Structure Database (LMSD)

Common Name
Matteuorienate C
Systematic Name
5,7-Dihydroxy-6,8-di-C-methylflavone 7-[6''-(3-hydroxy-3-methylglutaryl)glucoside]
Synonyms
LM ID
LMPK12110145
Formula
C29H32O13
Exact Mass
Calculate m/z
588.184295
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)
KMYUBNLNPRIIHP-BFMJGJGLSA-N
InChi (Click to copy)
InChI=1S/C29H32O13/c1-13-22(34)21-16(30)9-17(15-7-5-4-6-8-15)40-27(21)14(2)26(13)42-28-25(37)24(36)23(35)18(41-28)12-39-20(33)11-29(3,38)10-19(31)32/h4-9,18,23-25,28,34-38H,10-12H2,1-3H3,(H,31,32)/t18-,23-,24+,25-,28+,29?/m1/s1
SMILES (Click to copy)
C1C=CC=CC=1C1=CC(=O)C2C(O)=C(C)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC(O)(C)CC(O)=O)=O)O3)=C(C)C=2O1

Other Databases

METABOLOMICS ID
FL3FA9GM0002
PubChem CID
10393571

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 4
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 515.99
Topological Polar Surface Area 215.49
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 4.03
Molar Refractivity 148.49

Admin

Created at
-
Updated at
29th Nov 2021