Structure Database (LMSD)

Common Name
Kaempferol 3-rutinoside-7-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12111769
Formula
C33H38O21
Exact Mass
Calculate m/z
770.190565
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)
AVISVHAJGJXBKQ-UMULLHGQSA-N
InChi (Click to copy)
InChI=1S/C33H38O21/c1-9-17(36)20(39)24(43)31(49-9)48-8-15-18(37)21(40)25(44)33(52-15)53-28-19(38)16-13(35)6-12(7-14(16)51-27(28)10-2-4-11(34)5-3-10)50-32-26(45)22(41)23(42)29(54-32)30(46)47/h2-7,9,15,17-18,20-26,29,31-37,39-45H,8H2,1H3,(H,46,47)/t9-,15+,17-,18+,20+,21-,22-,23-,24+,25+,26+,29-,31+,32+,33-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGL0047
PubChem CID
44258841

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 633.43
Topological Polar Surface Area 351.63
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 21
logP 1.65
Molar Refractivity 180.09

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Created at
-
Updated at
24th Sep 2021