Structure Database (LMSD)
Common Name
Eriosemaone C
Systematic Name
(S)-2',3',6'-Trihydroxy-8-prenyl-5'-(2,4-dihydroxyphenyl)-6'',6''-dimethylpyrano[2'',3'':7,6]flavanone
Synonyms
3D model of Eriosemaone C
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
XFFLLCTVQRLAND-VWLOTQADSA-N
InChi (Click to copy)
InChI=1S/C31H30O8/c1-15(2)5-7-19-29-16(9-10-31(3,4)39-29)11-21-23(34)14-25(38-30(19)21)26-27(36)20(13-24(35)28(26)37)18-8-6-17(32)12-22(18)33/h5-6,8-13,25,32-33,35-37H,7,14H2,1-4H3/t25-/m0/s1
SMILES (Click to copy)
C12C=C3C=CC(C)(C)OC3=C(C/C=C(/C)\C)C=1O[C@H](C1C(O)=C(O)C=C(C3C(O)=CC(O)=CC=3)C=1O)CC2=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
39
Rings
5
Aromatic Rings
3
Rotatable Bonds
4
Van der Waals Molecular Volume
489.00
Topological Polar Surface Area
140.82
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
8
logP
6.57
Molar Refractivity
146.35
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Updated at
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