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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:59:04 UTC

Update Date

2022-03-07 02:56:14 UTC

HMDB ID

HMDB0039503

Secondary Accession Numbers

HMDB39503

Metabolite Identification

Common Name

N-Jasmonoyltyrosine

Description

N-Jasmonoyltyrosine belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-Jasmonoyltyrosine has been detected, but not quantified in, pulses. This could make N-jasmonoyltyrosine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-Jasmonoyltyrosine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241211132D          

 27 28  0  0  0  0            999 V2000
   -0.3204    2.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355    2.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492    2.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204    1.1737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355    1.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492    1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642    1.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794    1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931    1.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931    2.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794    2.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642    2.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6081    2.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355   -0.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204    0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -0.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722   -1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165   -2.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086   -2.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629   -1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313   -1.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275   -1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105   -2.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081   -1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939   -2.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0039503
     RDKit          3D
N-Jasmonoyltyrosine
 54 55  0  0  0  0  0  0  0  0999 V2000
    7.2992   -0.2299   -1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262    0.0807   -1.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251   -0.4210   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761    0.4366   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496   -0.0490   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854    0.6210    1.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149    2.0902    1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    2.8512    0.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447    2.5037    2.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    1.3895    2.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    0.2050    2.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489   -0.3192    1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924    0.5699    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325    1.7548    0.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420    0.1203   -0.1069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804    0.9964   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826    1.2383   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5347   -0.0167   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2833   -0.4795   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9696   -1.6777   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9261   -2.4085   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6234   -3.5982    0.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1600   -1.9135    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4732   -0.7390    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097    0.4403   -2.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609   -0.6552   -2.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552    1.1257   -3.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6834   -1.2259   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0147    0.5776   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1289   -0.2876   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603   -0.3898   -2.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601    1.1664   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122   -1.4933   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0457    1.4824   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526    0.1658   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685   -1.1453    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605    0.3716    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527    3.4946    2.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078    2.5153    3.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082    1.1723    4.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    1.7447    2.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -0.6243    2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592   -0.6467    2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065   -1.3038    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580   -0.8629    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875    2.0078   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    1.8624   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945    1.8508    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3510    0.0519   -2.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5530   -2.0203   -2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5868   -3.5503    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1139   -2.4760    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879   -0.3933    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572    0.6041   -4.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  2  0
 25 27  1  0
 11  6  1  0
 24 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 27 54  1  0
M  END


  Mrv0541 02241211132D          

 27 28  0  0  0  0            999 V2000
   -0.3204    2.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355    2.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492    2.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204    1.1737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355    1.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492    1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642    1.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794    1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931    1.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931    2.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794    2.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642    2.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6081    2.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355   -0.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204    0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -0.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722   -1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165   -2.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086   -2.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629   -1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313   -1.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275   -1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105   -2.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081   -1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939   -2.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039503

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C\CC1C(CC(=O)NC(CC2=CC=C(O)C=C2)C(O)=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO5/c1-2-3-4-5-17-15(8-11-19(17)24)13-20(25)22-18(21(26)27)12-14-6-9-16(23)10-7-14/h3-4,6-7,9-10,15,17-18,23H,2,5,8,11-13H2,1H3,(H,22,25)(H,26,27)/b4-3+

> <INCHI_KEY>
SLWSWKGGZQCLDU-ONEGZZNKSA-N

> <FORMULA>
C21H27NO5

> <MOLECULAR_WEIGHT>
373.4428

> <EXACT_MASS>
373.188922979

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.7772966031627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-2-(2-{3-oxo-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetamido)propanoic acid

