Structure Database (LMSD)

OH HO OH OH OH O O O
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
LM ID
LMPK12140004
Formula
C31H30O8
Exact Mass
Calculate m/z
530.19407
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

CHEBI ID
73778
METABOLOMICS ID
FL2F18NC0001
PubChem CID
10459657

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

Admin

Created at
-
Updated at
-