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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:35:35 UTC

Update Date

2022-03-07 02:53:52 UTC

HMDB ID

HMDB0033819

Secondary Accession Numbers

HMDB33819

Metabolite Identification

Common Name

Jaceidin

Description

Jaceidin belongs to the class of organic compounds known as 6-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone. Thus, jaceidin is considered to be a flavonoid. Jaceidin has been detected, but not quantified in, a few different foods, such as fruits, german camomiles (Matricaria recutita), and sweet cherries (Prunus avium). This could make jaceidin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Jaceidin.

Structure

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


  Mrv0541 05061307232D          

 26 28  0  0  0  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  2  0  0  0  0
 18 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  2  0  0  0  0
 23  1  1  0  0  0  0
 23 11  1  0  0  0  0
 24  2  1  0  0  0  0
 24 17  1  0  0  0  0
 25  3  1  0  0  0  0
 25 18  1  0  0  0  0
 26 12  1  0  0  0  0
 26 16  1  0  0  0  0
M  END

HMDB0033819
     RDKit          3D
Jaceidin
 42 44  0  0  0  0  0  0  0  0999 V2000
    5.4823   -1.1324    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4523    0.1090   -0.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3096    0.8008   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183    0.3342   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    1.0020   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036    0.5308   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915    1.4087   -0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227    1.0463   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808    1.9575   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840    1.5537   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1558    2.4540   -0.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4134    0.2584    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7227   -0.1072    0.4982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4211   -0.0643    1.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -0.6447    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237   -1.9545    0.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618   -0.2461    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -1.1868    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261   -2.3835    0.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481   -0.7581    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058   -1.7710    0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -2.5511   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244    2.2423   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667    2.7332   -1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4019    2.0163   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6596    2.5402   -1.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4276   -1.6460    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595   -1.7570    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -1.0438    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903   -0.6031    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619    2.9838   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9357    3.4108   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3238   -0.9975    2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4887    0.1974    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9845    0.7517    2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5142   -2.3581    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -3.1885   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -1.8202   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3592   -3.1800   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151    2.8049   -1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615    3.7033   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4885    2.0446   -1.0523 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 20  6  2  0
 17  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  9 31  1  0
 11 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 22 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 26 42  1  0
M  END


  Mrv0541 05061307232D          

 26 28  0  0  0  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  2  0  0  0  0
 18 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  2  0  0  0  0
 23  1  1  0  0  0  0
 23 11  1  0  0  0  0
 24  2  1  0  0  0  0
 24 17  1  0  0  0  0
 25  3  1  0  0  0  0
 25 18  1  0  0  0  0
 26 12  1  0  0  0  0
 26 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033819

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O1)C=C(O)C(OC)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O8/c1-23-11-6-8(4-5-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21/h4-7,19-21H,1-3H3

> <INCHI_KEY>
XUWTZJRCCPNNJR-UHFFFAOYSA-N

> <FORMULA>
C18H16O8

> <MOLECULAR_WEIGHT>
360.3148

> <EXACT_MASS>
360.084517488

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.46646067213565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.2573496436666662

