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Entry
CA00438                                                            

Classification
Carotenoid Name
Cryptoxanthin 5,6,5',8'-diepoxide;
Cryptoxanthin 5,6:5',8'-diepoxide
IUPAC name 5,6:5',8'-Diepoxy-5,6,5',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 
8
Number of
conjugated multiple bonds 
8
Isomers 
InChI
InChI=1S/C40H56O3/c1-29(18-13-19-31(3)22-25-40-37(7,8)27-33(41)28-39(40,10)43-40)16-11-12-17-30(2)20-14-21-32(4)34-26-35-36(5,6)23-15-24-38(35,9)42-34/h11-14,16-22,25-26,33-34,41H,15,23-24,27-28H2,1-10H3/b12-11+,18-13+,20-14+,25-22+,29-16+,30-17+,31-19+,32-21+
InChIKey
RXRDUVZIGPRFRB-YLFACGADSA-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/C12OC2(C)CC(CC1(C)C)O)\C
XLogP
8.951
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) 
41.990 Å2
Source organisms

References

CAS
43125-81-1
Links to other DB
MassBank: CA000044

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