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Entry
CA00762                                                            

Classification
Carotenoid Name
Cryptocapsin-5,8-epoxide
IUPAC name (3'S)-3'-Hydroxy-5,8-Epoxy-5,8-dihydro-beta,kappa-caroten-6'-one
Formula
C40H56O3
Molecular Weight 
584.848 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10 including one ketone (10 in total)
Number of
conjugated multiple bonds 
10 including one ketone (10 in total)
Isomers 
InChI
InChI=1S/C40H56O3/c1-29(18-13-19-31(3)22-23-36(42)39(9)28-33(41)27-38(39,7)8)16-11-12-17-30(2)20-14-21-32(4)34-26-35-37(5,6)24-15-25-40(35,10)43-34/h11-14,16-23,26,33-34,41H,15,24-25,27-28H2,1-10H3/b12-11+,18-13+,20-14+,23-22+,29-16+,30-17+,31-19+,32-21+/t33-,34?,39-,40?/m0/s1
InChIKey
FCPKOUMHQGLQOO-SDUUGAQLSA-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(/C=C/C(=O)[C@]1(C)C[C@H](CC1(C)C)O)\C
XLogP
9.079
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
1
Complexity of molecule
0.313
Number of heavy atoms
43
TPSA
(Topological Polar Surface Area) 
46.530 Å2
Source organisms
Pouteria sapota (Ref.171) - Land plant
References
  • Ref.171 : Gulyas-Fekete, Gergely; Murillo, Enrique; Kurtan, Tibor; Papp, Tamas; Illyes, Tunde-Zita; Drahos, Laszlo; Visy, Julia; Agocs, Attila; Turcsi, Erika; Deli, Jozsef, Journal of Natural Products (2013), 76(4), 607-614., "Cryptocapsinepoxide-‚ÄčType Carotenoids from Red Mamey, Pouteria sapota".
  • CAS
    1425487-61-1, 1425487-62-2, 1425487-63-3, 1425487-64-4
    Links to other DB

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