Structure Database (LMSD)

Common Name
Quercetin 7-O-(6-trans-caffeoyl)-beta-glucopyranosyl-(1->3)-alpha-rhamnopyranoside-3-O-beta-glucopyranoside
Systematic Name
Synonyms
LM ID
LMPK12112164
Formula
C42H46O24
Exact Mass
Calculate m/z
934.23791
Status
Active
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)
BAYNPTIBKPKGFB-XYCWGEMUSA-N
InChi (Click to copy)
InChI=1S/C42H46O24/c1-14-28(50)38(65-41-35(57)33(55)30(52)25(64-41)13-59-26(49)7-3-15-2-5-18(44)20(46)8-15)36(58)42(60-14)61-17-10-22(48)27-23(11-17)62-37(16-4-6-19(45)21(47)9-16)39(31(27)53)66-40-34(56)32(54)29(51)24(12-43)63-40/h2-11,14,24-25,28-30,32-36,38,40-48,50-52,54-58H,12-13H2,1H3/b7-3+/t14-,24+,25+,28-,29+,30+,32-,33-,34+,35+,36+,38+,40-,41-,42-/m0/s1
SMILES (Click to copy)
C1(O)C=C(O[C@H]2[C@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)/C=C/C4C=CC(O)=C(O)C=4)O3)[C@@H](O)[C@H](C)O2)C=C2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=12

Other Databases

METABOLOMICS ID
FL5FACGL0079
PubChem CID
101124105

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 7
Aromatic Rings 4
Rotatable Bonds 13
Van der Waals Molecular Volume 781.68
Topological Polar Surface Area 401.32
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 24
logP 3.23
Molar Refractivity 224.37

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Created at
-
Updated at
3rd Jan 2022