Structure database (LMSD)

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LM IDLMPK12070012
Common NameCalocarpin
Systematic Name3,9-Dihydroxy-2-prenylpterocarpan
Synonyms-
Exact Mass
324.1362 (neutral)    Calculate m/z:
FormulaC20H20O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassPterocarpans [PK1207]
PubChem CID15382622
METABOLOMICS IDFLID1ANI0002
HMDB IDHMDB0133799
InChIKeyCYXCYFYWIZXENQ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H20O4/c1-11(2)3-4-12-7-15-18(9-17(12)22)23-10-16-14-6-5-13(21)8-19(1
4)24-20(15)16/h3,5-9,16,20-22H,4,10H2,1-2H3
SMILESC1(O)C(C/C=C(\C)/C)=CC2C3OC4=CC(O)=CC=C4C3COC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings4Aromatic Rings2Rotatable Bonds2
 van der Waals
Molecular Volume
300.00Topological Polar
Surface Area
63.06Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP4.50Molar
Refractivity
91.44