Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00417   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00417                                                            

Classification
Carotenoid Name
Cucurbitaxanthin B
IUPAC name (3S,5R,6S,3'S,5'R,6'R)-5,6:3',6'-Diepoxy-5,6,5',6'-tetrahydro-beta,beta-carotene-3,5'-diol
Formula
C40H56O4
Molecular Weight 
600.848 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/C40H56O4/c1-29(17-13-19-31(3)21-23-39-36(7,8)27-34(43-39)28-37(39,9)42)15-11-12-16-30(2)18-14-20-32(4)22-24-40-35(5,6)25-33(41)26-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39+,40-/m0/s1
InChIKey
WBXYNQBROQPCES-UVAHLJQVSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@H](CC1(C)C)C[C@@]2(C)O)/C)/C)/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C
XLogP
8.964
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
1
Complexity of molecule
0.320
Number of heavy atoms
44
TPSA
(Topological Polar Surface Area) 
62.220 Å2
Source organisms

References

CAS
107390-61-4
Links to other DB
KNApSAcK: C00022954
LipidBank: VCA0063

   Search other references with Google Scholar