Structure database (LMSD)

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LM IDLMPK12070041
Common NameNitiducol
Systematic Name4-Geranyl-3-hydroxy-8,9-methylenedioxypterocarpan
Synonyms-
Exact Mass
420.1937 (neutral)    Calculate m/z:
FormulaC26H28O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassPterocarpans [PK1207]
PubChem CID5378475
METABOLOMICS IDFLID1CNI0002
InChIKeyMNVKKIZBXXYHDP-FRKPEAEDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H28O5/c1-15(2)5-4-6-16(3)7-8-17-21(27)10-9-18-25(17)28-13-20-19-11-2
3-24(30-14-29-23)12-22(19)31-26(18)20/h5,7,9-12,20,26-27H,4,6,8,13-14H2,1-3H3/b1
6-7+
SMILESC1(O)C=CC2C3OC4=CC5OCOC=5C=C4C3COC=2C=1C/C=C(\C)/CC/C=C(\C)/C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings5Aromatic Rings2Rotatable Bonds5
 van der Waals
Molecular Volume
397.59Topological Polar
Surface Area
65.43Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
5
 logP6.25Molar
Refractivity
118.89