Structure Database (LMSD)

Common Name
Quercetin 3-sambubioside
Systematic Name
Synonyms
LM ID
LMPK12112090
Formula
C26H28O16
Exact Mass
Calculate m/z
596.13774
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)
NKFZLEYLWAFYEH-MSDSYHKSSA-N
InChi (Click to copy)
InChI=1S/C26H28O16/c27-6-15-18(34)20(36)24(42-25-21(37)17(33)13(32)7-38-25)26(40-15)41-23-19(35)16-12(31)4-9(28)5-14(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,13,15,17-18,20-21,24-34,36-37H,6-7H2/t13-,15?,17?,18-,20?,21-,24?,25+,26+/m1/s1
SMILES (Click to copy)

Other Databases

METABOLOMICS ID
FL5FACGL0005
PubChem CID
44259140

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 483.38
Topological Polar Surface Area 273.57
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 1.97
Molar Refractivity 141.30

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Updated at
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