Structure Database (LMSD)

Common Name
Neovestitol
Systematic Name
2',4'-Dihydroxy-7-methoxyisoflavan
Synonyms
LM ID
LMPK12080029
Formula
C16H16O4
Exact Mass
Calculate m/z
272.10486
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavans [PK1208]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
IAYVKGXLPAEGDI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H16O4/c1-19-13-4-2-10-6-11(9-20-16(10)8-13)14-5-3-12(17)7-15(14)18/h2-5,7-8,11,17-18H,6,9H2,1H3
SMILES (Click to copy)
C1(OC)C=CC2CC(C3C=CC(O)=CC=3O)COC=2C=1

Other Databases

CHEBI ID
180149
METABOLOMICS ID
FLIC1LNS0006
PubChem CID
44257510

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 245.80
Topological Polar Surface Area 60.99
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.11
Molar Refractivity 75.20

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Updated at
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