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Entry
CA00031                                                            

Classification
Carotenoid Name
4,4-(D-Glucopyranosyloxy)-4,4'-diapolycopene-4,4'-dioic acid diester
IUPAC name 4.4'-(D-Glucopyranosyloxy)-7',8'-dihydro-4,4'-diapo-psi,psi-carotene-4.4'-dioic acid-diester
Formula
C48H66O16
Molecular Weight 
899.008 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10 including two ketones (10 in total)
Number of
conjugated multiple bonds 
10 including two ketones (10 in total)
Isomers 
InChI
InChI=1S/C48H66O16/c1-9-37(49)59-27-35-39(51)41(53)43(55)47(61-35)63-45(57)33(7)25-15-23-31(5)21-13-19-29(3)17-11-12-18-30(4)20-14-22-32(6)24-16-26-34(8)46(58)64-48-44(56)42(54)40(52)36(62-48)28-60-38(50)10-2/h11-15,17-23,25-26,35-36,39-44,47-48,51-56H,9-10,16,24,27-28H2,1-8H3/b12-11+,19-13+,20-14+,23-15+,29-17+,30-18+,31-21+,32-22+,33-25+,34-26+/t35-,36-,39-,40-,41+,42+,43-,44-,47+,48+/m1/s1
InChIKey
OLBGWEOTCSDWAK-MGSRYUOASA-N
Canonical SMILES
CCC(=O)OC[C@H]1O[C@@H](OC(=O)/C(=C/CC/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](COC(=O)CC)[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
6.590
Hydrogen Bond donors
(Lipinski's definition)
6
Hydrogen Bond Acceptors
(Lipinski's definition)
16
LipinskiFailures
4
Complexity of molecule
0.292
Number of heavy atoms
64
TPSA
(Topological Polar Surface Area) 
245.040 Å2
Source organisms
References
  • Ref.133 : Richard, F. Taylor, Microbiological Reviews, Spet. 1984, pp. 181-198, "Bacterial Triterpenoids".
  • CAS
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