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Entry
CA00401                                                            

Classification
Carotenoid Name
Cryptoflavin;
β-cryptoflavin;
beta-cryptoflavin
IUPAC name (3S,5R,8S)-5,8-Epoxy-5,8-dihydro-beta,beta-caroten-3-ol
Formula
C40H56O2
Molecular Weight 
568.848 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9
Number of
conjugated multiple bonds 
9
Isomers 
InChI
InChI=1S/C40H56O2/c1-29(18-13-19-31(3)23-24-35-32(4)22-15-25-38(35,6)7)16-11-12-17-30(2)20-14-21-33(5)36-26-37-39(8,9)27-34(41)28-40(37,10)42-36/h11-14,16-21,23-24,26,34,36,41H,15,22,25,27-28H2,1-10H3/b12-11+,18-13+,20-14+,24-23+,29-16+,30-17+,31-19+,33-21+/t34-,36-,40+/m0/s1
InChIKey
DCWLOCNJVDYFMA-TWQKQLNXSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\[C@@H]1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C
XLogP
10.595
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
1
Complexity of molecule
0.316
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
29.460 Å2
Source organisms
Averrhoa carambola (Ref.281) - Land plant: starfruit
Diospyros kaki (Ref.282) - Land plant: kaki persimmon
Protousnea sp. (Ref.388) - Fungi: lichen
References
  • Ref.281 : Jeana Gross, Raphael Ikan, Gert Eckhardt, Phytochemistry, Volume 22, Issue 6, 1983, Pages 1479-1481, "Carotenoids of the fruit of Averrhoa carambola".
  • Ref.282 : A. L. Curl, Volume 25, Issue 5, Article first published online: 25 AUG 2006, "The Carotenoids of Jappanese persimmons".
  • Ref.388 : B. Czeczuga, E. Czeczuga-Semeniuk, S. Calvelo, and S. Liberatore, Journal of Botanical Taxonomy and Geobotany, Volume 116, Issue 3-4, pages 195–200, August 2005, "Carotenoids in representatives of the Protousnea (Parmeliaceae), endemic genus from South America".
  • CAS
    220827-60-1
    Links to other DB
    KNApSAcK: C00022949
    MassBank: CA000041

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