Structure database (LMSD)

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LM IDLMFA02020007
Common NameTuberonic acid
Systematic Name(1R,2S)-3-oxo-2-(5'-hydroxy-2'Z-pentenyl)-cyclopentaneacetic acid
Synonyms-
Exact Mass
226.1205 (neutral)    Calculate m/z:
FormulaC12H18O4
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassJasmonic acids [FA0202]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106], Hydroxy fatty acids[FA0105], Carbocyclic fatty acids[FA0114]
PubChem CID6443968
InChIKeyRZGFUGXQKMEMOO-SZXTZRQCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2
,(H,15,16)/b2-1-/t9-,10+/m1/s1
SMILESC(C[C@@H]1[C@H](C/C=C\CCO)C(=O)CC1)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms16Rings1Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
231.04Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP1.67Molar
Refractivity
59.42