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Entry
CA00412                                                            

Classification
Carotenoid Name
Cryptochrome
IUPAC name 5,8:5',8'-Diepoxy-5,8,5',8'-tetrahydro-beta,beta-caroten-3-ol
Formula
C40H56O3
Molecular Weight 
584.848 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
7
Number of
conjugated multiple bonds 
7
Isomers 
InChI
InChI=1S/C40H56O3/c1-28(18-13-20-30(3)33-24-35-37(5,6)22-15-23-39(35,9)42-33)16-11-12-17-29(2)19-14-21-31(4)34-25-36-38(7,8)26-32(41)27-40(36,10)43-34/h11-14,16-21,24-25,32-34,41H,15,22-23,26-27H2,1-10H3/b12-11+,18-13+,19-14+,28-16+,29-17+,30-20+,31-21+
InChIKey
KCYOZNARADAZIZ-CWBQGUJCSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C1C=C2C(O1)(C)CCCC2(C)C)/C)/C)/C=C/C=C(/C1C=C2C(O1)(C)CC(CC2(C)C)O)\C
XLogP
7.697
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
1
Complexity of molecule
0.323
Number of heavy atoms
43
TPSA
(Topological Polar Surface Area) 
38.690 Å2
Source organisms
Averrhoa carambola (Ref.281) - Land plant: starfruit
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".
  • CAS
    73745-06-9
    Links to other DB
    KNApSAcK: C00022957

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