NP-MRD: Showing NP-Card for dopaxanthin (NP0309027)

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Record Information

Version

1.0

Created at

2022-09-11 03:17:42 UTC

Updated at

2022-09-11 03:17:43 UTC

NP-MRD ID

NP0309027

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dopaxanthin

Description

Dopaxanthin belongs to the class of organic compounds known as bactoprenol diphosphates. These are polyprenyl compounds consisting of a diphosphate group substituted by a bactoprenyl moiety. Dopaxanthin is a very strong basic compound (based on its pKa). Dopaxanthin can also be produced by the reaction between portulacaxanthin II, L-ascorbate, and O2, with L-dehydro-ascorbate and H2O as byproducts. dopaxanthin is found in Glottiphyllum longum. Dopaxanthin is produce from the reaction between dopaxanthin quinone and water, with oxygen as the byproduct.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241203502D          

 28 29  0  0  1  0            999 V2000
   23.3402   -7.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6183   -7.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0482   -7.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3436   -6.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6114   -8.7230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.0414   -8.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6320   -6.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3265   -9.1424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8931   -9.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7496   -9.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6252   -5.4196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1849   -8.7092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8827   -9.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7392   -9.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4680   -8.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1099   -4.7527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6252   -4.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9349   -4.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8415   -4.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3405   -5.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3405   -4.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1299   -3.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8415   -5.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4150   -4.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1299   -5.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4150   -5.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6965   -3.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6965   -5.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
  6  8  1  0  0  0  0
 25 26  2  0  0  0  0
M  END

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
   -6.1972   -2.2053   -1.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9548   -2.0239   -1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035   -2.7592   -2.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4066   -1.0225   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097   -0.8096   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821    0.2043    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2461    0.3129    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528    1.3111    1.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245    1.4171    1.7280 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046    0.5454    0.9796 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7927    1.1573    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233    0.4272    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639   -0.5936    0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5287   -1.2766    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780   -0.9517   -1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7526   -1.6332   -1.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0399    0.0719   -1.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842    0.4083   -3.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    0.7391   -0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666   -0.8406    1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416   -1.1191    2.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903   -1.8699    0.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4369    1.1074    1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8386    1.1138    0.7308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9101    1.9681   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2861    1.4550   -1.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5728    3.3107   -0.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2435   -0.2260    0.4213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481   -3.7605   -1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3921   -1.3636   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -0.3368    0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655    1.9794    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916    0.5424   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879    2.2209    0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082    1.1780    2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257   -0.9017    1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1120   -2.0826    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489   -2.3679   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9761   -0.0773   -3.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155    1.5497   -1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394   -2.2542   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235    0.7707    2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008    2.1721    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4940    1.5393    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934    3.6046   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1055   -0.6312    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 20  1  0
 20 21  2  0
 20 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  2  0
  6 23  1  0
 23 24  1  0
 24 28  1  0
 28  4  1  0
  4  5  2  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
 24 25  1  0
 25 27  1  0
 25 26  2  0
 19 12  1  0
  5  6  1  0
 22 41  1  0
 10 33  1  6
 11 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
  8 32  1  0
  7 31  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  1
 28 46  1  0
  5 30  1  0
  3 29  1  0
 27 45  1  0
M  END


  Mrv0541 02241203502D          

 28 29  0  0  1  0            999 V2000
   23.3402   -7.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6183   -7.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0482   -7.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3436   -6.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6114   -8.7230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.0414   -8.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6320   -6.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3265   -9.1424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8931   -9.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7496   -9.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6252   -5.4196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1849   -8.7092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8827   -9.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7392   -9.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4680   -8.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1099   -4.7527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6252   -4.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9349   -4.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8415   -4.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3405   -5.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3405   -4.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1299   -3.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8415   -5.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4150   -4.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1299   -5.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4150   -5.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6965   -3.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6965   -5.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
  6  8  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0309027

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)[C@H](CC1=CC=C(O)C(O)=C1)\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b10-3-,19-4-/t11-,13-/m0/s1

