Structure Database (LMSD)

Common Name
(3R)-3',8-Dihydroxyvestitol
Systematic Name
(3R)-7,8,2',3'-Tetrahydroxy-4'-methoxyisoflavan
Synonyms
LM ID
LMPK12080042
Formula
C16H16O6
Exact Mass
Calculate m/z
304.09469
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)
BPAJYCPZCVWTTL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H16O6/c1-21-12-5-3-10(13(18)15(12)20)9-6-8-2-4-11(17)14(19)16(8)22-7-9/h2-5,9,17-20H,6-7H2,1H3
SMILES (Click to copy)
C1(O)=C(O)C2OCC(C3C(O)=C(O)C(OC)=CC=3)CC=2C=C1

Other Databases

METABOLOMICS ID
FLIC3LNS0004
PubChem CID
14353659

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 263.38
Topological Polar Surface Area 101.45
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 2.52
Molar Refractivity 78.53

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Updated at
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