Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00434   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00434                                                            

Classification
Carotenoid Name
Cryptoxanthin 5',8'-epoxide
IUPAC name 5',8'-Epoxy-5',8'-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 
9
Number of
conjugated multiple bonds 
9
Isomers 
InChI
InChI=1S/C40H56O2/c1-29(18-13-19-31(3)22-23-35-33(5)26-34(41)28-39(35,8)9)16-11-12-17-30(2)20-14-21-32(4)36-27-37-38(6,7)24-15-25-40(37,10)42-36/h11-14,16-23,27,34,36,41H,15,24-26,28H2,1-10H3/b12-11+,18-13+,20-14+,23-22+,29-16+,30-17+,31-19+,32-21+
InChIKey
WEJIOGMJJWSQFC-NNAJIMERSA-N
Canonical SMILES
OC1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C1C=C2C(O1)(C)CCCC2(C)C)\C)\C)/C)/C)C
XLogP
9.751
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) 
29.460 Å2
Source organisms

References

CAS
30311-63-8
Links to other DB
MassBank: CA000042

   Search other references with Google Scholar