Standard Compound Records

Database Entry: cq_05177

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:(-)-Jasmonic acid;Jasmonic acid;{(1R,2R)-3-Oxo-2-[(Z)pent-2-enyl]cyclopent-2-enyl}acetic acid;Jasmonate
Synonyms:(-)-Jasmonic acid;Jasmonic acid;{(1R,2R)-3-Oxo-2-[(Z)pent-2-enyl]cyclopent-2-enyl}acetic acid;Jasmonate;6894-38-8;C08491;2-[(1S,2S)-3-oxo-2-pent-2-enyl-cyclopentyl]acetic acid;2-[(1S,2S)-3-oxo-2-pent-2-enyl-cyclopentyl]ethanoic acid
Molecular Weight:210.26952
Formula:C12H18O3
CAS:6894-38-8
Isomeric SMILES:CC\C=C/C[C@@H]1[C@H](CCC1=O)CC(=O)O
Canonical SMILES:CCC=CCC1C(CCC1=O)CC(=O)O
InChI:InChI=1/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.92 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.36 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C08491
PubChem SID:10684
PubChem CID:5281166
ChemIDplus:
CHEBI:18292
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-734|
UM-BBD ID:
BMRB ID:|jasmonic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00548 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2292231,25,11,127737.7N_AN_AN_A
2C2312429,33,15,166625.9N_AN_AN_A
3C3332631,32,30,189937.7N_AN_AN_A
4C3322533,25,28,17101053.8N_AN_AN_A
5C4251829,32,201111218.5N_AN_AN_A
6C2282132,23,9,105523.8N_AN_AN_A
7C3231628,22,344131.5N_AN_AN_A
8C3221523,27,233127.5N_AN_AN_A
9C2272022,26,7,82220.5N_AN_AN_A
10C1261927,4,5,61114.3N_AN_AN_A
11C2302333,24,13,148841.5N_AN_AN_A
12C4241730,19,211212177.5N_AN_AN_A
13O1912241414N_AN_AN_AN_A
14O211424,11514N_AN_AN_AN_A
15O2013251313N_AN_AN_AN_A
16H11729N_AN_A2.01N_AN_AN_A
17H12729N_AN_A2.11N_AN_AN_A
18H15931N_AN_A1.855N_AN_AN_A
19H16931N_AN_A2.105N_AN_AN_A
20H181133N_AN_A2.33N_AN_AN_A
21H171032N_AN_A2.08N_AN_AN_A
22H9628N_AN_A2.075N_AN_AN_A
23H10628N_AN_A2.325N_AN_AN_A
24H7527N_AN_A2.0N_AN_AN_A
25H8527N_AN_A2.0N_AN_AN_A
26H4426N_AN_A1.06N_AN_AN_A
27H5426N_AN_A1.06N_AN_AN_A
28H6426N_AN_A1.06N_AN_AN_A
29H13830N_AN_A2.065N_AN_AN_A
30H14830N_AN_A2.315N_AN_AN_A
31H3323N_AN_A5.42N_AN_AN_A
32H2222N_AN_A5.42N_AN_AN_A
33H1121N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:210.125594444
C13N14 Mass data:222.165852498
C12N15 Mass data:210.125594444
C13N15 Mass data:222.165852498

Miscellanea

Order_Status:DONE
Organism:ath_tair; aful2234; bpse28450; cbur227377; paer287; ypes632; ypse273123
Location:Fridge C UW Box 5 I3
Isomer:
Salt:
Data Source:kegg;tair;biocyc
Similar Structure:|cq_18500||cq_18295||cq_18294|
Comments: drug