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Carotenoids DB          Carotenoids DB: CA00902   
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Entry
CA00902                                                            
Classification
Carotenoid Name
Crocin 4;
Crocetin diglucosyl ester;
Dicrocin
IUPAC name Di-(beta-D-glucosyl)-8,8'-diapocarotene-8,8'-dioate
Formula
C32H44O14
Molecular Weight 
652.672 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 including two carboxylic acid glucosyl esters (9 in total)
Number of
conjugated multiple bonds 
9 including one carboxylic acid and one carboxylic acid glucosyl ester (9 in total)
Isomers 
  • Constitutional isomer: CA00901
    • InChI

    InChIKey

    Canonical SMILES

    XLogP
    1.860
    Hydrogen Bond donors
    (Lipinski's definition)
    8
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    14
    LipinskiFailures
    3
    Complexity of molecule
    0.333
    Number of heavy atoms
    46
    TPSA
    (Topological Polar Surface Area) 
    232.900 Å2
    Reaction
  • Substrate: CR00304
  • Product: CR00310
    • Pathway
  • Pathway: CB000083
    • Major carotenoid information

    Minor carotenoid information

    Source organisms
    Gardenia Jasminoides (Ref.159) - Land plant: gardenia (Streptophyta - Rubiaceae)
    References
  • Ref.159: Coran, Silvia A.; Mulas, Stefano; Vasconi, Alessio, Journal of Chromatography A (2014), 1325, 221-226., "Profiling of components and validated determination of iridoids in Gardenia Jasminoides Ellis fruit by a high-​ performance-t​ hin-l​ ayer- chromatography/​ mass spectrometry approach".
    • CAS
    57710-64-2
    Links to other DB

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