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Entry
CA00940                                                            

Classification
Carotenoid Name
7,8 (or 7',8')-Dihydrosarcinaxanthin
IUPAC name 2'-(4-Hydroxy-3-methylbut-2-enyl)-2-(3-methylbut-2-enyl)-7,8-dihydro-epsilon,epsilon-caroten-18-ol
Formula
C50H74O2
Molecular Weight 
707.092 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8
Number of
conjugated multiple bonds 
8
Isomers 
  • Constitutional isomer: CA00969, CA01194, CA00930
  • InChI
    InChI=1S/C50H74O2/c1-37(2)23-29-45-32-28-44(36-52)48(50(45,11)12)34-26-41(6)22-16-20-39(4)18-14-13-17-38(3)19-15-21-40(5)25-33-47-43(8)27-31-46(49(47,9)10)30-24-42(7)35-51/h13-25,27-28,33,45-48,51-52H,26,29-32,34-36H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,38-17+,39-18+,40-21+,41-22+,42-24+
    InChIKey
    MSJWGAGMECPCRZ-KHWOCVRXSA-N
    Canonical SMILES
    OC/C(=C/CC1CC=C(C(C1(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CCC1C(=CCC(C1(C)C)CC=C(C)C)CO)\C)\C)/C)/C)C)/C
    XLogP
    15.614
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.238
    Number of heavy atoms
    52
    TPSA
    (Topological Polar Surface Area) 
    40.460 Å2
    Source organisms
    Micrococcus luteus  - Actinobacteria: normal inhabitant of human, same as Micrococcus lysodeikticus
    References

    CAS
    1352030-42-2
    Links to other DB

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