Structure Database (LMSD)

Common Name
Isorhamnetin 3-[2''-(4'''-acetylrhamnosyl)-gentiobioside]
Systematic Name
Synonyms
  • Quercetin 3'-methyl ether 3-[2''-(4'''-acetylrhamnosyl)-gentiobioside]
LM ID
LMPK12112389
Formula
C36H44O22
Exact Mass
Calculate m/z
828.23243
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)
VJEVXTUVNQQJJL-LDLULOGXSA-N
InChi (Click to copy)
InChI=1S/C36H44O22/c1-11-30(53-12(2)38)27(47)29(49)35(52-11)58-33-26(46)23(43)20(10-51-34-28(48)25(45)22(42)19(9-37)55-34)56-36(33)57-32-24(44)21-16(41)7-14(39)8-18(21)54-31(32)13-4-5-15(40)17(6-13)50-3/h4-8,11,19-20,22-23,25-30,33-37,39-43,45-49H,9-10H2,1-3H3/t11-,19+,20+,22+,23+,25-,26-,27-,28+,29+,30-,33+,34+,35-,36-/m0/s1
SMILES (Click to copy)
C1C=C(O)C(OC)=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](C)O3)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FADGS0032
PubChem CID
100953253

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 6
Aromatic Rings 3
Rotatable Bonds 12
Van der Waals Molecular Volume 694.12
Topological Polar Surface Area 349.86
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 22
logP 2.78
Molar Refractivity 196.03

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Created at
-
Updated at
25th Nov 2021