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Entry
CA00020                                                            

Classification
Carotenoid Name
Diapolycopenedioic acid diglucosyl ester
IUPAC name 4,4'-Di(beta-D-glucopyranosyl)-4,4'-diapo-psi,psi-carotene-4,4'-dioate
Formula
C42H56O14
Molecular Weight 
784.868 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13 including two ketones (13 in total)
Number of
conjugated multiple bonds 
13 including two ketones (13 in total)
Isomers 
InChI
InChI=1S/C42H56O14/c1-25(15-9-17-27(3)19-11-21-29(5)39(51)55-41-37(49)35(47)33(45)31(23-43)53-41)13-7-8-14-26(2)16-10-18-28(4)20-12-22-30(6)40(52)56-42-38(50)36(48)34(46)32(24-44)54-42/h7-22,31-38,41-50H,23-24H2,1-6H3/b8-7+,15-9+,16-10+,19-11+,20-12+,25-13+,26-14+,27-17+,28-18+,29-21+,30-22+/t31-,32-,33-,34-,35+,36+,37-,38-,41+,42+/m1/s1
InChIKey
ZVGZSPSYISRPRS-OKRWTFKHSA-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=C/C=C(/C=C/C=C(/C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)\C)\C)\C)/C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O
XLogP
5.420
Hydrogen Bond donors
(Lipinski's definition)
8
Hydrogen Bond Acceptors
(Lipinski's definition)
14
LipinskiFailures
4
Complexity of molecule
0.339
Number of heavy atoms
56
TPSA
(Topological Polar Surface Area) 
232.900 Å2
Source organisms

References

CAS
70240-66-3
Links to other DB
KNApSAcK: C00023146

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