Structure Database (LMSD)

Common Name
Quercetin 3-(6''-feruloylgalactoside)
Systematic Name
Synonyms
LM ID
LMPK12112256
Formula
C31H28O15
Exact Mass
Calculate m/z
640.142825
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)
PSBFVXDMNYDZMV-OVIBHWRASA-N
InChi (Click to copy)
InChI=1S/C31H28O15/c1-42-20-8-13(2-5-17(20)34)3-7-23(37)43-12-22-25(38)27(40)28(41)31(45-22)46-30-26(39)24-19(36)10-15(32)11-21(24)44-29(30)14-4-6-16(33)18(35)9-14/h2-11,22,25,27-28,31-36,38,40-41H,12H2,1H3/b7-3+/t22-,25+,27+,28-,31+/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](COC(/C=C/C3C=CC(O)=C(OC)C=3)=O)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FACGS0091
PubChem CID
11490636

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 4
Rotatable Bonds 9
Van der Waals Molecular Volume 536.99
Topological Polar Surface Area 248.11
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 4.06
Molar Refractivity 159.70

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Created at
-
Updated at
23rd Dec 2021