Structure Database (LMSD)

Common Name
Daidzein 7,4'-di-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12050017
Status
Active
Exact Mass
Calculate m/z
578.16356
Formula
C27H30O14
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
VWEWSCDQMVNOJP-IPOZFMEPSA-N
InChi (Click to copy)
InChI=1S/C27H30O14/c28-8-17-20(31)22(33)24(35)26(40-17)38-12-3-1-11(2-4-12)15-10-37-16-7-13(5-6-14(16)19(15)30)39-27-25(36)23(34)21(32)18(9-29)41-27/h1-7,10,17-18,20-29,31-36H,8-9H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C1C=CC2C(=O)C(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)=COC=2C=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FLIA1AGS0005
PubChem CID
171292

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 483.10
Topological Polar Surface Area 233.11
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 2.15
Molar Refractivity 142.92

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Created at
-
Updated at
25th Sep 2021