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Entry
CA00228                                                            

Classification
Carotenoid Name
Myxol
IUPAC name (3R,2'S)-3',4'-Didehydro-1',2'-dihydro-beta,psi-carotene-3,1',2'-triol
Formula
C40H56O3
Molecular Weight 
584.848 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/C40H56O3/c1-30(18-13-20-32(3)21-15-23-34(5)25-27-38(42)40(9,10)43)16-11-12-17-31(2)19-14-22-33(4)24-26-37-35(6)28-36(41)29-39(37,7)8/h11-27,36,38,41-43H,28-29H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,30-16+,31-17+,32-20+,33-22+,34-23+/t36-,38+/m1/s1
InChIKey
JJPMVSRTRMLHST-XDLIQHAKSA-N
Canonical SMILES
O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/[C@@H](C(O)(C)C)O)\C)\C)\C)/C)/C)C
XLogP
10.378
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
2
Complexity of molecule
0.061
Number of heavy atoms
43
TPSA
(Topological Polar Surface Area) 
60.690 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
    31894-69-6
    Links to other DB
    LipidBank: VCA1101
    MassBank: CA000084
    ProCarDB: C1813

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