Structure Database (LMSD)

Common Name
Quercetin 3-(2'''-feruloylsophoroside)
Systematic Name
Synonyms
LM ID
LMPK12112259
Formula
C37H38O20
Exact Mass
Calculate m/z
802.19565
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)
BYEFUYPJCOTACA-TXWHVLLVSA-N
InChi (Click to copy)
InChI=1S/C37H38O20/c1-51-21-8-14(2-5-18(21)42)3-7-25(45)55-34-30(49)27(46)23(12-38)53-36(34)57-35-31(50)28(47)24(13-39)54-37(35)56-33-29(48)26-20(44)10-16(40)11-22(26)52-32(33)15-4-6-17(41)19(43)9-15/h2-11,23-24,27-28,30-31,34-44,46-47,49-50H,12-13H2,1H3/b7-3+/t23-,24-,27-,28-,30+,31+,34-,35-,36+,37+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](OC(/C=C/C5C=CC(O)=C(OC)C=5)=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
FL5FACGS0106
PubChem CID
44259303

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 6
Aromatic Rings 4
Rotatable Bonds 12
Van der Waals Molecular Volume 672.38
Topological Polar Surface Area 329.33
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 20
logP 3.60
Molar Refractivity 195.38

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Created at
-
Updated at
10th Dec 2021