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Entry
CA00889                                                            

Classification
Carotenoid Name
Crocetin;
α-Crocetin;
alpha-Crocetin
IUPAC name 8,8'-Diapocarotene-8,8'-dioic acid
Formula
C20H24O4
Molecular Weight 
328.392 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
  • Yellow food coloring (Ref.468).
  • Number of
    conjugated double bonds 
    9 including two carboxylic acids (9 in total)
    Number of
    conjugated multiple bonds 
    9 including carboxylic acid and carboxylic acid glucoside ester (9 in total)
    Isomers 
    InChI
    InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+
    InChIKey
    PANKHBYNKQNAHN-MQQNZMFNSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O)/C)/C)/C=C/C=C(/C(=O)O)\C
    XLogP
    4.472
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    4
    LipinskiFailures
    0
    Complexity of molecule
    0.000
    Number of heavy atoms
    24
    TPSA
    (Topological Polar Surface Area) 
    74.600 Å2
    Source organisms

    References
  • Ref.468 : Gerard P. Moss, Herbert Baxter, J.B. Harborne, Gerald P. Moss, CRC Press; 1 edition (February 15, 1993), ISBN-10: 0850667364, ISBN-13: 978-0850667363, "Phytochemical Dictionary: A Handbook of Bioactive Compounds from Plants".
  • CAS
    27876-94-4
    Links to other DB
    KNApSAcK: C00003768
    LipidBank: VCA1141

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