Structure Database (LMSD)

Common Name
8-C-Glucopyranosylgenistein 6''-O-apioside
Systematic Name
Synonyms
LM ID
LMPK12050164
Formula
C26H28O14
Exact Mass
Calculate m/z
564.14791
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)
HLCONXCNZYLRRC-VODXPUHMSA-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)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3OC[C@@](CO)(O)[C@H]3O)O2)C2OC=C(C3C=CC(O)=CC=3)C(=O)C=2C(O)=C1

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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Updated at
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