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Entry
CA00906                                                            

Classification
Carotenoid Name
Crocetin glucosyl methyl diester
IUPAC name 8-Glucosyl-8'-methyl 8,8'-diapocarotene-8,8'-dioate
Formula
C27H36O9
Molecular Weight 
504.558 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 including carboxylic acid methyl ester and carboxylic acid glucoside ester (9 in total)
Number of
conjugated multiple bonds 
9 including two carboxylic acid glucosyl esters (9 in total)
Isomers 
InChI
InChI=1S/C27H36O9/c1-17(12-8-14-19(3)25(32)34-5)10-6-7-11-18(2)13-9-15-20(4)26(33)36-27-24(31)23(30)22(29)21(16-28)35-27/h6-15,21-24,27-31H,16H2,1-5H3/b7-6+,12-8+,13-9+,17-10+,18-11+,19-14+,20-15+/t21-,22-,23+,24-,27+/m1/s1
InChIKey
ATQIQIBBBWQWOT-OMNKTTJZSA-N
Canonical SMILES
OC[C@H]1O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)OC)\C)\C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O
XLogP
3.487
Hydrogen Bond donors
(Lipinski's definition)
4
Hydrogen Bond Acceptors
(Lipinski's definition)
9
LipinskiFailures
1
Complexity of molecule
0.083
Number of heavy atoms
36
TPSA
(Topological Polar Surface Area) 
142.750 Å2
Source organisms

References

CAS
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