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Entry
CA00430                                                            

Classification
Carotenoid Name
Cryptoxanthin 5',6'-epoxide;
beta-Cryptoxathin-5',6'-epoxide
IUPAC name (3R,5'R,6'S)-5',6'-Epoxy-5',6'-dihydro-beta,beta-caroten-3-ol
Formula
C40H56O2
Molecular Weight 
568.848 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10
Number of
conjugated multiple bonds 
10
Isomers 
InChI
InChI=1S/C40H56O2/c1-30(18-13-20-32(3)22-23-36-34(5)28-35(41)29-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-27-40-38(8,9)25-15-26-39(40,10)42-40/h11-14,16-24,27,35,41H,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+/t35-,39-,40+/m1/s1
InChIKey
LLQCIZOXARRMDO-HGTNRAFMSA-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/C1=C(C)C[C@H](CC1(C)C)O)\C
XLogP
10.794
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
1
Complexity of molecule
0.316
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
32.760 Å2
Source organisms

References

CAS
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Links to other DB
MassBank: CA000040

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