Structure Database (LMSD)

Common Name
Quercetagetin 7-methyl ether 3-cellobioside
Systematic Name
Synonyms
LM ID
LMPK12112967
Formula
C28H32O18
Exact Mass
Calculate m/z
656.15887
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)
MUROWDSEICASRU-ZJJAXKQYSA-N
InChi (Click to copy)
InChI=1S/C28H32O18/c1-41-12-5-11-15(18(35)16(12)33)19(36)26(24(42-11)8-2-3-9(31)10(32)4-8)46-28-23(40)21(38)25(14(7-30)44-28)45-27-22(39)20(37)17(34)13(6-29)43-27/h2-5,13-14,17,20-23,25,27-35,37-40H,6-7H2,1H3/t13-,14-,17-,20+,21-,22-,23-,25-,27+,28+/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]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](CO)O2)C(=O)C2C(O)=C(O)C(OC)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FECGS0063
PubChem CID
100978778

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 535.56
Topological Polar Surface Area 303.03
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 18
logP 1.63
Molar Refractivity 154.37

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Created at
-
Updated at
21st Dec 2021