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Entry
CA00283                                                            

Classification
Carotenoid Name
Torularhodin
IUPAC name 3',4'-Didehydro-beta,psi-caroten-16'-oic acid
Formula
C40H52O2
Molecular Weight 
564.816 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
14 including one carboxylic acid (14 in total)
Number of
conjugated multiple bonds 
14 including one carboxylic acid (14 in total)
Isomers 
InChI
InChI=1S/C40H52O2/c1-31(19-12-21-33(3)22-13-23-34(4)25-15-26-37(7)39(41)42)17-10-11-18-32(2)20-14-24-35(5)28-29-38-36(6)27-16-30-40(38,8)9/h10-15,17-26,28-29H,16,27,30H2,1-9H3,(H,41,42)/b11-10+,19-12+,20-14+,22-13+,25-15+,29-28+,31-17+,32-18+,33-21+,34-23+,35-24+,37-26+
InChIKey
NESPPCWGYRQEJQ-VATUXEBJSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/C=C(/C(=O)O)\C)\C)\C
XLogP
13.163
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.064
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
37.300 Å2
Source organisms
Helvella gigas (Ref.115) - Fungi: mushroom
Epicoccum nigrum  - Fungi: fungus, a plant pathogen
Rhodotorula minuta (Ref.506) - Fungi: red yeast
References
  • Ref.115 : Czeczuga, B., Phyton (Horn, Austria) (1979), 19(3-4), 225-32., "Investigations on carotenoids in fungi. VI. Representatives of the Helvellaceae and Morchellaceae".
  • Ref.506 : K. Shivalkar Yada and R. Prabha, Indian Journal of Science and Technology, Vol 7(12), 1973–1977, December 2014, ISSN (Print) : 0974-6846 , ISSN (Online) : 0974-5645, "Extraction of Pigments from Rhodotorula Species of Dairy Environment".
  • CAS
    514-92-1
    Links to other DB
    KNApSAcK: C00023072
    MassBank: CA000103

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