Structure database (LMSD)

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LM IDLMPK12100020
Common NameMammea A/BA
Systematic Name5,7-Dihydroxy-6-(3-methylbut-2-enyl)-8-(3-methylbutyryl)-4-phenylcoumarin
Synonyms-
Exact Mass
406.1780 (neutral)    Calculate m/z:
FormulaC25H26O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID5748555
METABOLOMICS IDFLNAA9NI0005
HMDB IDHMDB0030779
InChIKeySBHOAZQBEGVQLJ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H26O5/c1-14(2)10-11-17-23(28)21-18(16-8-6-5-7-9-16)13-20(27)30-25(21
)22(24(17)29)19(26)12-15(3)4/h5-10,13,15,28-29H,11-12H2,1-4H3
SMILESC1(O)C(C/C=C(\C)/C)=C(O)C2C(C3C=CC=CC=3)=CC(=O)OC=2C=1C(=O)CC(C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings3Aromatic Rings3Rotatable Bonds6
 van der Waals
Molecular Volume
388.83Topological Polar
Surface Area
87.74Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP6.51Molar
Refractivity
118.28