Structure Database (LMSD)

Common Name
Bichanin A 7-O-glucoside-6''-malonate
Systematic Name
Synonyms
LM ID
LMPK12050224
Formula
C25H24O13
Exact Mass
Calculate m/z
532.121695
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
VRCBYTZZZFFKEN-RBZNUJCTSA-N
InChi (Click to copy)
InChI=1S/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-13(6-15(26)20(16)21(14)30)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/t17-,22-,23+,24-,25-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O1)C1C=C(O)C2C(=O)C(C3C=CC(OC)=CC=3)=COC=2C=1

Other Databases

KEGG ID
C12625
CHEBI ID
28556
METABOLOMICS ID
FLIAABGS0006
PubChem CID
5282148

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 446.79
Topological Polar Surface Area 204.49
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 13
logP 3.00
Molar Refractivity 129.82

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Created at
-
Updated at
18th Oct 2021