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Entry
CA00761                                                            

Classification
Carotenoid Name
Cryptocapsin-5,6-epoxide
IUPAC name (3'S,5R,6S)-3'-Hydroxy-5,6-Epoxy-5,6-dihydro-beta,kappa-caroten-6'-one
Formula
C40H56O3
Molecular Weight 
584.848 g/mol
Structure   
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/c1-30(18-13-20-32(3)22-23-35(42)38(9)29-34(41)28-37(38,7)8)16-11-12-17-31(2)19-14-21-33(4)24-27-40-36(5,6)25-15-26-39(40,10)43-40/h11-14,16-24,27,34,41H,15,25-26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,23-22+,27-24+,30-16+,31-17+,32-20+,33-21+/t34-,38-,39+,40-/m0/s1
InChIKey
MQRKXVCTROEVSI-SCVCURMOSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]12O[C@]2(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C(=O)[C@]1(C)C[C@H](CC1(C)C)O)\C
XLogP
10.122
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
2
Complexity of molecule
0.313
Number of heavy atoms
43
TPSA
(Topological Polar Surface Area) 
49.830 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
    1425487-58-6
    Links to other DB

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