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
3.2305529263333335

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.504645728681005

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.749425863331133

> <JCHEM_PKA_STRONGEST_BASIC>
-0.34130845913915275

> <JCHEM_POLAR_SURFACE_AREA>
103.69999999999999

> <JCHEM_REFRACTIVITY>
102.4538

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxyphenyl)-2-(2-{3-oxo-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039503
     RDKit          3D
N-Jasmonoyltyrosine
 54 55  0  0  0  0  0  0  0  0999 V2000
    7.2992   -0.2299   -1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262    0.0807   -1.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251   -0.4210   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761    0.4366   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496   -0.0490   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854    0.6210    1.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149    2.0902    1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    2.8512    0.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447    2.5037    2.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    1.3895    2.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    0.2050    2.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489   -0.3192    1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924    0.5699    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325    1.7548    0.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420    0.1203   -0.1069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804    0.9964   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826    1.2383   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5347   -0.0167   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2833   -0.4795   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9696   -1.6777   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9261   -2.4085   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6234   -3.5982    0.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1600   -1.9135    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4732   -0.7390    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097    0.4403   -2.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609   -0.6552   -2.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552    1.1257   -3.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6834   -1.2259   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0147    0.5776   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1289   -0.2876   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603   -0.3898   -2.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601    1.1664   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122   -1.4933   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0457    1.4824   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526    0.1658   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685   -1.1453    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605    0.3716    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527    3.4946    2.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078    2.5153    3.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082    1.1723    4.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    1.7447    2.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -0.6243    2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592   -0.6467    2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065   -1.3038    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580   -0.8629    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875    2.0078   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    1.8624   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945    1.8508    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3510    0.0519   -2.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5530   -2.0203   -2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5868   -3.5503    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1139   -2.4760    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879   -0.3933    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572    0.6041   -4.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  2  0
 25 27  1  0
 11  6  1  0
 24 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 27 54  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -0.598   5.271   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.933   4.501   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.265   5.271   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -0.598   2.191   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.933   2.961   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.265   2.191   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.600   2.961   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.935   2.191   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.267   2.961   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.267   4.501   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.935   5.271   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.600   4.501   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.602   5.271   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.933  -0.119   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.598   0.651   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.734  -0.119   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.734  -1.659   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.508  -2.563   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.031  -4.026   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.509  -4.026   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.984  -2.563   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.447  -2.085   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.538  -3.174   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.025  -2.776   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.113  -3.865   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.602  -3.467   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.415  -5.271   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2                                                            
CONECT    4    5   15                                                       
CONECT    5    2    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12    7   11                                                       
CONECT   13   10                                                            
CONECT   14   15                                                            
CONECT   15    4   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   17   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   20                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0039503
HETATM    1  C1  UNL     1       7.299  -0.230  -1.111  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.026   0.081  -1.884  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.825  -0.421  -1.202  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.876   0.437  -0.837  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.650  -0.049  -0.144  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.585   0.621   1.195  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.515   2.090   1.156  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.708   2.851   0.234  1.00  0.00           O  
HETATM    9  C8  UNL     1       2.145   2.504   2.528  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.252   1.389   2.990  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.491   0.205   2.083  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.249  -0.319   1.466  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.492   0.570   0.585  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.132   1.755   0.416  1.00  0.00           O  
HETATM   15  N1  UNL     1      -1.642   0.120  -0.107  1.00  0.00           N  
HETATM   16  C13 UNL     1      -2.380   0.996  -0.982  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.783   1.238  -0.471  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.535  -0.017  -0.364  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.283  -0.480  -1.410  1.00  0.00           C  
HETATM   20  C17 UNL     1      -5.970  -1.678  -1.241  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.926  -2.408  -0.074  1.00  0.00           C  
HETATM   22  O3  UNL     1      -6.623  -3.598   0.058  1.00  0.00           O  
HETATM   23  C19 UNL     1      -5.160  -1.913   0.966  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.473  -0.739   0.832  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.410   0.440  -2.357  1.00  0.00           C  
HETATM   26  O4  UNL     1      -1.861  -0.655  -2.661  1.00  0.00           O  
HETATM   27  O5  UNL     1      -3.055   1.126  -3.367  1.00  0.00           O  
HETATM   28  H1  UNL     1       7.683  -1.226  -1.447  1.00  0.00           H  
HETATM   29  H2  UNL     1       8.015   0.578  -1.323  1.00  0.00           H  
HETATM   30  H3  UNL     1       7.129  -0.288  -0.031  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.160  -0.390  -2.885  1.00  0.00           H  
HETATM   32  H5  UNL     1       5.960   1.166  -2.027  1.00  0.00           H  
HETATM   33  H6  UNL     1       4.712  -1.493  -0.997  1.00  0.00           H  
HETATM   34  H7  UNL     1       4.046   1.482  -1.070  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.753   0.166  -0.734  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.768  -1.145   0.023  1.00  0.00           H  
HETATM   37  H10 UNL     1       3.561   0.372   1.728  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.653   3.495   2.560  1.00  0.00           H  
HETATM   39  H12 UNL     1       3.108   2.515   3.119  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.508   1.172   4.045  1.00  0.00           H  
HETATM   41  H14 UNL     1       0.204   1.745   2.953  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.874  -0.624   2.760  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.459  -0.647   2.286  1.00  0.00           H  
HETATM   44  H17 UNL     1       0.507  -1.304   0.971  1.00  0.00           H  
HETATM   45  H18 UNL     1      -1.958  -0.863   0.021  1.00  0.00           H  
HETATM   46  H19 UNL     1      -1.887   2.008  -0.986  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.286   1.862  -1.266  1.00  0.00           H  
HETATM   48  H21 UNL     1      -3.795   1.851   0.442  1.00  0.00           H  
HETATM   49  H22 UNL     1      -5.351   0.052  -2.337  1.00  0.00           H  
HETATM   50  H23 UNL     1      -6.553  -2.020  -2.083  1.00  0.00           H  
HETATM   51  H24 UNL     1      -7.587  -3.550   0.418  1.00  0.00           H  
HETATM   52  H25 UNL     1      -5.114  -2.476   1.894  1.00  0.00           H  
HETATM   53  H26 UNL     1      -3.888  -0.393   1.675  1.00  0.00           H  
HETATM   54  H27 UNL     1      -3.657   0.604  -4.005  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4    4   33
CONECT    4    5   34
CONECT    5    6   35   36
CONECT    6    7   11   37
CONECT    7    8    8    9
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   42
CONECT   12   13   43   44
CONECT   13   14   14   15
CONECT   15   16   45
CONECT   16   17   25   46
CONECT   17   18   47   48
CONECT   18   19   19   24
CONECT   19   20   49
CONECT   20   21   21   50
CONECT   21   22   23
CONECT   22   51
CONECT   23   24   24   52
CONECT   24   53
CONECT   25   26   26   27
CONECT   27   54
END

