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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:9638 - torulene
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ChEBI Ontology
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ChEBI Name
torulene
ChEBI ID
CHEBI:9638
Definition
A carotene that is β,ψ-carotene which has been been dehydrogenated to introduce an (
E
)-double bond at the 3'-4' position.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C40H54
Net Charge
0
Average Mass
534.85680
Monoisotopic Mass
534.42255
InChI
InChI=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+
InChIKey
AIBOHNYYKWYQMM-MXBSLTGDSA-N
SMILES
CC(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
ChEBI Ontology
Outgoing
torulene (
CHEBI:9638
)
is a
carotene (
CHEBI:23042
)
torulene (
CHEBI:9638
)
is a
polyene (
CHEBI:48121
)
Incoming
1'-hydroxytorulene (
CHEBI:80134
)
has parent hydride
torulene (
CHEBI:9638
)
IUPAC Name
(3'
E
)-3',4'-didehydro-β,ψ-carotene
Synonym
Source
torulene
UniProt
Manual Xrefs
Databases
C00003786
KNApSAcK
C08613
KEGG COMPOUND
CPD-7953
MetaCyc
View more database links
Registry Numbers
Types
Sources
2489040
Reaxys Registry Number
Reaxys
547-23-9
CAS Registry Number
ChemIDplus
Citations
Types
Sources
1475263
PubMed citation
Europe PMC
15168092
PubMed citation
Europe PMC
17493127
PubMed citation
Europe PMC
17610084
PubMed citation
Europe PMC
17898860
PubMed citation
Europe PMC
18812228
PubMed citation
Europe PMC
18982370
PubMed citation
Europe PMC
20002186
PubMed citation
Europe PMC
Last Modified
05 February 2019