Structure Database (LMSD)

Common Name
8-C-Glucopyranosylgenistein 4'-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12050165
Formula
C27H30O15
Exact Mass
Calculate m/z
594.158475
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/

String Representations

InChiKey (Click to copy)
JFZPDGIBHZMFEB-HXMQERHASA-N
InChi (Click to copy)
InChI=1S/C27H30O15/c28-6-14-19(33)21(35)23(37)26(41-14)17-13(31)5-12(30)16-18(32)11(8-39-25(16)17)9-1-3-10(4-2-9)40-27-24(38)22(36)20(34)15(7-29)42-27/h1-5,8,14-15,19-24,26-31,33-38H,6-7H2/t14-,15-,19-,20-,21+,22+,23-,24-,26+,27-/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC=C(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FLIAAADS0001
PubChem CID
23846562

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 491.89
Topological Polar Surface Area 264.34
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 15
logP 1.61
Molar Refractivity 144.06

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Created at
-
Updated at
18th Oct 2021