HMDB0039503
     RDKit          3D
N-Jasmonoyltyrosine
 54 55  0  0  0  0  0  0  0  0999 V2000
    7.2992   -0.2299   -1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262    0.0807   -1.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251   -0.4210   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761    0.4366   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496   -0.0490   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854    0.6210    1.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149    2.0902    1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    2.8512    0.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447    2.5037    2.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    1.3895    2.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    0.2050    2.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489   -0.3192    1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924    0.5699    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325    1.7548    0.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420    0.1203   -0.1069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804    0.9964   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826    1.2383   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5347   -0.0167   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2833   -0.4795   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9696   -1.6777   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9261   -2.4085   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6234   -3.5982    0.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1600   -1.9135    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4732   -0.7390    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097    0.4403   -2.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609   -0.6552   -2.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552    1.1257   -3.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6834   -1.2259   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0147    0.5776   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1289   -0.2876   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603   -0.3898   -2.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601    1.1664   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122   -1.4933   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0457    1.4824   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526    0.1658   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685   -1.1453    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605    0.3716    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527    3.4946    2.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078    2.5153    3.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082    1.1723    4.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    1.7447    2.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -0.6243    2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592   -0.6467    2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065   -1.3038    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580   -0.8629    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875    2.0078   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    1.8624   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945    1.8508    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3510    0.0519   -2.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5530   -2.0203   -2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5868   -3.5503    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1139   -2.4760    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879   -0.3933    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572    0.6041   -4.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  2  0
 25 27  1  0
 11  6  1  0
 24 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 27 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(1-Hydroxy-2-{3-oxo-2-[(2E)-pent-2-en-1-yl]cyclopentyl}ethylidene)amino]-3-(4-hydroxyphenyl)propanoate	HMDB

Chemical Formula

C₂₁H₂₇NO₅

Average Molecular Weight

373.4428

Monoisotopic Molecular Weight

373.188922979

IUPAC Name

3-(4-hydroxyphenyl)-2-(2-{3-oxo-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetamido)propanoic acid

Traditional Name

3-(4-hydroxyphenyl)-2-(2-{3-oxo-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetamido)propanoic acid

CAS Registry Number

105801-18-1

SMILES

CC\C=C\CC1C(CC(=O)NC(CC2=CC=C(O)C=C2)C(O)=O)CCC1=O

InChI Identifier

InChI=1S/C21H27NO5/c1-2-3-4-5-17-15(8-11-19(17)24)13-20(25)22-18(21(26)27)12-14-6-9-16(23)10-7-14/h3-4,6-7,9-10,15,17-18,23H,2,5,8,11-13H2,1H3,(H,22,25)(H,26,27)/b4-3+

