Structure Database (LMSD)

Common Name
Santal
Systematic Name
5,3',4'-Trihydroxy-7-methoxyisoflavone
Synonyms
LM ID
LMPK12050346
Formula
C16H12O6
Exact Mass
Calculate m/z
300.06339
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)
OEYQBKYISMRWQB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O6/c1-21-9-5-13(19)15-14(6-9)22-7-10(16(15)20)8-2-3-11(17)12(18)4-8/h2-7,17-19H,1H3
SMILES (Click to copy)
C1(OC)=CC2OC=C(C3C=CC(O)=C(O)C=3)C(=O)C=2C(O)=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Pterocarpus santalinus (#1071199)
Magnoliopsida (#3398)
Über Santal, Pterocarpin und Homo-pterocarpin, die farblosen Begleiter des Santalins (II. Mitteil.),
Berichte der deutschen chemischen Gesellschaft, 1935

Other Databases

HMDB ID
HMDB0033760
CHEBI ID
174860
METABOLOMICS ID
FLIABCNS0001
PubChem CID
9926336

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 247.20
Topological Polar Surface Area 100.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.49
Molar Refractivity 79.57

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Created at
-
Updated at
16th Nov 2021