Structure Database (LMSD)

OH HO O HO OH OH OH O O OH HO HO HO OH O O O O OH OH O
Common Name
Quercetin 3-sophoroside-7-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12112119
Formula
C33H40O21
Exact Mass
Calculate m/z
772.206215
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
CAXLTZYEJPQCKD-SBQRELSASA-N
InChi (Click to copy)
InChI=1S/C33H40O21/c1-9-19(39)23(43)26(46)31(48-9)49-11-5-14(38)18-15(6-11)50-28(10-2-3-12(36)13(37)4-10)29(22(18)42)53-33-30(25(45)21(41)17(8-35)52-33)54-32-27(47)24(44)20(40)16(7-34)51-32/h2-6,9,16-17,19-21,23-27,30-41,43-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,30+,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)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL5FACGL0034
PubChem CID
102085574

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 636.07
Topological Polar Surface Area 354.79
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 21
logP 1.55
Molar Refractivity 181.69

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Created at
-
Updated at
10th Dec 2021