Structure Database (LMSD)

Common Name
Maritimein
Systematic Name
Synonyms
LM ID
LMPK12130009
Formula
C21H20O11
Exact Mass
Calculate m/z
448.100565
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Main

Classification

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

String Representations

InChiKey (Click to copy)
SYRURBPRFQUYQS-GHNMMOQISA-N
InChi (Click to copy)
InChI=1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2/t14-,16-,18+,19-,21-/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](CO)O1)C=C2

References

Taxonomy Information

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

Other Databases

Wikipedia
Maritimein
METABOLOMICS ID
FL1A3CGS0001
PubChem CID
3083594

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 376.19
Topological Polar Surface Area 190.51
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 1.32
Molar Refractivity 108.26

Admin

Created at
-
Updated at
13th Oct 2021