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Entry
CA00904                                                            

Classification
Carotenoid Name
Crocetin gentiobiosyl neapolitanosyl ester
IUPAC name 8-beta-Gentiobiosyl-8'-beta-neapolitanosyl 8,8'-diapocarotene-8,8'-dioate
Formula
C50H74O29
Molecular Weight 
1139.092 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 including two carboxylic acid neapolitanosyl esters (9 in total)
Number of
conjugated multiple bonds 
9 including two carboxylic acid neapolitanosyl esters (9 in total)
Isomers 
InChI
InChI=1S/C50H74O29/c1-20(11-7-13-22(3)44(68)78-49-42(67)37(62)32(57)27(75-49)18-70-46-39(64)34(59)29(54)24(15-51)72-46)9-5-6-10-21(2)12-8-14-23(4)45(69)79-50-43(77-48-41(66)36(61)31(56)26(17-53)74-48)38(63)33(58)28(76-50)19-71-47-40(65)35(60)30(55)25(16-52)73-47/h5-14,24-43,46-67H,15-19H2,1-4H3/b6-5+,11-7+,12-8+,20-9+,21-10+,22-13+,23-14+/t24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38+,39-,40-,41-,42-,43-,46-,47-,48+,49+,50+/m1/s1
InChIKey
KDMXTQFDDQQZKA-MMWWSJEESA-N
Canonical SMILES
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)OC(=O)/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]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)\C)\C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O
XLogP
-2.751
Hydrogen Bond donors
(Lipinski's definition)
17
Hydrogen Bond Acceptors
(Lipinski's definition)
29
LipinskiFailures
3
Complexity of molecule
0.346
Number of heavy atoms
79
TPSA
(Topological Polar Surface Area) 
470.350 Å2
Source organisms
Crocus neapolitanus  - Land plant: croccus
References

CAS
90332-59-5
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