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Entry
CA00420                                                            

Classification
Carotenoid Name
Cucurbitachrome A;
Cucurbitachrome 1
IUPAC name (3S,5R,8RS,3'S,5'R,6'R)-5,8:3',6'-Diepoxy-5,8,5',6'-tetrahydro-beta,beta-carotene-3,5'-diol
Formula
C40H56O4
Molecular Weight 
600.848 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8
Number of
conjugated multiple bonds 
8
Isomers 
InChI
InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)26-33(43-40)27-39(40,10)42)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)25-38(35,9)44-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t32-,33-,34?,38+,39+,40+/m0/s1
InChIKey
YMNKXGQZDVGTFM-CXISCKFDSA-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(/C1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)\C
XLogP
7.710
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) 
58.920 Å2
Source organisms

References

CAS
181229-73-2
Links to other DB
KNApSAcK: C00022956
MassBank: CA000047

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