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.934135440562034

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.963156987863005

> <JCHEM_PKA_STRONGEST_BASIC>
-4.338834342320241

> <JCHEM_POLAR_SURFACE_AREA>
114.68

> <JCHEM_REFRACTIVITY>
92.5589

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
jaceidin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033819
     RDKit          3D
Jaceidin
 42 44  0  0  0  0  0  0  0  0999 V2000
    5.4823   -1.1324    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4523    0.1090   -0.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3096    0.8008   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183    0.3342   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    1.0020   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036    0.5308   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915    1.4087   -0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227    1.0463   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808    1.9575   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840    1.5537   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1558    2.4540   -0.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4134    0.2584    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7227   -0.1072    0.4982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4211   -0.0643    1.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -0.6447    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237   -1.9545    0.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618   -0.2461    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -1.1868    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261   -2.3835    0.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481   -0.7581    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058   -1.7710    0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -2.5511   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244    2.2423   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667    2.7332   -1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4019    2.0163   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6596    2.5402   -1.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4276   -1.6460    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595   -1.7570    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -1.0438    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903   -0.6031    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619    2.9838   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9357    3.4108   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3238   -0.9975    2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4887    0.1974    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9845    0.7517    2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5142   -2.3581    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -3.1885   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -1.8202   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3592   -3.1800   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151    2.8049   -1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615    3.7033   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4885    2.0446   -1.0523 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 20  6  2  0
 17  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  9 31  1  0
 11 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 22 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 26 42  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    8   11                                                       
CONECT    7   10   12                                                       
CONECT    8    4    6   16                                                  
CONECT    9    5   11   19                                                  
CONECT   10    7   17   20                                                  
CONECT   11    6    9   23                                                  
CONECT   12    7   13   26                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   17   21                                                  
CONECT   15   13   18   22                                                  
CONECT   16    8   18   26                                                  
CONECT   17   10   14   24                                                  
CONECT   18   15   16   25                                                  
CONECT   19    9                                                            
CONECT   20   10                                                            
CONECT   21   14                                                            
CONECT   22   15                                                            
CONECT   23    1   11                                                       
CONECT   24    2   17                                                       
CONECT   25    3   18                                                       
CONECT   26   12   16                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0033819
HETATM    1  C1  UNL     1       5.482  -1.132   0.614  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.452   0.109  -0.026  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.310   0.801  -0.352  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.018   0.334  -0.076  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.876   1.002  -0.391  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.504   0.531  -0.166  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.491   1.409  -0.297  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.723   1.046  -0.109  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.781   1.958  -0.243  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.084   1.554  -0.038  1.00  0.00           C  
HETATM   11  O3  UNL     1      -5.156   2.454  -0.168  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.413   0.258   0.302  1.00  0.00           C  
HETATM   13  O4  UNL     1      -5.723  -0.107   0.498  1.00  0.00           O  
HETATM   14  C10 UNL     1      -6.421  -0.064   1.701  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.379  -0.645   0.436  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.624  -1.955   0.773  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.062  -0.246   0.232  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.078  -1.187   0.378  1.00  0.00           C  
HETATM   19  O6  UNL     1      -1.326  -2.384   0.688  1.00  0.00           O  
HETATM   20  C14 UNL     1       0.248  -0.758   0.165  1.00  0.00           C  
HETATM   21  O7  UNL     1       1.206  -1.771   0.320  1.00  0.00           O  
HETATM   22  C15 UNL     1       1.479  -2.551  -0.851  1.00  0.00           C  
HETATM   23  C16 UNL     1       2.024   2.242  -1.034  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.267   2.733  -1.320  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.402   2.016  -0.981  1.00  0.00           C  
HETATM   26  O8  UNL     1       5.660   2.540  -1.285  1.00  0.00           O  
HETATM   27  H1  UNL     1       6.428  -1.646   0.270  1.00  0.00           H  
HETATM   28  H2  UNL     1       4.659  -1.757   0.237  1.00  0.00           H  
HETATM   29  H3  UNL     1       5.475  -1.044   1.730  1.00  0.00           H  
HETATM   30  H4  UNL     1       2.990  -0.603   0.446  1.00  0.00           H  
HETATM   31  H5  UNL     1      -2.562   2.984  -0.509  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.936   3.411  -0.418  1.00  0.00           H  
HETATM   33  H7  UNL     1      -6.324  -0.998   2.304  1.00  0.00           H  
HETATM   34  H8  UNL     1      -7.489   0.197   1.551  1.00  0.00           H  
HETATM   35  H9  UNL     1      -5.984   0.752   2.324  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.514  -2.358   0.944  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.609  -3.188  -1.110  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.658  -1.820  -1.666  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.359  -3.180  -0.699  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.115   2.805  -1.301  1.00  0.00           H  
HETATM   41  H15 UNL     1       3.362   3.703  -1.823  1.00  0.00           H  
HETATM   42  H16 UNL     1       6.489   2.045  -1.052  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   30
CONECT    5    6   23   23
CONECT    6    7   20   20
CONECT    7    8
CONECT    8    9    9   17
CONECT    9   10   31
CONECT   10   11   12   12
CONECT   11   32
CONECT   12   13   15
CONECT   13   14
CONECT   14   33   34   35
CONECT   15   16   17   17
CONECT   16   36
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22
CONECT   22   37   38   39
CONECT   23   24   40
CONECT   24   25   25   41
CONECT   25   26
CONECT   26   42
END

