Structure Database (LMSD)

Common Name
Quercetin 3- (3''-p-coumarylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12112143
Formula
C30H26O14
Exact Mass
Calculate m/z
610.13226
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)
KKRGPGRSBFMOKP-IFPBDMCXSA-N
InChi (Click to copy)
InChI=1S/C30H26O14/c31-12-21-24(38)28(43-22(37)8-3-13-1-5-15(32)6-2-13)26(40)30(42-21)44-29-25(39)23-19(36)10-16(33)11-20(23)41-27(29)14-4-7-17(34)18(35)9-14/h1-11,21,24,26,28,30-36,38,40H,12H2/b8-3+/t21-,24-,26-,28+,30+/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](OC(/C=C/C4C=CC(O)=CC=4)=O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGL0058
PubChem CID
23265182

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 4
Rotatable Bonds 8
Van der Waals Molecular Volume 510.90
Topological Polar Surface Area 238.88
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 4.05
Molar Refractivity 153.15

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Created at
-
Updated at
3rd Jan 2022