Structure Database (LMSD)

Common Name
Herbacetin 3-glucuronide-8-glucoside
Systematic Name
Synonyms
LM ID
LMPK12113124
Formula
C27H28O18
Exact Mass
Calculate m/z
640.12757
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
RFUZUTYSTCEPEW-JQHPUGQPSA-N
InChi (Click to copy)
InChI=1S/C27H28O18/c28-6-11-13(32)15(34)18(37)26(41-11)43-21-10(31)5-9(30)12-14(33)23(20(42-22(12)21)7-1-3-8(29)4-2-7)44-27-19(38)16(35)17(36)24(45-27)25(39)40/h1-5,11,13,15-19,24,26-32,34-38H,6H2,(H,39,40)/t11-,13-,15+,16+,17+,18-,19-,24+,26+,27-/m1/s1
SMILES (Click to copy)
C1(O)=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFAGS0010
PubChem CID
13964101

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 515.62
Topological Polar Surface Area 310.87
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 18
logP 1.08
Molar Refractivity 147.97

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Created at
-
Updated at
23rd Nov 2021