Structure Database (LMSD)

Common Name
Mucronucarpan
Systematic Name
2,10-Dihydroxy-3,9-dimethoxypterocarpan
Synonyms
LM ID
LMPK12070067
Formula
C17H16O6
Exact Mass
Calculate m/z
316.09469
Status
Active
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/

String Representations

InChiKey (Click to copy)
VAQJBUHMKPFSRD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H16O6/c1-20-12-4-3-8-10-7-22-13-6-14(21-2)11(18)5-9(13)16(10)23-17(8)15(12)19/h3-6,10,16,18-19H,7H2,1-2H3
SMILES (Click to copy)
C1(OC)C(O)=CC2C3OC4=C(O)C(OC)=CC=C4C3COC=2C=1

Other Databases

METABOLOMICS ID
FLID2CNS0003
PubChem CID
44257454

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 268.32
Topological Polar Surface Area 81.52
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 3.01
Molar Refractivity 81.41

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Updated at
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