Structure Database (LMSD)

Common Name
(+)-Vestitol
Systematic Name
(3S)-3,4-Dihydro-3-(2-hydroxy-4-methoxyphenyl)-2H-1-benzopyran-7-ol
Synonyms
  • (3S)-Vestitol
LM ID
LMPK12080026
Formula
C16H16O4
Exact Mass
Calculate m/z
272.10486
Status
Active
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)
XRVFNNUXNVWYTI-LLVKDONJSA-N
InChi (Click to copy)
InChI=1S/C16H16O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-5,7-8,11,17-18H,6,9H2,1H3/t11-/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC[C@]([H])(C3=CC=C(OC)C=C3O)CC=2C=C1

Other Databases

KEGG ID
C10540
CHEBI ID
9971
METABOLOMICS ID
FLIC1LNS0003
PubChem CID
177149

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

Admin

Created at
-
Updated at
-