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(Q104399093)
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English
(3R,6S,7S)-3-Butyl-6,7-dihydroxy-4,5,6,7-tetrahydroisobenzofuran-1(3H)-one
group of stereoisomers with the chemical formula C₁₂H₁₈O₄
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Statements
instance of
group of stereoisomers
0 references
subclass of
chemical compound
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mass
226.120509056
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₁₂H₁₈O₄
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canonical SMILES
O=C1OC(C2=C1C(O)C(O)CC2)CCCC
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found in taxon
Levisticum officinale
2 references
stated in
Components of Cnidium officinale Makino: occurrence of pregnenolone, coniferyl ferulate, and hydroxyphthalides
stated in
Studies on the constituents of umbelliferae plants. XV Constituents of Cnidium officinale : Occurrence of pregnenolone, coniferylferulate and hydroxyphthalides.
Conioselinum anthriscoides
2 references
stated in
Simultaneous analysis of seventeen chemical ingredients of Ligusticum chuanxiong by on-line high performance liquid chromatography-diode array detector-mass spectrometry
stated in
Characterization of Phthalides in Ligusticum chuanxiong by Liquid Chromatographic-Atmospheric Pressure Chemical Ionization-Mass Spectrometry
Ligusticum chuanxiong
2 references
stated in
Simultaneous analysis of seventeen chemical ingredients of Ligusticum chuanxiong by on-line high performance liquid chromatography-diode array detector-mass spectrometry
stated in
Characterization of Phthalides in Ligusticum chuanxiong by Liquid Chromatographic-Atmospheric Pressure Chemical Ionization-Mass Spectrometry
Ligusticum striatum
2 references
stated in
Simultaneous analysis of seventeen chemical ingredients of Ligusticum chuanxiong by on-line high performance liquid chromatography-diode array detector-mass spectrometry
stated in
Characterization of Phthalides in Ligusticum chuanxiong by Liquid Chromatographic-Atmospheric Pressure Chemical Ionization-Mass Spectrometry
Oreocome striata
1 reference
stated in
Studies on the constituents of umbelliferae plantx. XVII. Structures of three new ligustilide derivatives from Ligusticum wallichii.
Identifiers
InChI
InChI=1S/C12H18O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h8-9,11,13-14H,2-6H2,1H3
0 references
InChIKey
AXRIHSJZHOTGAE-UHFFFAOYSA-N
0 references
PubChem CID
24121290
2 references
stated in
PubChem
retrieved
26 December 2021
inferred from
InChIKey
matched by identifier from
InChIKey
InChIKey
AXRIHSJZHOTGAE-UHFFFAOYSA-N
UniChem compound ID
64965665
1 reference
stated in
UniChem
Human Metabolome Database ID
HMDB0302272
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
AXRIHSJZHOTGAE-UHFFFAOYSA-N
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