Structure Database (LMSD)

Common Name
8-C-Glucopyranosylgenistein 6''-O-apioside
Systematic Name
5,7,4'-Trihydroxyisoflavone 8-C-[apiosyl-(1->6)-glucoside]
Synonyms
LM ID
LMPK12050164
Formula
C26H28O14
Exact Mass
Calculate m/z
564.147911
Status
Curated
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/
Pueraria montana var. lobata (#3893)
Magnoliopsida (#3398)
Studies on the Constituents of Pueraria lobata. III. Isoflavonoids and Related Compounds in the Roots and the Voluble Stems,
Chem Pharm Bull (Tokyo), 1987

String Representations

InChiKey (Click to copy)
HLCONXCNZYLRRC-ZPEAZOOVSA-N
InChi (Click to copy)
InChI=1S/C26H28O14/c27-8-26(36)9-39-25(24(26)35)38-7-15-19(32)20(33)21(34)23(40-15)17-14(30)5-13(29)16-18(31)12(6-37-22(16)17)10-1-3-11(28)4-2-10/h1-6,15,19-21,23-25,27-30,32-36H,7-9H2/t15-,19-,20+,21-,23+,24+,25-,26+/m1/s1
SMILES (Click to copy)
OC1C=CC(=CC=1)C1C(C2C(=CC(=C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@@H]([C@](CO4)(O)CO)O)O3)C=2OC=1)O)O)=O

Other Databases

CHEBI ID
186741
METABOLOMICS ID
FLIAAACS0003
PubChem CID
44257271

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 465.80
Topological Polar Surface Area 244.11
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 2.32
Molar Refractivity 137.45

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Created at
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Updated at
18th Aug 2025