> <INCHI_KEY>
YSNPSKZBOQYUHH-AFUNOPLTSA-N

> <FORMULA>
C18H18N2O8

> <MOLECULAR_WEIGHT>
390.3441

> <EXACT_MASS>
390.106315562

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
37.66967207845899

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
-0.477886773489572

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8660634718557474

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4856635584974236

> <JCHEM_PKA_STRONGEST_BASIC>
8.224162298136392

> <JCHEM_POLAR_SURFACE_AREA>
176.75

> <JCHEM_REFRACTIVITY>
96.8931

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dopaxanthin

> <JCHEM_VEBER_RULE>
0

$$$$

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  C   UNK     0      43.568 -13.986   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      42.221 -14.737   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      44.890 -14.762   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      43.575 -12.446   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      42.208 -16.283   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      44.877 -16.302   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      42.246 -11.669   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      43.543 -17.066   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      40.867 -17.046   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      46.199 -17.091   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      42.234 -10.117   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      39.545 -16.257   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      40.848 -18.586   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      46.180 -18.631   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      47.540 -16.328   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      43.138  -8.872   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      42.234  -7.627   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.678  -8.865   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      40.771  -8.108   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      45.436 -10.200   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      45.436  -7.524   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      39.442  -7.332   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      40.771  -9.642   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      38.108  -8.108   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      39.442 -10.418   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.108  -9.648   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      36.767  -7.332   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      36.767 -10.412   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    1    7                                                       
CONECT    5    2    8    9                                                  
CONECT    6    3   10    8                                                  
CONECT    7    4   11                                                       
CONECT    8    5    6                                                       
CONECT    9    5   12   13                                                  
CONECT   10    6   14   15                                                  
CONECT   11    7   16                                                       
CONECT   12    9                                                            
CONECT   13    9                                                            
CONECT   14   10                                                            
CONECT   15   10                                                            
CONECT   16   11   17   18                                                  
CONECT   17   16   19                                                       
CONECT   18   16   20   21                                                  
CONECT   19   17   22   23                                                  
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   19   24                                                       
CONECT   23   19   25                                                       
CONECT   24   22   26   27                                                  
CONECT   25   23   26                                                       
CONECT   26   24   28   25                                                  
CONECT   27   24                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

View in JSmol

Synonyms

Value	Source
3-Dihydropyridine-2,6-dicarboxylic acid	HMDB
(2S)-4-[(2Z)-2-{[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylate	HMDB

Chemical Formula

C₁₈H₁₈N₂O₈

Average Mass

390.3441 Da

Monoisotopic Mass

390.10632 Da

IUPAC Name

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

Traditional Name

dopaxanthin

CAS Registry Number

Not Available

SMILES

OC(=O)[C@H](CC1=CC=C(O)C(O)=C1)\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b10-3-,19-4-/t11-,13-/m0/s1

InChI Key

YSNPSKZBOQYUHH-AFUNOPLTSA-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
Glottiphyllum longum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bactoprenol diphosphates. These are polyprenyl compounds consisting of a diphosphate group substituted by a bactoprenyl moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Bactoprenol diphosphates

Alternative Parents

Substituents

Polyterpenoid
Bactoprenol diphosphate
Polyprenyl diphosphate
Polyprenyl monophosphate
Organic pyrophosphate
Isoprenoid phosphate
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

all-trans-polyprenyl diphosphate (CHEBI:84599 )

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	1.99	ALOGPS
logP	-0.48	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	1.49	ChemAxon
pKa (Strongest Basic)	8.22	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	176.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	96.89 m³·mol⁻¹	ChemAxon
Polarizability	37.67 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0012221

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB028865

KNApSAcK ID

C00001587

Chemspider ID

Not Available

KEGG Compound ID

C08543

BioCyc ID

CPD-8671

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

4700

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for dopaxanthin (NP0309027)

MOL for NP0309027 (dopaxanthin)

3D MOL for NP0309027 (dopaxanthin)

3D SDF for NP0309027 (dopaxanthin)

3D-SDF for NP0309027 (dopaxanthin)

PDB for NP0309027 (dopaxanthin)

3D PDB for NP0309027 (dopaxanthin)

SMILES for NP0309027 (dopaxanthin)

INCHI for NP0309027 (dopaxanthin)

Structure for NP0309027 (dopaxanthin)

3D Structure for NP0309027 (dopaxanthin)