Structure Database (LMSD)

Common Name
Quercetin 3-sophoroside-7-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12112120
Formula
C33H38O23
Exact Mass
Calculate m/z
802.180395
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)
MBLCMVKVVNMTFV-MYTTYURUSA-N
InChi (Click to copy)
InChI=1S/C33H38O23/c34-6-14-17(39)20(42)24(46)32(52-14)56-29-22(44)18(40)15(7-35)53-33(29)54-27-19(41)16-12(38)4-9(50-31-25(47)21(43)23(45)28(55-31)30(48)49)5-13(16)51-26(27)8-1-2-10(36)11(37)3-8/h1-5,14-15,17-18,20-25,28-29,31-40,42-47H,6-7H2,(H,48,49)/t14-,15-,17-,18-,20+,21+,22+,23+,24-,25-,28+,29-,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](C(=O)O)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

Other Databases

METABOLOMICS ID
FL5FACGL0035
PubChem CID
101920704

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 651.01
Topological Polar Surface Area 392.09
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 23
logP 0.62
Molar Refractivity 183.66

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Created at
-
Updated at
25th Nov 2021