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Entry
CA00372                                                            

Classification
Carotenoid Name
Isocryptoxanthin
IUPAC name beta,beta-Caroten-4-ol
Formula
C40H56O
Molecular Weight 
552.848 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11
Number of
conjugated multiple bonds 
11
Isomers 
InChI
InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26,38,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+
InChIKey
JCRCKXUPYKELBT-QQGJMDNJSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C
XLogP
12.704
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
1
LipinskiFailures
1
Complexity of molecule
0.309
Number of heavy atoms
41
TPSA
(Topological Polar Surface Area) 
20.230 Å2
Source organisms
Loligo vulgaris  - European squid
Oscillatoria princeps (Ref.510) - Cyanobacteria
Corbicula japonica (Ref.221) - Shellfish: bivalve
Corbicula sandai (Ref.221) - Shellfish: bivalve
Corbicula clam (Ref.221) - Shellfish: bivalve
References
  • Ref.510 : G. W. Francis, and L. N. Halfen, Phytochemistry1, 1972, Vol. 11, pp. 2347 to 2348. Pergamon Press., "Cyanophyta Oscillatoriaceae, gamma-carotene and lycopene Oscillatoria princeps".
  • Ref.221 : Maoka, Takashi; Fujiwara, Yasuhiro; Hashimoto, Keiji; Akimoto, Naoshige, Journal of Agricultural and Food Chemistry¬†(2005),¬†53(21),¬†8357-8364. "Carotenoids in Three Species of Corbicula Clams, Corbicula japonica, Corbicula sandai, and Corbicula sp. (Chinese Freshwater Corbicula Clam)".
  • CAS
    472-62-8
    Links to other DB
    KNApSAcK: C00023231
    MassBank: CA000152, CA000045

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