Structure Database (LMSD)

HO OH OH O O
Common Name
Sophoraisoflavanone C
Systematic Name
Synonyms
LM ID
LMPK12050474
Formula
C30H36O5
Exact Mass
Calculate m/z
476.256275
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

String Representations

InChiKey (Click to copy)
GWXRDVXVNDTQKV-KEBDBYFISA-N
InChi (Click to copy)
InChI=1S/C30H36O5/c1-18(2)7-6-8-20(5)10-11-22-15-21(12-14-25(22)31)24-17-35-27-16-26(32)23(13-9-19(3)4)29(33)28(27)30(24)34/h7,9-10,12,14-16,24,31-33H,6,8,11,13,17H2,1-5H3/b20-10+
SMILES (Click to copy)
C1(O)C(C/C=C(\C)/C)=C(O)C2C(=O)C(C3=CC(C/C=C(/CC/C=C(/C)\C)\C)=C(O)C=C3)COC=2C=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FLIBAANI0002
PubChem CID
14630493

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 3
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 486.23
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 7.19
Molar Refractivity 140.20

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Created at
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Updated at
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