InChI Key

SLWSWKGGZQCLDU-ONEGZZNKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
3-phenylpropanoic-acid
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Cyclic ketone
Secondary carboxylic acid amide
Carboxamide group
Ketone
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organopnictogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039503)

Cellular substructure

Membrane (HMDB: HMDB0039503)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039503)

Source

Exogenous

Food

Food (HMDB: HMDB0039503)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Fabaceae (HMDB: HMDB0039503)

Not Available

Nutrient (HMDB: HMDB0039503)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	2.8	ALOGPS
logP	3.23	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	-0.34	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	103.7 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	102.45 m³·mol⁻¹	ChemAxon
Polarizability	39.78 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	193.512	31661259
DarkChem	[M-H]-	188.039	31661259
DeepCCS	[M+H]+	188.702	30932474
DeepCCS	[M-H]-	186.081	30932474
DeepCCS	[M-2H]-	220.884	30932474
DeepCCS	[M+Na]+	197.174	30932474
AllCCS	[M+H]+	191.8	32859911
AllCCS	[M+H-H2O]+	189.2	32859911
AllCCS	[M+NH4]+	194.2	32859911
AllCCS	[M+Na]+	194.8	32859911
AllCCS	[M-H]-	188.9	32859911
AllCCS	[M+Na-2H]-	189.6	32859911
AllCCS	[M+HCOO]-	190.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Jasmonoyltyrosine	CC\C=C\CC1C(CC(=O)NC(CC2=CC=C(O)C=C2)C(O)=O)CCC1=O	4467.6	Standard polar	33892256
N-Jasmonoyltyrosine	CC\C=C\CC1C(CC(=O)NC(CC2=CC=C(O)C=C2)C(O)=O)CCC1=O	2748.1	Standard non polar	33892256
N-Jasmonoyltyrosine	CC\C=C\CC1C(CC(=O)NC(CC2=CC=C(O)C=C2)C(O)=O)CCC1=O	3169.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Jasmonoyltyrosine,1TMS,isomer #1	CC/C=C/CC1C(=O)CCC1CC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	3288.6	Semi standard non polar	33892256
N-Jasmonoyltyrosine,1TMS,isomer #2	CC/C=C/CC1C(=O)CCC1CC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	3204.7	Semi standard non polar	33892256
N-Jasmonoyltyrosine,1TMS,isomer #3	CC/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	3184.3	Semi standard non polar	33892256
N-Jasmonoyltyrosine,1TMS,isomer #4	CC/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	3243.6	Semi standard non polar	33892256
N-Jasmonoyltyrosine,1TMS,isomer #5	CC/C=C/CC1C(=O)CCC1CC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	3211.6	Semi standard non polar	33892256
N-Jasmonoyltyrosine,2TMS,isomer #1	CC/C=C/CC1C(=O)CCC1CC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3196.2	Semi standard non polar	33892256
N-Jasmonoyltyrosine,2TMS,isomer #2	CC/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	3239.1	Semi standard non polar	33892256
N-Jasmonoyltyrosine,2TMS,isomer #3	CC/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	3217.6	Semi standard non polar	33892256
N-Jasmonoyltyrosine,2TMS,isomer #4	CC/C=C/CC1C(=O)CCC1CC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	3205.9	Semi standard non polar	33892256
N-Jasmonoyltyrosine,2TMS,isomer #5	CC/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	3132.5	Semi standard non polar	33892256
N-Jasmonoyltyrosine,2TMS,isomer #6	CC/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	3135.2	Semi standard non polar	33892256
N-Jasmonoyltyrosine,2TMS,isomer #7	CC/C=C/CC1C(=O)CCC1CC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3129.5	Semi standard non polar	33892256
N-Jasmonoyltyrosine,2TMS,isomer #8	CC/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	3165.6	Semi standard non polar	33892256
N-Jasmonoyltyrosine,2TMS,isomer #9	CC/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	3157.7	Semi standard non polar	33892256
N-Jasmonoyltyrosine,3TMS,isomer #1	CC/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3201.3	Semi standard non polar	33892256
N-Jasmonoyltyrosine,3TMS,isomer #1	CC/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3016.2	Standard non polar	33892256
N-Jasmonoyltyrosine,3TMS,isomer #2	CC/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3166.3	Semi standard non polar	33892256
N-Jasmonoyltyrosine,3TMS,isomer #2	CC/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2974.7	Standard non polar	33892256
N-Jasmonoyltyrosine,3TMS,isomer #3	CC/C=C/CC1C(=O)CCC1CC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3152.5	Semi standard non polar	33892256
