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Entry
CA01153                                                            

Classification
Carotenoid Name
Strigyl acetate;
Acetylstrigol;
strigolactone
IUPAC name [(3E,3aR,5S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-5-yl] acetate
Formula
C21H24O7
Molecular Weight 
388.402 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/C21H24O7/c1-10-7-16(27-19(10)23)25-9-14-12-8-13-15(26-11(2)22)5-6-21(3,4)17(13)18(12)28-20(14)24/h7,9,12,15-16,18H,5-6,8H2,1-4H3/b14-9+/t12-,15+,16-,18+/m1/s1
InChIKey
AOHYMVJOAOUQHB-XDFQPYMHSA-N
Canonical SMILES
CC(=O)O[C@H]1CCC(C2=C1C[C@H]1[C@@H]2OC(=O)/C/1=C/O[C@@H]1OC(=O)C(=C1)C)(C)C
XLogP
2.118
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
7
LipinskiFailures
0
Complexity of molecule
0.365
Number of heavy atoms
28
TPSA
(Topological Polar Surface Area) 
88.130 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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