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Entry
CA00905                                                            

Classification
Carotenoid Name
Crocetin dineapolitanosyl ester
IUPAC name Di-beta-neapolitanosyl-8,8'-diapocarotene-8,8'-dioate
Formula
C56H84O34
Molecular Weight 
1301.232 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 
10 including one ketone and one aldehyde (10 in total)
Isomers 
InChI
InChI=1S/C56H84O34/c1-21(11-7-13-23(3)49(77)89-55-47(87-53-45(75)39(69)33(63)27(17-59)83-53)41(71)35(65)29(85-55)19-79-51-43(73)37(67)31(61)25(15-57)81-51)9-5-6-10-22(2)12-8-14-24(4)50(78)90-56-48(88-54-46(76)40(70)34(64)28(18-60)84-54)42(72)36(66)30(86-56)20-80-52-44(74)38(68)32(62)26(16-58)82-52/h5-14,25-48,51-76H,15-20H2,1-4H3/b6-5+,11-7+,12-8+,21-9+,22-10+,23-13+,24-14+/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,47-,48-,51-,52-,53+,54+,55+,56+/m1/s1
InChIKey
DVFYCWHFXBGIOE-DXQMVXQGSA-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[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)\C)\C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O
XLogP
-4.288
Hydrogen Bond donors
(Lipinski's definition)
20
Hydrogen Bond Acceptors
(Lipinski's definition)
34
LipinskiFailures
3
Complexity of molecule
0.345
Number of heavy atoms
90
TPSA
(Topological Polar Surface Area) 
549.500 Å2
Source organisms
Crocus neapolitanus  - Land plant: croccus
References

CAS
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