotene (CHEBI:23042)
torulene (CHEBI:9638) is a polyene (CHEBI:48121)
Incoming Relation(s)
1'-hydroxytorulene (CHEBI:80134) has parent hydride torulene (CHEBI:9638)
IUPAC Name 
(3'E)-3',4'-didehydro-β,ψ-carotene
UniProt Name  Source
toruleneUniProt
Manual XrefsDatabases
C00003786KNApSAcK
C08613KEGG COMPOUND
CPD-7953MetaCyc
Registry NumbersSources
Reaxys:2489040Reaxys
CAS:547-23-9KEGG COMPOUND
CAS:547-23-9ChemIDplus
Citations