Structure Database (LMSD)

Common Name
Unanisoflavan
Systematic Name
Synonyms
LM ID
LMPK12080009
Formula
C22H26O5
Exact Mass
Calculate m/z
370.178025
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)
VNLILVLACYXYJO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H26O5/c1-6-22(2,3)17-11-16(20(25-4)19(24)21(17)26-5)14-9-13-7-8-15(23)10-18(13)27-12-14/h6-8,10-11,14,23-24H,1,9,12H2,2-5H3
SMILES (Click to copy)
C1(O)C=CC2CC(C3=CC(C(C)(C=C)C)=C(OC)C(O)=C3OC)COC=2C=1

Other Databases

CHEBI ID
186260
METABOLOMICS ID
FLIC1LNI0003
PubChem CID
15838234

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 355.75
Topological Polar Surface Area 70.22
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 4.58
Molar Refractivity 104.97

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Updated at
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