Structure Database (LMSD)

Common Name
Genistein 7-O-glucoside-6''-malonate
Systematic Name
Synonyms
LM ID
LMPK12050173
Formula
C24H22O13
Exact Mass
Calculate m/z
518.106045
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
FRAUJUKWSKMNJY-RSEYPYQYSA-N
InChi (Click to copy)
InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28)/t16-,21-,22+,23-,24-/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(O)=CC=3)=COC=2C=1

Other Databases

KEGG ID
C16192
CHEBI ID
80372
METABOLOMICS ID
FLIAAAGS0008
PubChem CID
15934091

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 429.49
Topological Polar Surface Area 215.49
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 2.69
Molar Refractivity 124.93

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Created at
-
Updated at
18th Oct 2021