Structure Database (LMSD)

Common Name
Medicarpin 3-O-(6'-malonylgluclside)
Systematic Name
Synonyms
LM ID
LMPK12070006
Formula
C25H26O12
Exact Mass
Calculate m/z
518.14243
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/

String Representations

InChiKey (Click to copy)
BQAJKXKYTQTBDK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O12/c1-32-11-2-4-13-15-9-33-16-7-12(3-5-14(16)24(15)36-17(13)6-11)35-25-23(31)22(30)21(29)18(37-25)10-34-20(28)8-19(26)27/h2-7,15,18,21-25,29-31H,8-10H2,1H3,(H,26,27)
SMILES (Click to copy)
O(C1OC(COC(CC(O)=O)=O)C(O)C(O)C1O)C1C=CC2C3OC4C=C(OC)C=CC=4C3COC=2C=1

Other Databases

HMDB ID
HMDB0038776
CHEBI ID
184506
METABOLOMICS ID
FLID1AGS0002
PubChem CID
44257430

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 5
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 441.82
Topological Polar Surface Area 176.65
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 12
logP 2.51
Molar Refractivity 125.10

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Updated at
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