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Entry
CA00967                                                            

Classification
Carotenoid Name
Pyrrhoxanthinol 5,8-furanoxide
IUPAC name (3S,5R,6S,3'R)-5,8-Epoxy-3,3'-dihydroxy-6,7,7',8'-tetradehydro-5,6,7,8-tetrahydro-12',13',20'-trinor-beta,beta-caroten-19,11-olide
Formula
C37H46O5
Molecular Weight 
570.738 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
7 including one lacone (7 in total)
Number of
conjugated multiple bonds 
10 including one lactone (10 in total)
Isomers 
  • Constitutional isomer: CA00573
  • InChI
    InChI=1S/C37H46O5/c1-24(15-16-31-26(3)18-27(38)21-35(31,4)5)13-11-9-10-12-14-25(2)17-29-19-30(34(40)41-29)32-20-33-36(6,7)22-28(39)23-37(33,8)42-32/h9-14,17,19-20,27-28,32,38-39H,18,21-23H2,1-8H3/b11-9+,12-10+,24-13+,25-14+,29-17-/t27-,28+,32?,37-/m1/s1
    InChIKey
    ZXVDYXHNDNZGKI-RDJWZEDXSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C\C=C(\C=C/1\C=C(C(=O)O1)C1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)/C)/C#CC1=C(C)C[C@H](CC1(C)C)O
    XLogP
    6.336
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    5
    LipinskiFailures
    1
    Complexity of molecule
    0.352
    Number of heavy atoms
    42
    TPSA
    (Topological Polar Surface Area) 
    75.990 Å2
    Source organisms
    Corbicula japonica (Ref.221) - Shellfish: bivalve
    Sarcophyton elegans (Ref.311) - Soft coral
    References
  • Ref.221 : Maoka, Takashi; Fujiwara, Yasuhiro; Hashimoto, Keiji; Akimoto, Naoshige, Journal of Agricultural and Food Chemistry (2005), 53(21), 8357-8364. "Carotenoids in Three Species of Corbicula Clams, Corbicula japonica, Corbicula sandai, and Corbicula sp. (Chinese Freshwater Corbicula Clam)".
  • Ref.311 : Minh, Chau Van; Kiem, Phan Van; Nguyen, Hoai Nam; Nguyen, Xuan Cuong; Nguyen, Phuong Thao; Nguyen, Hai Dang; Quang, Tran Hong; Nguyen, Tien Dat; Thung, Do Cong; Thuy, Dinh Thi Thuy, Tap Chi Hoa Hoc (2010), 48(5), 627-631., "Carotenoids from the soft coral Sarcophyton elegans".
  • CAS
    -
    Links to other DB
    MassBank: CA000098

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