Structure Database (LMSD)

Common Name
Bolusanthin
Systematic Name
3,5,7,3'-Tetrahydroxy-4'-methoxyisoflavone
Synonyms
LM ID
LMPK12050510
Formula
C16H14O7
Exact Mass
Calculate m/z
318.073955
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/

String Representations

InChiKey (Click to copy)
XCIMIGGTZKYBOR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H14O7/c1-22-12-3-2-8(4-10(12)18)16(21)7-23-13-6-9(17)5-11(19)14(13)15(16)20/h2-6,17-19,21H,7H2,1H3
SMILES (Click to copy)
C1(O)C=C(O)C2C(=O)C(O)(C3=CC(O)=C(OC)C=C3)COC=2C=1

Other Databases

CHEBI ID
187979
METABOLOMICS ID
FLIBHXNS0001
PubChem CID
188524

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 269.53
Topological Polar Surface Area 118.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 1.56
Molar Refractivity 78.64

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Updated at
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