Structure Database (LMSD)

O HO HO HO HO O HO OH HO OH OH O HO O OH O
Common Name
6-C-Glucosylkaempferol 3-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12110325
Formula
C27H30O16
Exact Mass
Calculate m/z
610.15339
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
VHTOMBVVQFERBF-BOYIJROHSA-N
InChi (Click to copy)
InChI=1S/C27H30O16/c28-6-12-16(32)20(36)22(38)25(41-12)14-10(31)5-11-15(18(14)34)19(35)26(24(40-11)8-1-3-9(30)4-2-8)43-27-23(39)21(37)17(33)13(7-29)42-27/h1-5,12-13,16-17,20-23,25,27-34,36-39H,6-7H2/t12-,13-,16-,17-,20+,21+,22-,23-,25+,27+/m1/s1
SMILES (Click to copy)
C1(C2C=CC(O)=CC=2)=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(=O)C2C(O)=C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(O)=CC=2O1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL3FAADS0042
PubChem CID
102465134

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 284.57
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 16
logP 1.32
Molar Refractivity 145.73

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Created at
-
Updated at
22nd Dec 2021