Standard Compound Records

Database Entry: cq_08134

2D-Structure

3D-Structure

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Basic Information

Name:Methyl jasmonate
Synonyms:Methyl jasmonate;1211-29-6;C11512;2-[(1S,2S)-3-oxo-2-pent-2-enyl-cyclopentyl]acetic acid methyl ester;methyl 2-[(1S,2S)-3-oxo-2-pent-2-enyl-cyclopentyl]ethanoate;methyl 2-[(1S,2S)-3-oxo-2-pent-2-enyl-cyclopentyl]acetate
Molecular Weight:224.2961
Formula:C13H20O3
CAS:1211-29-6
Isomeric SMILES:CC\C=C/C[C@@H]1[C@H](CCC1=O)CC(=O)OC
Canonical SMILES:CCC=CCC1C(CCC1=O)CC(=O)OC
InChI:InChI=1/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:3.32 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.03 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C11512
PubChem SID:13682
PubChem CID:5281929
ChemIDplus:
CHEBI:15929
HMDB:
PDB Component ID:
MetaCyc ID:|CPD1F-2|
UM-BBD ID:
BMRB ID:|methyl_jasmonate|

NMR related

MMCD Experimental_NMR: expnmr_00574 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3352636,27,31,19111153.8N_AN_AN_A
2C3362735,34,33,20101038.0N_AN_AN_A
3C4271835,32,221212218.5N_AN_AN_A
4C2312235,25,11,126623.8N_AN_AN_A
5C2342536,32,17,187725.9N_AN_AN_A
6C2332436,26,15,169939.0N_AN_AN_A
7C2322327,34,13,148837.7N_AN_AN_A
8O2213271414N_AN_AN_AN_A
9C3251631,24,255131.5N_AN_AN_A
10C4261733,23,211313173.0N_AN_AN_A
11C3241525,30,144127.5N_AN_AN_A
12O231426,281616N_AN_AN_AN_A
13C2302124,29,9,103320.5N_AN_AN_A
14C1292030,6,7,81114.3N_AN_AN_A
15O2112261515N_AN_AN_AN_A
16C1281923,3,4,52251.9N_AN_AN_A
17H191035N_AN_A2.08N_AN_AN_A
18H201136N_AN_A2.64N_AN_AN_A
19H11631N_AN_A2.075N_AN_AN_A
20H12631N_AN_A2.325N_AN_AN_A
21H17934N_AN_A1.855N_AN_AN_A
22H18934N_AN_A2.105N_AN_AN_A
23H15833N_AN_A2.085N_AN_AN_A
24H16833N_AN_A2.335N_AN_AN_A
25H13732N_AN_A2.01N_AN_AN_A
26H14732N_AN_A2.11N_AN_AN_A
27H9530N_AN_A2.0N_AN_AN_A
28H10530N_AN_A2.0N_AN_AN_A
29H6429N_AN_A1.06N_AN_AN_A
30H7429N_AN_A1.06N_AN_AN_A
31H8429N_AN_A1.06N_AN_AN_A
32H3328N_AN_A3.67N_AN_AN_A
33H4328N_AN_A3.67N_AN_AN_A
34H5328N_AN_A3.67N_AN_AN_A
35H2225N_AN_A5.42N_AN_AN_A
36H1124N_AN_A5.42N_AN_AN_A

Mass Spectra related

C12N14 Mass data:224.141244508
C13N14 Mass data:237.1848574
C12N15 Mass data:224.141244508
C13N15 Mass data:237.1848574

Miscellanea

Order_Status:DONE
Organism:ath_tair; aful2234; bpse28450; cbur227377; paer287; ypes632; ypse273123
Location:Fridge C UW Box 6 B2
Isomer:
Salt:
Data Source:kegg;tair;biocyc
Similar Structure:
Comments: