Structure database (LMSD)

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LM IDLMPK12130009
Common NameMaritimein (W)
Systematic Name-
Synonyms-
Exact Mass
448.1006 (neutral)    Calculate m/z:
FormulaC21H20O11
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAurone flavonoids [PK1213]
PubChem CID42607744
METABOLOMICS IDFL1A3CGS0001
InChIKeySYRURBPRFQUYQS-PQJMKDCZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-2
0(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
SMILESC12C(=O)C(=CC3C=C(O)C(O)=CC=3)OC=1C(O)=C(O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)C=C2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings4Aromatic Rings2Rotatable Bonds4
 van der Waals
Molecular Volume
376.19Topological Polar
Surface Area
190.51Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
11
 logP1.32Molar
Refractivity
108.26