Structure database (LMSD)

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LM IDLMPR0104040001
Common NameJunceic acid
Systematic Name-
Synonyms-
Exact Mass
330.2195 (neutral)    Calculate m/z:
FormulaC21H30O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Colensane and clerodane diterpenoids [PR010404]
PubChem CID42608208
InChIKeyLBRHEHIYYRNPKH-GKBFQHABSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H30O3/c1-15-5-4-6-18-20(15,3)10-7-16(2)21(18,13-19(22)23)11-8-17-9-1
2-24-14-17/h5,9,12,14,16,18H,4,6-8,10-11,13H2,1-3H3,(H,22,23)/t16-,18+,20+,21-/m
1/s1
SMILESC1C[C@]2([H])[C@@](CC(=O)O)(CCC3C=COC=3)[C@H](C)CC[C@@]2(C)C(C)=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings3Aromatic Rings1Rotatable Bonds5
 van der Waals
Molecular Volume
339.69Topological Polar
Surface Area
50.44Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.47Molar
Refractivity
94.70