NP-MRD: Showing NP-Card for 3-methoxytyramine-betaxanthin (NP0305905)

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Record Information

Version

2.0

Created at

2022-09-10 22:04:18 UTC

Updated at

2022-09-10 22:04:18 UTC

NP-MRD ID

NP0305905

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-methoxytyramine-betaxanthin

Description

(2S,4E)-4-[(2Z)-2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid belongs to the class of organic compounds known as methoxyphenols. 3-methoxytyramine-betaxanthin is found in Beta vulgaris and Celosia argentea. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety (2S,4E)-4-[(2Z)-2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

3-Methoxytyramine-betaxanthin
  Mrv1652304022019342D          

 27 28  0  0  1  0            999 V2000
   13.7356  -11.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356  -12.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0211  -11.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0211  -12.8223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3066  -11.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3066  -12.4097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5921  -12.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5921  -13.6473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8775  -12.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4501  -12.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1645  -12.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4500  -13.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0311  -10.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4446   -9.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4446   -8.9060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6599   -7.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6599   -8.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9454   -7.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9454   -9.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2310   -7.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2310   -8.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4886   -9.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4445   -7.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9294   -8.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4626   -7.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7190  -11.8284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7708   -7.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
  6  7  1  6  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 22  1  0  0  0  0
 23 16  1  0  0  0  0
 17 16  1  0  0  0  0
 24 23  1  0  0  0  0
 15 24  1  0  0  0  0
  6 26  1  1  0  0  0
 20 25  1  0  0  0  0
 25 27  1  0  0  0  0
M  END

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
    4.7305   -2.5056    1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913   -1.1790    1.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456   -0.2636    0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567   -0.6073   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180    0.3061   -1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617   -0.0992   -2.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456    0.1327   -1.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128   -0.6884   -0.6566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -0.6713   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706    0.1754   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635    0.2945    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    1.1910   -0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7294    1.1945   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7647    2.0743   -0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9274    2.0335   -0.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5136    2.9564   -1.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0540    0.3091    0.9224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2741   -0.9002    1.0728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6941   -1.7147    2.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6420   -1.3322    2.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605   -2.8961    2.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076   -0.4656    1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828    1.5961   -1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7798    1.9661   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2071    1.0466    0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1012    1.3669    1.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402   -2.8585    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715   -3.1031    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6539   -2.5704    1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953   -1.6244   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    0.4929   -3.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302   -1.1661   -2.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170    1.2094   -1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981   -0.1625   -2.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808   -1.2915    0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    0.7879   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076    1.8540   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4543    2.6054   -2.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8498    0.5216    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3088   -1.4429    0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -3.1416    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8366    0.2843    2.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686   -1.3167    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580    2.3289   -1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1499    2.9829   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683    2.2904    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 22  1  0
 22 11  1  0
 11 10  2  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  3 25  2  0
 25 26  1  0
 25 24  1  0
 24 23  2  0
 11 12  1  0
 12 13  2  0
 13 17  1  0
 13 14  1  0
 14 16  1  0
 14 15  2  0
 18 19  1  0
 19 21  1  0
 19 20  2  0
 17 18  1  0
 23  5  1  0
 18 40  1  6
 22 42  1  0
 22 43  1  0
 10 36  1  0
  9 35  1  0
  7 33  1  0
  7 34  1  0
  6 31  1  0
  6 32  1  0
  4 30  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 26 46  1  0
 24 45  1  0
 23 44  1  0
 12 37  1  0
 17 39  1  0
 16 38  1  0
 21 41  1  0
M  END

3-Methoxytyramine-betaxanthin
  Mrv1652304022019342D          

 27 28  0  0  1  0            999 V2000
   13.7356  -11.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356  -12.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0211  -11.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0211  -12.8223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3066  -11.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3066  -12.4097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5921  -12.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5921  -13.6473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8775  -12.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4501  -12.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1645  -12.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4500  -13.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0311  -10.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4446   -9.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4446   -8.9060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6599   -7.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6599   -8.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9454   -7.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9454   -9.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2310   -7.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2310   -8.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4886   -9.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4445   -7.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9294   -8.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4626   -7.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7190  -11.8284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7708   -7.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
  6  7  1  6  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 22  1  0  0  0  0
 23 16  1  0  0  0  0
 17 16  1  0  0  0  0
 24 23  1  0  0  0  0
 15 24  1  0  0  0  0
  6 26  1  1  0  0  0
 20 25  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0305905

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(C\C(=C/C=N\CCC2=CC(OC)=C(O)C=C2)C=C(N1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O6/c1-26-16-10-11(2-3-15(16)21)4-6-19-7-5-12-8-13(17(22)23)20-14(9-12)18(24)25/h2-3,5,7-8,10,14,20-21H,4,6,9H2,1H3,(H,22,23)(H,24,25)/b12-5-,19-7-/t14-/m0/s1

