Structure database (LMSD)

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LM IDLMPR0104070002
Common NamePedunculatic acid
Systematic Name-
Synonyms-
Exact Mass
350.2093 (neutral)    Calculate m/z:
FormulaC20H30O5
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Totarane and nagilactone diterpenoids [PR010407]
PubChem CID42608211
InChIKeyRSAYSRGOTMBJBX-MXDUEAKSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H30O5/c1-11(2)20-10-12(21)14(22)15-17(3)7-5-8-18(4,16(23)24)13(17)6-9-19(15,20)25-20/h11-13,15,21H,5-10H2,1-4H3,(H,23,24)/t12?,13-,15-,17+,18+,19+,20+/m1/s1
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SMILES
C1CC[C@]2(C)[C@@]3([H])C(=O)C(O)C[C@]4(O[C@@]34CC[C@@]2([H])[C@@]1(C)C(=O)O)C(C)C
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StatusActive
ReferencesNat. Prod. Rep., 2007, 24, 1332-1341.
Calculated physicochemical properties (?):
 Heavy Atoms25Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
343.79Topological Polar
Surface Area
87.13Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP3.65Molar
Refractivity
92.47