Structure Database (LMSD)

Common Name
2'-Hydroxydaidzein 7,4'-di-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12050065
Formula
C27H30O15
Exact Mass
Calculate m/z
594.158475
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)
DNPGZHRLHFUCNR-IPOZFMEPSA-N
InChi (Click to copy)
InChI=1S/C27H30O15/c28-7-17-20(32)22(34)24(36)26(41-17)39-10-1-3-12(15(30)5-10)14-9-38-16-6-11(2-4-13(16)19(14)31)40-27-25(37)23(35)21(33)18(8-29)42-27/h1-6,9,17-18,20-30,32-37H,7-8H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=CC2C(=O)C(C3C(O)=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIA1LGS0002
PubChem CID
101429703

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 491.89
Topological Polar Surface Area 253.34
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 1.86
Molar Refractivity 144.58

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Created at
-
Updated at
25th Sep 2021