Structure Database (LMSD)

Common Name
12a-Hydroxypachyrrhizone
Systematic Name
Synonyms
LM ID
LMPK12060037
Formula
C20H14O8
Exact Mass
Calculate m/z
382.06887
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Rotenoid flavonoids [PK1206]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
DDGYXSWHWAQNRQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H14O8/c1-23-18-16-9(2-3-24-16)4-10-17(18)28-15-7-25-12-6-14-13(26-8-27-14)5-11(12)20(15,22)19(10)21/h2-6,15,22H,7-8H2,1H3
SMILES (Click to copy)
C12OC=CC1=CC1C(=O)C3(O)C4=C(OCC3OC=1C=2OC)C=C1OCOC1=C4

Other Databases

HMDB ID
HMDB0030774
CHEBI ID
191831
METABOLOMICS ID
FLIFHXNF0005
PubChem CID
5318311

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 6
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 307.80
Topological Polar Surface Area 103.03
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 8
logP 2.58
Molar Refractivity 94.36

Admin

Created at
-
Updated at
-