Structure database (LMSD)

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LM IDLMPK12070002
Common NameOrientanol B
Systematic Name-
Synonyms-
Exact Mass
370.1416 (neutral)    Calculate m/z:
FormulaC21H22O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassPterocarpans [PK1207]
PubChem CID42607511
InChIKeyISOLZQOIKIVKTK-RTWAWAEBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H22O6/c1-12(2)4-5-13-8-16-18(10-17(13)25-3)26-11-20(23)15-7-6-14(22)
9-19(15)27-21(16,20)24/h4,6-10,22-24H,5,11H2,1-3H3/t20-,21+/m1/s1
SMILESC1(OC)C=C2OC[C@@]3(O)C4C=CC(O)=CC=4O[C@@]3(O)C2=CC=1C/C=C(\C)/C
StatusActive
ReferencesPhytochemistry. 1998, 47, 475-477
Calculated physicochemical properties (?):
 Heavy Atoms27Rings4Aromatic Rings2Rotatable Bonds3
 van der Waals
Molecular Volume
334.88Topological Polar
Surface Area
92.52Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP3.01Molar
Refractivity
98.64