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Entry
CA01155                                                            

Classification
Carotenoid Name
Orobanchol;
strigolactone
IUPAC name (3E,3aS,4S,8bS)-4-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
Formula
C19H22O6
Molecular Weight 
346.366 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
2 including one ketone and 2 including one ketone (4 in total)
Number of
conjugated multiple bonds 
2 including one ketone and 2 including one ketone (4 in total)
Isomers 
InChI
InChI=1S/C19H22O6/c1-9-7-12(24-17(9)21)23-8-11-13-15(20)10-5-4-6-19(2,3)14(10)16(13)25-18(11)22/h7-8,12-13,15-16,20H,4-6H2,1-3H3/b11-8+/t12-,13+,15-,16+/m1/s1
InChIKey
CDBBMEYPRMUMTR-RZXXLYMMSA-N
Canonical SMILES
O=C1O[C@H]2[C@@H](/C/1=C\O[C@@H]1OC(=O)C(=C1)C)[C@@H](C1=C2C(C)(C)CCC1)O
XLogP
1.800
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
6
LipinskiFailures
0
Complexity of molecule
0.404
Number of heavy atoms
25
TPSA
(Topological Polar Surface Area) 
82.060 Å2
Source organisms
Arbuscular mycorrhizal (Ref.594) - Fungi: mycorrhizal fungus
References
  • Ref.594 : Kohki AKIYAMA, Bioscience, Biotechnology, and Biochemistry, 71:6, 1405-1414, DOI: 10.1271/bbb.70023, "Chemical Identification and Functional Analysis of Apocarotenoids Involved in the Development of Arbuscular Mycorrhizal Symbiosis".
  • CAS

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