Structure Database (LMSD)

Common Name
Quercetin 3-[2'''-(E)-caffeylsophoroside]-7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112160
Formula
C43H48O25
Exact Mass
Calculate m/z
964.248475
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)
CBQWFAOISQNPIK-XVNBXDOJSA-N
InChi (Click to copy)
InChI=1S/C43H48O25/c1-60-22-8-15(2-5-19(22)48)3-7-27(51)66-39-34(57)30(53)25(13-45)64-42(39)68-40-35(58)31(54)26(14-46)65-43(40)67-38-32(55)28-21(50)10-17(61-41-36(59)33(56)29(52)24(12-44)63-41)11-23(28)62-37(38)16-4-6-18(47)20(49)9-16/h2-11,24-26,29-31,33-36,39-50,52-54,56-59H,12-14H2,1H3/b7-3+
SMILES (Click to copy)
C1(OC2C(O)C(O)C(O)C(CO)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3OC(/C=C/C3C=CC(O)=C(OC)C=3)=O)C(=O)C=2C(O)=C1

Other Databases

HMDB ID
HMDB0040842
METABOLOMICS ID
FL5FACGL0075
PubChem CID
44259208

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 7
Aromatic Rings 4
Rotatable Bonds 15
Van der Waals Molecular Volume 807.77
Topological Polar Surface Area 410.55
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 25
logP 2.79
Molar Refractivity 231.16

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Updated at
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