Structure Database (LMSD)

Common Name
Genistein 7-O-(2''-p-coumaroylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12050176
Formula
C30H26O12
Exact Mass
Calculate m/z
578.14243
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)
NRJJZSQAAJJXTJ-DBOOEYPSSA-N
InChi (Click to copy)
InChI=1S/C30H26O12/c31-13-23-27(37)28(38)29(42-24(35)10-3-15-1-6-17(32)7-2-15)30(41-23)40-19-11-21(34)25-22(12-19)39-14-20(26(25)36)16-4-8-18(33)9-5-16/h1-12,14,23,27-34,37-38H,13H2/b10-3+/t23-,27-,28+,29-,30-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](OC(/C=C/C2C=CC(O)=CC=2)=O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C1C=C(O)C2C(=O)C(C3C=CC(O)=CC=3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAAAGS0011
PubChem CID
44257282

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 4
Rotatable Bonds 8
Van der Waals Molecular Volume 493.32
Topological Polar Surface Area 198.42
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 4.64
Molar Refractivity 149.82

Admin

Created at
-
Updated at
18th Oct 2021