Structure Database (LMSD)

Common Name
Herbacetin 3-rhamnoside-8-glucoside
Systematic Name
Synonyms
LM ID
LMPK12113140
Formula
C27H30O16
Exact Mass
Calculate m/z
610.15339
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)
ZBCIMVCVGORQFA-ZGQVXQITSA-N
InChi (Click to copy)
InChI=1S/C27H30O16/c1-8-15(32)18(35)20(37)26(39-8)43-25-17(34)14-11(30)6-12(31)23(24(14)41-22(25)9-2-4-10(29)5-3-9)42-27-21(38)19(36)16(33)13(7-28)40-27/h2-6,8,13,15-16,18-21,26-33,35-38H,7H2,1H3/t8-,13+,15-,16+,18+,19-,20+,21+,26-,27-/m0/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)C(=O)C2C(O)=CC(O)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=2O1

Other Databases

METABOLOMICS ID
FL5FFAGS0026
PubChem CID
101714436

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 500.68
Topological Polar Surface Area 273.57
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 2.01
Molar Refractivity 146.01

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Created at
-
Updated at
12th Nov 2021