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Entry
CA01101                                                            

Classification
Carotenoid Name
(3S,4R,2'S)-4-Hydroxymyxol
IUPAC name (3S,4R,2'S)-3',4'-Didehydro-1',2'-dihydro-beta,psi-carotene-3,4,1',2'-tetrol
Formula
C40H56O4
Molecular Weight 
600.848 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12
Number of
conjugated multiple bonds 
12
Isomers 
InChI
InChI=1S/C40H56O4/c1-29(18-13-20-31(3)21-15-23-33(5)25-27-37(42)40(9,10)44)16-11-12-17-30(2)19-14-22-32(4)24-26-35-34(6)38(43)36(41)28-39(35,7)8/h11-27,36-38,41-44H,28H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,29-16+,30-17+,31-20+,32-22+,33-23+/t36-,37-,38-/m0/s1
InChIKey
BOVRCQYBOHNUIF-IMKWFFHKSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)[C@H](O)[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/[C@@H](C(O)(C)C)O)\C)\C
XLogP
9.621
Hydrogen Bond donors
(Lipinski's definition)
4
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
2
Complexity of molecule
0.060
Number of heavy atoms
44
TPSA
(Topological Polar Surface Area) 
80.920 Å2
Source organisms
Anabaena variabilis ATCC 29413 (Ref.527) - Cyanobacteria
References
  • Ref.527 : Shinichi Takaichi, Mari Mochimaru, and Takashi Maoka, Plant Cell Physiol. 47(2): 211–216 (2006), doi:10.1093/pcp/pci236, "Presence of Free Myxol and 4-Hydroxymyxol and Absence of Myxol Glycosides in Anabaena variabilis ATCC 29413, and Proposal of a Biosynthetic Pathway of Carotenoids".
  • CAS

    Links to other DB
    KEGG COMPOUND: C15932

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