N-Jasmonoyltyrosine,3TMS,isomer #3	CC/C=C/CC1C(=O)CCC1CC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3094.8	Standard non polar	33892256
N-Jasmonoyltyrosine,3TMS,isomer #4	CC/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	3210.0	Semi standard non polar	33892256
N-Jasmonoyltyrosine,3TMS,isomer #4	CC/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	3066.4	Standard non polar	33892256
N-Jasmonoyltyrosine,3TMS,isomer #5	CC/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	3186.6	Semi standard non polar	33892256
N-Jasmonoyltyrosine,3TMS,isomer #5	CC/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	3036.5	Standard non polar	33892256
N-Jasmonoyltyrosine,3TMS,isomer #6	CC/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3110.8	Semi standard non polar	33892256
N-Jasmonoyltyrosine,3TMS,isomer #6	CC/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3059.8	Standard non polar	33892256
N-Jasmonoyltyrosine,3TMS,isomer #7	CC/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3084.9	Semi standard non polar	33892256
N-Jasmonoyltyrosine,3TMS,isomer #7	CC/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3004.6	Standard non polar	33892256
N-Jasmonoyltyrosine,4TMS,isomer #1	CC/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3182.7	Semi standard non polar	33892256
N-Jasmonoyltyrosine,4TMS,isomer #1	CC/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3060.8	Standard non polar	33892256
N-Jasmonoyltyrosine,4TMS,isomer #2	CC/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3135.2	Semi standard non polar	33892256
N-Jasmonoyltyrosine,4TMS,isomer #2	CC/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3013.5	Standard non polar	33892256
N-Jasmonoyltyrosine,1TBDMS,isomer #1	CC/C=C/CC1C(=O)CCC1CC(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3542.2	Semi standard non polar	33892256
N-Jasmonoyltyrosine,1TBDMS,isomer #2	CC/C=C/CC1C(=O)CCC1CC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3475.6	Semi standard non polar	33892256
N-Jasmonoyltyrosine,1TBDMS,isomer #3	CC/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	3507.8	Semi standard non polar	33892256
N-Jasmonoyltyrosine,1TBDMS,isomer #4	CC/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	3516.8	Semi standard non polar	33892256
N-Jasmonoyltyrosine,1TBDMS,isomer #5	CC/C=C/CC1C(=O)CCC1CC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3464.8	Semi standard non polar	33892256
N-Jasmonoyltyrosine,2TBDMS,isomer #1	CC/C=C/CC1C(=O)CCC1CC(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3704.1	Semi standard non polar	33892256
N-Jasmonoyltyrosine,2TBDMS,isomer #2	CC/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3767.8	Semi standard non polar	33892256
N-Jasmonoyltyrosine,2TBDMS,isomer #3	CC/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3756.3	Semi standard non polar	33892256
N-Jasmonoyltyrosine,2TBDMS,isomer #4	CC/C=C/CC1C(=O)CCC1CC(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3729.0	Semi standard non polar	33892256
N-Jasmonoyltyrosine,2TBDMS,isomer #5	CC/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3659.9	Semi standard non polar	33892256
N-Jasmonoyltyrosine,2TBDMS,isomer #6	CC/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3643.9	Semi standard non polar	33892256
N-Jasmonoyltyrosine,2TBDMS,isomer #7	CC/C=C/CC1C(=O)CCC1CC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3633.0	Semi standard non polar	33892256
N-Jasmonoyltyrosine,2TBDMS,isomer #8	CC/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3689.8	Semi standard non polar	33892256
N-Jasmonoyltyrosine,2TBDMS,isomer #9	CC/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3672.0	Semi standard non polar	33892256
N-Jasmonoyltyrosine,3TBDMS,isomer #1	CC/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3921.7	Semi standard non polar	33892256
N-Jasmonoyltyrosine,3TBDMS,isomer #1	CC/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3558.0	Standard non polar	33892256
N-Jasmonoyltyrosine,3TBDMS,isomer #2	CC/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3875.8	Semi standard non polar	33892256
N-Jasmonoyltyrosine,3TBDMS,isomer #2	CC/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3438.5	Standard non polar	33892256
N-Jasmonoyltyrosine,3TBDMS,isomer #3	CC/C=C/CC1C(=O)CCC1CC(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3877.8	Semi standard non polar	33892256