HMDB0033819
     RDKit          3D
Jaceidin
 42 44  0  0  0  0  0  0  0  0999 V2000
    5.4823   -1.1324    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4523    0.1090   -0.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3096    0.8008   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183    0.3342   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    1.0020   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036    0.5308   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915    1.4087   -0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227    1.0463   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808    1.9575   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840    1.5537   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1558    2.4540   -0.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4134    0.2584    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7227   -0.1072    0.4982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4211   -0.0643    1.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -0.6447    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237   -1.9545    0.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618   -0.2461    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -1.1868    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261   -2.3835    0.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481   -0.7581    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058   -1.7710    0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -2.5511   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244    2.2423   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667    2.7332   -1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4019    2.0163   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6596    2.5402   -1.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4276   -1.6460    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595   -1.7570    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -1.0438    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903   -0.6031    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619    2.9838   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9357    3.4108   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3238   -0.9975    2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4887    0.1974    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9845    0.7517    2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5142   -2.3581    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -3.1885   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -1.8202   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3592   -3.1800   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151    2.8049   -1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615    3.7033   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4885    2.0446   -1.0523 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 20  6  2  0
 17  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  9 31  1  0
 11 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 22 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 26 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,7,4'-Trihydroxy-3,6,3'-trimethoxyflavone	HMDB
5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxy-4H-1-benzopyran-4-one, 9ci	HMDB
Jaceidine	HMDB
Polycladin	HMDB
Quercetagetin 3,3',6-trimethyl ether	HMDB

Chemical Formula

C₁₈H₁₆O₈

Average Molecular Weight

360.3148

Monoisotopic Molecular Weight

360.084517488

IUPAC Name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxy-4H-chromen-4-one

Traditional Name

jaceidin

CAS Registry Number

10173-01-0

SMILES

COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O1)C=C(O)C(OC)=C2O

InChI Identifier

InChI=1S/C18H16O8/c1-23-11-6-8(4-5-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21/h4-7,19-21H,1-3H3

InChI Key

XUWTZJRCCPNNJR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

6-O-methylated flavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
3-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
3-methoxychromone
Chromone
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Pyranone
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12112999 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033819)

Cellular substructure

Membrane (HMDB: HMDB0033819)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033819)

Source

Exogenous

Food

Food (HMDB: HMDB0033819)

Fruit

Drupe

Sweet cherry (FooDB: FOOD00145)

Fruits (FooDB: FOOD00871)

Herb and spice

Herb

German camomile (FooDB: FOOD00107)

Endogenous

Plant

Plant (HMDB: HMDB0033819)

Process

Not Available

Role

Biological role

anti inflammatory (HMDB: HMDB0033819)
anti spasmodic (HMDB: HMDB0033819)

