Structure Database (LMSD)

Common Name
Isorhamnetin 3-xylosylrhamnosyl-(1->6)-galactoside
Systematic Name
Synonyms
LM ID
LMPK12112325
Formula
C33H40O20
Exact Mass
Calculate m/z
756.2113
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)
ILXMQEHIRWMDII-QVEKISJISA-N
InChi (Click to copy)
InChI=1S/C33H40O20/c1-10-28(52-32-25(43)20(38)15(37)8-47-32)24(42)27(45)31(49-10)48-9-18-21(39)23(41)26(44)33(51-18)53-30-22(40)19-14(36)6-12(34)7-17(19)50-29(30)11-3-4-13(35)16(5-11)46-2/h3-7,10,15,18,20-21,23-28,31-39,41-45H,8-9H2,1-2H3/t10-,15+,18+,20-,21-,23-,24-,25+,26+,27+,28-,31+,32-,33-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(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]5[C@H](O)[C@@H](O)[C@H](O)CO5)[C@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FADGA0011
PubChem CID
44259340

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 627.28
Topological Polar Surface Area 323.56
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 20
logP 2.56
Molar Refractivity 179.97

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Created at
-
Updated at
4th Oct 2021