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Entry
CA00370                                                            

Classification
Carotenoid Name
3',4'-Didehydroisocryptoxanthin
IUPAC name 3',4'-Didehydro-beta,beta-caroten-4-ol
Formula
C40H54O
Molecular Weight 
550.832 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12
Number of
conjugated multiple bonds 
12
Isomers 
InChI
InChI=1S/C40H54O/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/h11-26,38,41H,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+
InChIKey
SQSSCRYMQXZJHL-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)C=CCC1(C)C)\C
XLogP
12.590
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
1
LipinskiFailures
1
Complexity of molecule
0.316
Number of heavy atoms
41
TPSA
(Topological Polar Surface Area) 
20.230 Å2
Source organisms
Pallasea cancelloides  - Amphipod
Adonis aestivalis (Ref.271) - Land plant: adonis flower
References
  • Ref.271 : Kazuko Ida, Kazumori Masamoto, Takashi Maoka, Yasuhiro Fujiwara, Satomi Takeda, Emiko Hasegawa, Journal of Plant Research, September 1995, Volume 108, Issue 3, pp 369-376, "The leaves of the common box,Buxus sempervirens (Buxaceae), become red as the level of a red carotenoid, anhydroeschscholtzxanthin, increases".
  • CAS
    4441-44-5
    Links to other DB

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