Structure database (LMSD)

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LM IDLMPK12100014
Common NameMAB3
Systematic Name1,2-Dihydro-5-hydroxy-2-(1-hydroxy-1-methylethyl)-4-(2-methylbutyryl)-6-
phenylfurano[2,3-h][1]benzopyran-8-one
Synonyms-
Exact Mass
422.1729 (neutral)    Calculate m/z:
FormulaC25H26O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID21579161
METABOLOMICS IDFLNAA9NF0002
HMDB IDHMDB0030713
InChIKeyAVIZABGQXBMRCJ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H26O6/c1-5-13(2)21(27)20-22(28)19-15(14-9-7-6-8-10-14)12-18(26)31-23
(19)16-11-17(25(3,4)29)30-24(16)20/h6-10,12-13,17,28-29H,5,11H2,1-4H3
SMILESC12OC(C(C)(C)O)CC=1C1OC(=O)C=C(C3C=CC=CC=3)C=1C(O)=C2C(=O)C(C)CC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings4Aromatic Rings3Rotatable Bonds5
 van der Waals
Molecular Volume
387.90Topological Polar
Surface Area
99.04Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP5.94Molar
Refractivity
118.92