Structure database (LMSD)

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LM IDLMPK12130011
Common NameMaritimetin 6-(6''-p-coumarylglucoside)
Systematic Name-
Synonyms-
Exact Mass
594.1373 (neutral)    Calculate m/z:
FormulaC30H26O13
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAurone flavonoids [PK1213]
PubChem CID42607746
METABOLOMICS IDFL1A3CGS0003
InChIKeyJEBDJWVQHWVRFP-MSJZSSJJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H26O13/c31-16-5-1-14(2-6-16)4-10-23(34)40-13-22-25(36)27(38)28(39)30
(43-22)42-20-9-7-17-24(35)21(41-29(17)26(20)37)12-15-3-8-18(32)19(33)11-15/h1-12
,22,25,27-28,30-33,36-39H,13H2/b10-4+,21-12?/t22?,25-,27+,28?,30-/m1/s1
SMILESC12C(=O)C(=CC3C=C(O)C(O)=CC=3)OC=1C(O)=C(O[C@@H]1OC(COC(/C=C/C3C=CC(O)=CC=3)=O)[
C@@H](O)[C@H](O)C1O)C=C2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms43Rings5Aromatic Rings3Rotatable Bonds8
 van der Waals
Molecular Volume
513.01Topological Polar
Surface Area
216.81Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
13
 logP3.28Molar
Refractivity
149.27