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Entry
CA00628                                                            

Classification
Carotenoid Name
α-Carotene epoxide;
alpha-Carotene epoxide
IUPAC name 5,6-Epoxy-5,6-dihydro-beta,epsilon-carotene
Formula
C40H56O
Molecular Weight 
552.848 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9
Number of
conjugated multiple bonds 
9
Isomers 
InChI
InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-26,30,36H,15-16,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17+,32-18+,33-21+,34-22+
InChIKey
WZKNIMMWWQHMCG-WWSVUWEKSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C12OC2(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1C(=CCCC1(C)C)C)\C
XLogP
13.332
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
1
LipinskiFailures
1
Complexity of molecule
0.320
Number of heavy atoms
41
TPSA
(Topological Polar Surface Area) 
12.530 Å2
Source organisms

References

CAS
34331-34-5
Links to other DB

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