Structure database (LMSD)

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LM IDLMPR0104210001
Common NameMagdalenic acid
Systematic Name-
Synonyms-
Exact Mass
302.2246 (neutral)    Calculate m/z:
FormulaC20H30O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Eunicellane and asbestinane diterpenoids [PR010421]
PubChem CID42608229
InChIKeyWFSJUNZXGBJBSF-FDIPDKTDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H30O2/c1-13(2)17-10-8-15(4)18-11-9-16(20(21)22)7-5-6-14(3)12-19(17)18/h7,12-13,17-19H,4-6,8-11H2,1-3H3,(H,21,22)/b14-12+,16-7+/t17-,18-,19-/m1/s1
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SMILES
C1C(=C)[C@@]2([H])CCC(C(=O)O)=CCCC(C)=C[C@]2([H])[C@@H](C(C)C)C1
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StatusActive
ReferencesNat. Prod. Rep., 1999, 16, 209-219.
Calculated physicochemical properties (?):
 Heavy Atoms22Rings2Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
336.86Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP5.37Molar
Refractivity
91.63