Structure database (LMSD)

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LM IDLMFA02020216
Common Name-
Systematic Namemethyl 2-((1R,2R)-2-((E)-5'-phenylacetoxypent-2-en-1-yl)-3-oxocyclopentyl)
acetate
Synonyms-
Exact Mass
358.1780 (neutral)    Calculate m/z:
FormulaC21H26O5
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassJasmonic acids [FA0202]
AbbrevFA 21:8;O3
PubChem CID-
InChIKeyNSICQIRZIQEYAD-GPGHGMIHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H26O5/c1-25-20(23)15-17-11-12-19(22)18(17)10-6-3-7-13-26-21(24)14-16-8-4-2-5-9-16/h2-6,8-9,17-18H,7,10-15H2,1H3/b6-3-/t17-,18-/m1/s1
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SMILES
C1C(=O)[C@H](C/C=C\CCOC(=O)CC2C=CC=CC=2)[C@@H](CC(OC)=O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings2Aromatic Rings1Rotatable Bonds11
 van der Waals
Molecular Volume
361.71Topological Polar
Surface Area
69.67Hydrogen
Bond Donors
Hydrogen
Bond Acceptors
5
 logP3.55Molar
Refractivity
97.82