Structure Database (LMSD)

Common Name
Maritimetin 6-(6''-acetylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12130010
Formula
C23H22O12
Exact Mass
Calculate m/z
490.11113
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Aurone flavonoids [PK1213]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
PGXKNQZGYHXZPC-FZFRBNDOSA-N
InChi (Click to copy)
InChI=1S/C23H22O12/c1-9(24)32-8-16-18(28)20(30)21(31)23(35-16)34-14-5-3-11-17(27)15(33-22(11)19(14)29)7-10-2-4-12(25)13(26)6-10/h2-7,16,18,20-21,23,25-26,28-31H,8H2,1H3/t16-,18-,20+,21-,23-/m1/s1
SMILES (Click to copy)
C12C(=O)C(=CC3C=C(O)C(O)=CC=3)OC=1C(O)=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O1)C=C2

Other Databases

METABOLOMICS ID
FL1A3CGS0002
PubChem CID
42607745

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 416.94
Topological Polar Surface Area 196.58
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 1.89
Molar Refractivity 117.81

Admin

Created at
-
Updated at
13th Sep 2021