Structure Database (LMSD)

Common Name
Dihydrostemonal
Systematic Name
6,11-Dihydroxy-2,3,9-trimethoxyrotenone
Synonyms
LM ID
LMPK12060053
Formula
C19H18O8
Exact Mass
Calculate m/z
374.10017
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)
LTXHCBITZGNQCV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H18O8/c1-23-8-4-10(20)16-14(5-8)26-18-15(17(16)21)9-6-12(24-2)13(25-3)7-11(9)27-19(18)22/h4-7,15,18-20,22H,1-3H3
SMILES (Click to copy)
C1(OC)=CC2OC3C(O)OC4C(=CC(OC)=C(OC)C=4)C3C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FLIFHXNS0003
PubChem CID
14427373

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 317.86
Topological Polar Surface Area 107.82
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 2.43
Molar Refractivity 93.35

Admin

Created at
-
Updated at
-