Structure Database (LMSD)

Common Name
Sphaerosin
Systematic Name
7,4'-Dihydroxy-2',3'-dimethoxyisoflavan
Synonyms
  • Spherosin
LM ID
LMPK12080034
Formula
C17H18O5
Exact Mass
Calculate m/z
302.115425
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)
HHNUTZFOMIAQMX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H18O5/c1-20-16-13(5-6-14(19)17(16)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3
SMILES (Click to copy)
C1(O)C=CC2CC(C3C=CC(O)=C(OC)C=3OC)COC=2C=1

Other Databases

HMDB ID
HMDB0038128
CHEBI ID
173259
METABOLOMICS ID
FLIC1LNS0012
PubChem CID
176471

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 271.89
Topological Polar Surface Area 70.22
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.12
Molar Refractivity 81.75

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Updated at
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