Structure Database (LMSD)

Common Name
6alpha-Hydroxymaackiain
Systematic Name
3,6α-Dihydroxy-8,9-methylenedioxypterocarpan
Synonyms
  • 6a-Hydroxyinermin
LM ID
LMPK12070133
Formula
C16H12O6
Exact Mass
Calculate m/z
300.06339
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Pterocarpans [PK1207]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Trifolium pratense (#57577)
Magnoliopsida (#3398)
6a-hydroxypterocarpans from red clover,
Phytochemistry, 1976

String Representations

InChiKey (Click to copy)
GLMPLZUBQDAZEN-JKSUJKDBSA-N
InChi (Click to copy)
InChI=1S/C16H12O6/c17-8-1-2-9-11(3-8)19-6-16(18)10-4-13-14(21-7-20-13)5-12(10)22-15(9)16/h1-5,15,17-18H,6-7H2/t15-,16+/m0/s1
SMILES (Click to copy)
C1(O)C=CC2[C@]3([H])OC4=CC5OCOC=5C=C4[C@]3(O)COC=2C=1

Other Databases

HMDB ID
HMDB0033720
METABOLOMICS ID
FLIDHXNS0008
PubChem CID
182285

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 5
Aromatic Rings 2
Rotatable Bonds 0
Van der Waals Molecular Volume 238.66
Topological Polar Surface Area 85.66
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 2.12
Molar Refractivity 73.92

Admin

Created at
-
Updated at
11th Jan 2022