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Entry
CA00304                                                            

Classification
Carotenoid Name
δ-Carotene 1',2'-epoxide;
delta-Carotene 1',2'-epoxide
IUPAC name 1',2'-Epoxy-1',2'-dihydro-epsilon,psi-carotene
Formula
C40H56O
Molecular Weight 
552.848 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/C40H56O/c1-31(19-13-21-33(3)22-15-24-35(5)27-29-38-40(9,10)41-38)17-11-12-18-32(2)20-14-23-34(4)26-28-37-36(6)25-16-30-39(37,7)8/h11-15,17-26,28,37-38H,16,27,29-30H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,31-17+,32-18+,33-21+,34-23+,35-24+
InChIKey
CGHSLDCVYVQRJG-AACGPBLISA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1C(=CCCC1(C)C)C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC1OC1(C)C)\C)\C
XLogP
13.782
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
1
LipinskiFailures
2
Complexity of molecule
0.320
Number of heavy atoms
41
TPSA
(Topological Polar Surface Area) 
12.530 Å2
Source organisms

References

CAS
58556-44-8
Links to other DB
KNApSAcK: C00022936

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