Structure database (LMSD)

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LM IDLMPK12070048
Common NameNeorautanol
Systematic Name-
Synonyms-
Exact Mass
368.1260 (neutral)    Calculate m/z:
FormulaC21H20O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassPterocarpans [PK1207]
PubChem CID44257447
METABOLOMICS IDFLID1CNP0004
InChIKeyCWGQQELECQFCDS-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H20O6/c1-21(2)19(22)4-10-3-12-15(6-14(10)27-21)23-8-13-11-5-17-18(25
-9-24-17)7-16(11)26-20(12)13/h3,5-7,13,19-20,22H,4,8-9H2,1-2H3
SMILESC12OC(C)(C)C(O)CC1=CC1C3OC4=CC5OCOC=5C=C4C3COC=1C=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings6Aromatic Rings2Rotatable Bonds0
 van der Waals
Molecular Volume
312.80Topological Polar
Surface Area
76.73Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
6
 logP3.96Molar
Refractivity
96.54