> <INCHI_KEY>
SBHOSQZNRDXQAX-WSESCXGKSA-N

> <FORMULA>
C18H20N2O6

> <MOLECULAR_WEIGHT>
360.366

> <EXACT_MASS>
360.132136372

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.702226938874816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4E)-4-[(2Z)-2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
-2.0425648760374853

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.29515500703668

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.590579113510906

> <JCHEM_PKA_STRONGEST_BASIC>
11.808104316352866

> <JCHEM_POLAR_SURFACE_AREA>
128.45000000000002

> <JCHEM_REFRACTIVITY>
95.5455

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4E)-4-[(2Z)-2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 3-Methoxytyramine-betaxanthin                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-APR-20         0                                  
HETATM    1  C   UNK     0      25.640 -21.625   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.640 -23.165   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.306 -20.855   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      24.306 -23.935   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      22.972 -21.625   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.972 -23.165   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.639 -23.935   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      21.639 -25.475   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      20.305 -23.165   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      26.974 -23.935   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      28.307 -23.165   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      26.973 -25.475   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      24.325 -19.371   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.230 -18.294   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      23.230 -16.625   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      21.765 -14.609   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.765 -16.149   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.431 -13.839   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.431 -16.919   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.098 -14.609   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.098 -16.149   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      17.712 -16.902   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      23.230 -14.133   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.135 -15.379   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      17.664 -13.878   0.000  0.00  0.00           O+0
HETATM   26  H   UNK     0      21.875 -22.080   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0      16.372 -14.718   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    4   10                                                  
CONECT    3    1    5   13                                                  
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5    7   26                                             
CONECT    7    8    9    6                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10   11   12    2                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    3   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   24                                                       
CONECT   16   18   23   17                                                  
CONECT   17   19   16                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   21   25                                                  
CONECT   21   19   20   22                                                  
CONECT   22   21                                                            
CONECT   23   16   24                                                       
CONECT   24   23   15                                                       
CONECT   25   20   27                                                       
CONECT   26    6                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Value	Source
(2S,4E)-4-[(2Z)-2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylate	Generator

Chemical Formula

C₁₈H₂₀N₂O₆

Average Mass

360.3660 Da

Monoisotopic Mass

360.13214 Da

IUPAC Name

(2S,4E)-4-[(2Z)-2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

Traditional Name

(2S,4E)-4-[(2Z)-2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@]1(C\C(=C/C=N\CCC2=CC(OC)=C(O)C=C2)C=C(N1)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C18H20N2O6/c1-26-16-10-11(2-3-15(16)21)4-6-19-7-5-12-8-13(17(22)23)20-14(9-12)18(24)25/h2-3,5,7-8,10,14,20-21H,4,6,9H2,1H3,(H,22,23)(H,24,25)/b12-5-,19-7-/t14-/m0/s1

InChI Key

SBHOSQZNRDXQAX-WSESCXGKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Beta vulgaris	LOTUS Database	35616633
Celosia argentea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Alpha-amino acid
Alpha-amino acid or derivatives
Methoxyphenol
L-alpha-amino acid
Phenoxy compound
Methoxybenzene
Anisole
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Tetrahydropyridine
Dicarboxylic acid or derivatives
Hydropyridine
Monocyclic benzene moiety
Amino acid
Amino acid or derivatives
Shiff base
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Secondary aliphatic amine
Carboxylic acid derivative
Carboxylic acid
Ether
Enamine
Secondary amine
Aldimine
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Imine
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

phenols (CHEBI:81319 )
Betaxanthins (C17754 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	2.19	ALOGPS
logP	-2	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	11.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	128.45 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	95.55 m³·mol⁻¹	ChemAxon
Polarizability	36.7 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C17754

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

81319

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-methoxytyramine-betaxanthin (NP0305905)

MOL for NP0305905 (3-methoxytyramine-betaxanthin)

3D MOL for NP0305905 (3-methoxytyramine-betaxanthin)

3D SDF for NP0305905 (3-methoxytyramine-betaxanthin)

3D-SDF for NP0305905 (3-methoxytyramine-betaxanthin)

PDB for NP0305905 (3-methoxytyramine-betaxanthin)

3D PDB for NP0305905 (3-methoxytyramine-betaxanthin)

SMILES for NP0305905 (3-methoxytyramine-betaxanthin)

INCHI for NP0305905 (3-methoxytyramine-betaxanthin)

Structure for NP0305905 (3-methoxytyramine-betaxanthin)

3D Structure for NP0305905 (3-methoxytyramine-betaxanthin)