Structure Database (LMSD)

Common Name
Kaempferol 3-robinobioside-7-alpha-L-arabinofuranoside
Systematic Name
Synonyms
LM ID
LMPK12111922
Formula
C32H38O19
Exact Mass
Calculate m/z
726.200735
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)
PWFGPIVPLXWWQL-YIVBLMRTSA-N
InChi (Click to copy)
InChI=1S/C32H38O19/c1-10-19(36)23(40)26(43)30(46-10)45-9-17-21(38)24(41)27(44)32(50-17)51-29-22(39)18-14(35)6-13(47-31-25(42)20(37)16(8-33)49-31)7-15(18)48-28(29)11-2-4-12(34)5-3-11/h2-7,10,16-17,19-21,23-27,30-38,40-44H,8-9H2,1H3/t10-,16-,17+,19-,20-,21-,23+,24-,25+,26+,27+,30+,31+,32-/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](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)O2)C(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](CO)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0087
PubChem CID
102444979

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 601.19
Topological Polar Surface Area 314.33
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 19
logP 2.20
Molar Refractivity 173.51

Admin

Created at
-
Updated at
11th Nov 2021