Structure Database (LMSD)

Common Name
Quercetin 3-sophoroside-7-(6''-(E)-caffeoylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12112270
Formula
C42H46O25
Exact Mass
Calculate m/z
950.232825
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)
RDOITNGZSUKMKE-CRRLGHPZSA-N
InChi (Click to copy)
InChI=1S/C42H46O25/c43-11-23-28(51)32(55)36(59)41(63-23)67-39-34(57)29(52)24(12-44)64-42(39)66-38-31(54)27-21(49)9-16(10-22(27)62-37(38)15-3-5-18(46)20(48)8-15)61-40-35(58)33(56)30(53)25(65-40)13-60-26(50)6-2-14-1-4-17(45)19(47)7-14/h1-10,23-25,28-30,32-36,39-49,51-53,55-59H,11-13H2/b6-2+/t23-,24-,25-,28-,29-,30-,32+,33+,34+,35-,36-,39-,40-,41+,42+/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=C(O)C=4)=O)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FACGS0117
PubChem CID
44259314

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 7
Aromatic Rings 4
Rotatable Bonds 14
Van der Waals Molecular Volume 790.47
Topological Polar Surface Area 421.55
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 25
logP 2.48
Molar Refractivity 226.27

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Created at
-
Updated at
10th Dec 2021