Nutrient

Nutrient (HMDB: HMDB0033819)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	130 - 135 °C	Not Available
Boiling Point	647.80 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	160.4 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.560 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.073 g/L	ALOGPS
logP	2.89	ALOGPS
logP	2.26	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	6.96	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	92.56 m³·mol⁻¹	ChemAxon
Polarizability	35.47 Å³	ChemAxon
Number of Rings	3	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
DeepCCS	[M+H]+	183.617	30932474
DeepCCS	[M-H]-	181.259	30932474
DeepCCS	[M-2H]-	215.291	30932474
DeepCCS	[M+Na]+	190.519	30932474
AllCCS	[M+H]+	182.9	32859911
AllCCS	[M+H-H2O]+	179.6	32859911
AllCCS	[M+NH4]+	185.9	32859911
AllCCS	[M+Na]+	186.7	32859911
AllCCS	[M-H]-	183.9	32859911
AllCCS	[M+Na-2H]-	183.5	32859911
AllCCS	[M+HCOO]-	183.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Jaceidin	COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O1)C=C(O)C(OC)=C2O	5391.8	Standard polar	33892256
Jaceidin	COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O1)C=C(O)C(OC)=C2O	3295.4	Standard non polar	33892256
Jaceidin	COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O1)C=C(O)C(OC)=C2O	3181.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Jaceidin,1TMS,isomer #1	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	3307.8	Semi standard non polar	33892256
Jaceidin,1TMS,isomer #2	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	3306.0	Semi standard non polar	33892256
Jaceidin,1TMS,isomer #3	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	3285.7	Semi standard non polar	33892256
Jaceidin,2TMS,isomer #1	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	3199.4	Semi standard non polar	33892256
Jaceidin,2TMS,isomer #2	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	3155.8	Semi standard non polar	33892256
Jaceidin,2TMS,isomer #3	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	3208.5	Semi standard non polar	33892256
Jaceidin,3TMS,isomer #1	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	3148.7	Semi standard non polar	33892256
Jaceidin,1TBDMS,isomer #1	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	3555.8	Semi standard non polar	33892256
Jaceidin,1TBDMS,isomer #2	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	3543.5	Semi standard non polar	33892256
Jaceidin,1TBDMS,isomer #3	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	3512.1	Semi standard non polar	33892256
Jaceidin,2TBDMS,isomer #1	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	3721.2	Semi standard non polar	33892256
Jaceidin,2TBDMS,isomer #2	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	3635.4	Semi standard non polar	33892256
Jaceidin,2TBDMS,isomer #3	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	3675.9	Semi standard non polar	33892256
Jaceidin,3TBDMS,isomer #1	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	3818.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Jaceidin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0159-0429000000-145a47a3a53266eddb12	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jaceidin GC-MS (3 TMS) - 70eV, Positive	splash10-0ik9-1121390000-97d6f2d695567b3e0b55	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jaceidin 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Jaceidin Linear Ion Trap , negative-QTOF	splash10-0006-0009000000-13fb0456b72c249f3ea2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Jaceidin , negative-QTOF	splash10-0006-0009000000-8676e6c70cd06586e664	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Jaceidin Linear Ion Trap , positive-QTOF	splash10-0002-0009000000-4dc1b38a648f7e70aba7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Jaceidin Linear Ion Trap , positive-QTOF	splash10-0uxr-0009000000-aad87c0559728459874e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Jaceidin Linear Ion Trap , positive-QTOF	splash10-001i-0009000200-b5ca7a174b3c195fce5a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Jaceidin , positive-QTOF	splash10-0ik9-0249000000-d2fbafa0c216896e412b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Jaceidin 40V, Negative-QTOF	splash10-0k9i-0290000000-18d94475bca15620dd68	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Jaceidin 20V, Negative-QTOF	splash10-004l-0019000000-5274b97cec56d22a4c73	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Jaceidin 10V, Positive-QTOF	splash10-03di-0009000000-4486992fc38241c60b50	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Jaceidin 20V, Positive-QTOF	splash10-03di-0009000000-b7d112bd57574bf3b66e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Jaceidin 10V, Negative-QTOF	splash10-0a4l-0009000000-05233ea79066dba567c8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Jaceidin 40V, Positive-QTOF	splash10-0udi-0169000000-f54a0332601dcde251fb	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jaceidin 10V, Positive-QTOF	splash10-03di-0009000000-8902a410974b90838a2c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jaceidin 20V, Positive-QTOF	splash10-03di-0009000000-6b296dacdfc7b44288e9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jaceidin 40V, Positive-QTOF	splash10-0159-0429000000-97b3175a0d2ac91ef912	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jaceidin 10V, Negative-QTOF	splash10-0a4i-0009000000-9bbd52448f0a507d13b0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jaceidin 20V, Negative-QTOF	splash10-0a4l-0009000000-42f032c15e60b6543453	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jaceidin 40V, Negative-QTOF	splash10-03mi-1898000000-82544afb988fdeb541ec	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jaceidin 10V, Negative-QTOF	splash10-0a4i-0009000000-f8e67485e1c0a329c315	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jaceidin 20V, Negative-QTOF	splash10-0a4i-0309000000-153d281e819bcbb0910a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jaceidin 40V, Negative-QTOF	splash10-00yl-1912000000-3ac64a17bd880953338c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jaceidin 10V, Positive-QTOF	splash10-03di-0009000000-ef0e36da9abfe27aa076	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jaceidin 20V, Positive-QTOF	splash10-03di-0009000000-97d15839107665ea85c9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jaceidin 40V, Positive-QTOF	splash10-02ai-1914000000-46d684e343d7847be6bb	2021-09-22	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

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Jaceidin

METLIN ID

Not Available

PubChem Compound

5464461

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1486511

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 Jaceidin (HMDB0033819)

MOL for HMDB0033819 (Jaceidin)

3D MOL for HMDB0033819 (Jaceidin)

3D SDF for HMDB0033819 (Jaceidin)

3D-SDF for HMDB0033819 (Jaceidin)

PDB for HMDB0033819 (Jaceidin)

3D PDB for HMDB0033819 (Jaceidin)

SMILES for HMDB0033819 (Jaceidin)

INCHI for HMDB0033819 (Jaceidin)

Structure for HMDB0033819 (Jaceidin)

3D Structure for HMDB0033819 (Jaceidin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra