NP-MRD: Showing NP-Card for xanthommatin (NP0256399)

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Record Information

Version

2.0

Created at

2022-09-07 21:12:46 UTC

Updated at

2022-09-07 21:12:46 UTC

NP-MRD ID

NP0256399

Secondary Accession Numbers

None

Natural Product Identification

Common Name

xanthommatin

Description

xanthommatin is found in Calliphora vicina and Urechis caupo.

Structure

MOL 3D MOL SDF PDB SMILES InChI

 
  Mrv1533006081518312D          
 
 31 34  0  0  0  0            999 V2000
   10.4629   -9.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1828   -8.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4704  -10.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7429   -8.8432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9140   -9.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1716   -7.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7505  -10.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2016  -10.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0306   -9.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6001   -8.8095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9252  -10.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8990   -7.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4592   -7.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0306  -10.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3145   -8.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6377   -7.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6340  -10.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3145  -10.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3107   -8.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6057   -9.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3426   -7.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6057  -10.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6057   -7.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0193   -7.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0513   -7.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3313   -6.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934   -8.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1846   -7.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934   -8.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1846   -6.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4834   -8.0446    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
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 26  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 12 16  2  0  0  0  0
 20 22  2  0  0  0  0
M  END

     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   -3.9044   -0.9154    2.2530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1550   -1.9775    1.6514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0782   -1.4271    0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668   -0.6313   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6501   -1.1620   -1.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    0.7049   -0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4045    1.5378   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057    2.8470   -1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258    3.3366   -1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149    2.5381   -1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    3.0991   -1.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507    2.4081   -0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717    3.0325   -1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859    2.2986   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9216    2.8764   -0.8801 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    0.9635   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    0.2943   -0.3029 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168   -0.9984   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0913   -1.7045    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1160   -2.9318    0.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2839   -1.0160    0.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644   -1.7341    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343   -1.0643   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851   -1.7946   -0.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725    0.2728   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053    0.9897   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903    0.4394   -0.6021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181    1.1922   -0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9881   -3.0080    1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4552   -4.0385    0.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3551   -2.8753    0.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126   -0.5920    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377   -1.2725    3.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -2.5051    2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480   -2.3772    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081   -0.9689    1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4113    1.1604   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609    3.5207   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567    4.3758   -1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    4.0934   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651   -0.4723   -0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406   -2.7884    0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   -1.5325   -0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8147   -2.1935    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6 28  2  0
 28 27  1  0
 27 26  2  0
 26 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 18 19  1  0
 19 21  1  0
 19 20  2  0
  2 29  1  0
 29 31  1  0
 29 30  2  0
  7  6  1  0
 25 16  1  0
 10 28  1  0
 25 26  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  1
  3 35  1  0
  3 36  1  0
  9 39  1  0
  8 38  1  0
  7 37  1  0
 13 40  1  0
 22 42  1  0
 24 43  1  0
 21 41  1  0
 31 44  1  0
M  END

 
  Mrv1533006081518312D          
 
 31 34  0  0  0  0            999 V2000
   10.4629   -9.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1828   -8.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4704  -10.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7429   -8.8432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9140   -9.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1716   -7.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7505  -10.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2016  -10.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0306   -9.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6001   -8.8095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9252  -10.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8990   -7.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4592   -7.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0306  -10.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3145   -8.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6377   -7.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6340  -10.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3145  -10.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3107   -8.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6057   -9.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3426   -7.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6057  -10.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6057   -7.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0193   -7.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0513   -7.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3313   -6.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934   -8.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1846   -7.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934   -8.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1846   -6.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4834   -8.0446    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
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 26  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 12 16  2  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0256399

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CC(=O)C1=C2N=C3C(OC2=CC=C1)=CC(=O)C1=NC(=CC(O)=C31)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)

> <INCHI_KEY>
QLAHWTNCEYYDRR-UHFFFAOYSA-N

> <FORMULA>
C20H13N3O8

> <MOLECULAR_WEIGHT>
423.337

> <EXACT_MASS>
423.070264391

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
40.375015365700676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(3-amino-3-carboxypropanoyl)-4-hydroxy-12-oxo-12H-10-oxa-1,5-diazatetraphene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-3.66038509013429

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.0318125137510403

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4203296151035594

> <JCHEM_PKA_STRONGEST_BASIC>
9.090219775513702

> <JCHEM_POLAR_SURFACE_AREA>
189.47

> <JCHEM_REFRACTIVITY>
105.72609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xanthommatin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JUN-15         0                                  
HETATM    1  C   UNK     0      19.531 -17.277   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.875 -16.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.545 -18.831   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      18.187 -16.507   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      22.239 -17.249   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.854 -14.905   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      18.201 -19.601   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      20.910 -19.601   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.857 -17.284   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      23.520 -16.444   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      22.260 -18.817   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.212 -14.100   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      19.524 -14.156   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      16.857 -18.824   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.520 -16.528   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.590 -14.870   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      23.583 -19.573   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      15.520 -19.601   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.513 -14.989   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.197 -17.284   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.906 -14.093   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.197 -18.824   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.197 -14.219   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.836 -14.233   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      26.229 -14.849   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      24.885 -12.651   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.868 -14.996   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.545 -14.240   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      12.868 -16.606   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0      11.545 -12.721   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.236 -15.017   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10   11                                                  
CONECT    6    2   12   13                                                  
CONECT    7    3   14                                                       
CONECT    8    3   11                                                       
CONECT    9    4   15   14                                                  
CONECT   10    5   16                                                       
CONECT   11    5   17    8                                                  
CONECT   12    6   16                                                       
CONECT   13    6                                                            
CONECT   14    7   18    9                                                  
CONECT   15    9   19   20                                                  
CONECT   16   10   21   12                                                  
CONECT   17   11                                                            
CONECT   18   14   22                                                       
CONECT   19   15   23   24                                                  
CONECT   20   15   22                                                       
CONECT   21   16   25   26                                                  
CONECT   22   18   20                                                       
CONECT   23   19   27                                                       
CONECT   24   19                                                            
CONECT   25   21                                                            
CONECT   26   21                                                            
CONECT   27   23   28   29                                                  
CONECT   28   27   30   31                                                  
CONECT   29   27                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Value	Source
Xanthomattin	MeSH

Chemical Formula

C₂₀H₁₃N₃O₈

Average Mass

423.3370 Da

Monoisotopic Mass

423.07026 Da

IUPAC Name

6-(3-amino-3-carboxypropanoyl)-4-hydroxy-12-oxo-12H-10-oxa-1,5-diazatetraphene-2-carboxylic acid

Traditional Name

xanthommatin

CAS Registry Number

Not Available

SMILES

NC(CC(=O)C1=C2N=C3C(OC2=CC=C1)=CC(=O)C1=NC(=CC(O)=C31)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)

InChI Key

QLAHWTNCEYYDRR-UHFFFAOYSA-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
Calliphora vicina	LOTUS Database	35616633
Urechis caupo	LOTUS Database	35616633

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as phenoxazines. These are polycyclic aromatic compounds containing a phenoxazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a 1,4-oxazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxazines

Sub Class

Phenoxazines

Direct Parent

Phenoxazines

Alternative Parents

Substituents

Phenoxazine
Quinoline-2-carboxylic acid
Dihydroquinolone
Butyrophenone
Quinoline
Dihydroquinoline
Alpha-amino acid or derivatives
Alpha-amino acid
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Acetophenone
Aryl alkyl ketone
Aryl ketone
Gamma-keto acid
Amino fatty acid
Fatty acyl
Benzenoid
Pyridine
Keto acid
Dicarboxylic acid or derivatives
Beta-aminoketone
Heteroaromatic compound
Vinylogous amide
Amino acid
Ketone
Amino acid or derivatives
Oxacycle
Azacycle
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	-0.07	ALOGPS
logP	-3.7	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	0.42	ChemAxon
pKa (Strongest Basic)	9.09	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	189.47 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	105.73 m³·mol⁻¹	ChemAxon
Polarizability	40.38 Å³	ChemAxon
Number of Rings	4	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

88775

KEGG Compound ID

C01969

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

98312

PDB ID

Not Available

ChEBI ID

16550

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for xanthommatin (NP0256399)

MOL for NP0256399 (xanthommatin)

3D MOL for NP0256399 (xanthommatin)

3D SDF for NP0256399 (xanthommatin)

3D-SDF for NP0256399 (xanthommatin)

PDB for NP0256399 (xanthommatin)

3D PDB for NP0256399 (xanthommatin)

SMILES for NP0256399 (xanthommatin)

INCHI for NP0256399 (xanthommatin)

Structure for NP0256399 (xanthommatin)

3D Structure for NP0256399 (xanthommatin)