Structure Database (LMSD)

Common Name
Quercetagetin 3,7-diglucoside
Systematic Name
Synonyms
LM ID
LMPK12112891
Formula
C27H30O18
Exact Mass
Calculate m/z
642.14322
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
RITGTALMSVHEIN-DACDWZHXSA-N
InChi (Click to copy)
InChI=1S/C27H30O18/c28-5-12-16(33)20(37)22(39)26(43-12)42-11-4-10-14(18(35)15(11)32)19(36)25(24(41-10)7-1-2-8(30)9(31)3-7)45-27-23(40)21(38)17(34)13(6-29)44-27/h1-4,12-13,16-17,20-23,26-35,37-40H,5-6H2/t12-,13-,16-,17-,20+,21+,22-,23-,26-,27+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1O

Other Databases

METABOLOMICS ID
FL5FECGL0002
PubChem CID
102574990

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 518.26
Topological Polar Surface Area 314.03
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 18
logP 0.97
Molar Refractivity 149.58

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Created at
-
Updated at
1st Dec 2021