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Carotenoids DB: CA00776
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Entry
CA00776
Classification
C40 carotenoids including C40 originated apocarotenoids and intermediates
4.1 phi,phi Carotene
 
C40 Ketones
Carotenoid Name
3-Ethanoyloxyisorenieratene
IUPAC name
3-Ethanoyloxy-phi,phi-Caroten
Formula
C42H50O2
Molecular Weight
586.82 g/mol
Structure
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Mol file
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3-Ethanoyloxy
,
phi,phi
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Biological functions/Properties
Number of
conjugated double bonds
16
Number of
conjugated multiple bonds
16
Isomers
InChI
InChIKey
Canonical SMILES
XLogP
16.215
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.319
Number of heavy atoms
44
TPSA
(Topological Polar Surface Area)
26.300 Å
2
Reaction
Pathway
Major carotenoid information
Minor carotenoid information
Source organisms
Brevibacterium linens
(Ref.85) -
Actinobacteria (Actinobacteria - Brevibacteriaceae)
References
Ref.85: Kohl, Werner; Achenbach, Hans; Reichenbach, Hans, Phytochemistry (Elsevier) (1983), 22(1), 207-10., "Investigations on metabolites of microorganisms. Part 24. The pigments of Brevibacterium linens: aromatic carotenoids".
CAS
23394-42-5
Links to other DB
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