Structure Database (LMSD)

Common Name
Quercetin 3-gentiobioside-7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112121
Formula
C33H40O22
Exact Mass
Calculate m/z
788.20113
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)
YPWUHQOSVLBEID-GZIDCZEMSA-N
InChi (Click to copy)
InChI=1S/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)49-8-17-21(41)25(45)28(48)33(54-17)55-30-22(42)18-13(38)4-10(50-32-27(47)24(44)20(40)16(7-35)53-32)5-14(18)51-29(30)9-1-2-11(36)12(37)3-9/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,28-,31-,32-,33+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(O)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](CO)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGL0036
PubChem CID
10123333

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 644.86
Topological Polar Surface Area 375.02
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 22
logP 0.81
Molar Refractivity 183.60

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Created at
-
Updated at
25th Nov 2021