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

Classification

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

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

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

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