N-Jasmonoyltyrosine,3TBDMS,isomer #3	CC/C=C/CC1C(=O)CCC1CC(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3654.8	Standard non polar	33892256
N-Jasmonoyltyrosine,3TBDMS,isomer #4	CC/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3940.3	Semi standard non polar	33892256
N-Jasmonoyltyrosine,3TBDMS,isomer #4	CC/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3577.2	Standard non polar	33892256
N-Jasmonoyltyrosine,3TBDMS,isomer #5	CC/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3905.7	Semi standard non polar	33892256
N-Jasmonoyltyrosine,3TBDMS,isomer #5	CC/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3459.3	Standard non polar	33892256
N-Jasmonoyltyrosine,3TBDMS,isomer #6	CC/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3832.7	Semi standard non polar	33892256
N-Jasmonoyltyrosine,3TBDMS,isomer #6	CC/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3586.4	Standard non polar	33892256
N-Jasmonoyltyrosine,3TBDMS,isomer #7	CC/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3803.2	Semi standard non polar	33892256
N-Jasmonoyltyrosine,3TBDMS,isomer #7	CC/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3442.5	Standard non polar	33892256
N-Jasmonoyltyrosine,4TBDMS,isomer #1	CC/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4113.7	Semi standard non polar	33892256
N-Jasmonoyltyrosine,4TBDMS,isomer #1	CC/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3727.7	Standard non polar	33892256
N-Jasmonoyltyrosine,4TBDMS,isomer #2	CC/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4066.2	Semi standard non polar	33892256
N-Jasmonoyltyrosine,4TBDMS,isomer #2	CC/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3578.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Jasmonoyltyrosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-016u-3916000000-5e588f2c4e61ddf6eea8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Jasmonoyltyrosine GC-MS (2 TMS) - 70eV, Positive	splash10-0udi-6915580000-5396e131fc63bee2771d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Jasmonoyltyrosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Jasmonoyltyrosine 10V, Positive-QTOF	splash10-05ai-0907000000-fe3ae5fe7678d59ced9b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Jasmonoyltyrosine 20V, Positive-QTOF	splash10-001i-2901000000-666ed618db986eaac457	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Jasmonoyltyrosine 40V, Positive-QTOF	splash10-0a59-7900000000-ce6c5fba9ec39bd0c77f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Jasmonoyltyrosine 10V, Negative-QTOF	splash10-00di-0219000000-2b80013a2f00686df293	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Jasmonoyltyrosine 20V, Negative-QTOF	splash10-01dl-1956000000-96b8a810daa32ccc9446	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Jasmonoyltyrosine 40V, Negative-QTOF	splash10-00l6-7900000000-fce1855e0baf9b2ba6fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Jasmonoyltyrosine 10V, Positive-QTOF	splash10-05i0-0609000000-8683dbdada051d3edaa6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Jasmonoyltyrosine 20V, Positive-QTOF	splash10-053i-1904000000-52cb7ad2569a90fb25c6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Jasmonoyltyrosine 40V, Positive-QTOF	splash10-0bu3-4900000000-9b7d36affd735f1169d5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Jasmonoyltyrosine 10V, Negative-QTOF	splash10-00di-0009000000-ed57cc1e7ab15499ce0a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Jasmonoyltyrosine 20V, Negative-QTOF	splash10-00di-1419000000-10483bf85055a66eac2c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Jasmonoyltyrosine 40V, Negative-QTOF	splash10-00di-9822000000-821df1d3159d5f452af9	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019110

KNApSAcK ID

C00056401

Chemspider ID

35014814

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752664

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for N-Jasmonoyltyrosine (HMDB0039503)

MOL for HMDB0039503 (N-Jasmonoyltyrosine)

3D MOL for HMDB0039503 (N-Jasmonoyltyrosine)

3D SDF for HMDB0039503 (N-Jasmonoyltyrosine)

3D-SDF for HMDB0039503 (N-Jasmonoyltyrosine)

PDB for HMDB0039503 (N-Jasmonoyltyrosine)

3D PDB for HMDB0039503 (N-Jasmonoyltyrosine)

SMILES for HMDB0039503 (N-Jasmonoyltyrosine)

INCHI for HMDB0039503 (N-Jasmonoyltyrosine)

Structure for HMDB0039503 (N-Jasmonoyltyrosine)

3D Structure for HMDB0039503 (N-Jasmonoyltyrosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra