Structure Database (LMSD)

Common Name
Isoferreirin
Systematic Name
Synonyms
LM ID
LMPK12050503
Formula
C16H14O6
Exact Mass
Calculate m/z
302.07904
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)
VODZWHSRITUHNI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H14O6/c1-21-13-5-8(17)2-3-10(13)11-7-22-14-6-9(18)4-12(19)15(14)16(11)20/h2-6,11,17-19H,7H2,1H3
SMILES (Click to copy)
C1(O)=CC2OCC(C3=CC=C(O)C=C3OC)C(=O)C=2C(O)=C1

Other Databases

HMDB ID
HMDB0029491
CHEBI ID
174882
METABOLOMICS ID
FLIBALNS0005
PubChem CID
156743

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 260.74
Topological Polar Surface Area 98.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 2.46
Molar Refractivity 77.49

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Updated at
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