NP-MRD: Showing NP-Card for 3-[(2-amino-8-formyl-3-oxophenoxazin-1-yl)sulfanyl]-2-[(1-hydroxyethylidene)amino]propanoic acid (NP0299605)

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Record Information

Version

2.0

Created at

2022-09-10 11:31:37 UTC

Updated at

2022-09-10 11:31:38 UTC

NP-MRD ID

NP0299605

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(2-amino-8-formyl-3-oxophenoxazin-1-yl)sulfanyl]-2-[(1-hydroxyethylidene)amino]propanoic acid

Description

3-[(2-Amino-8-formyl-3-oxo-3H-phenoxazin-1-yl)sulfanyl]-2-[(1-hydroxyethylidene)amino]propanoic acid 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. 3-[(2-amino-8-formyl-3-oxophenoxazin-1-yl)sulfanyl]-2-[(1-hydroxyethylidene)amino]propanoic acid is found in Streptomyces griseus. Based on a literature review very few articles have been published on 3-[(2-amino-8-formyl-3-oxo-3H-phenoxazin-1-yl)sulfanyl]-2-[(1-hydroxyethylidene)amino]propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102213312D          

 28 30  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  8 24  2  0  0  0  0
 24 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END

     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
    5.3345   -1.9274   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813   -0.7935    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960    0.4973   -0.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -0.9694    1.0168 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761    0.1314    1.4169 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2548    0.1559    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    0.3106   -1.1157 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995    0.3711   -2.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366    0.3091   -1.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2199    0.1997   -0.1580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380    0.1404    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6182    0.0278    1.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666   -0.0335    2.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -0.1524    3.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841   -0.1980    4.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997    0.0194    1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8507    0.1319    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5950    0.1903   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171    0.2972   -1.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771    0.3611   -2.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697    0.4729   -3.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219    0.5326   -4.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9630    0.6354   -5.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508    0.4833   -3.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    0.5522   -4.1447 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121    0.0975    2.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186   -0.8291    3.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229    1.0950    3.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7864   -1.7612   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773   -2.8854   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2094   -1.9338    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5849    0.9539    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292    1.0806    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    1.0565    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670   -0.7504    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696   -0.0165    2.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0216   -0.1983    4.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0050   -0.0267    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7645    0.1703   -0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    0.5090   -4.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109    1.3844   -4.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596   -0.2240   -4.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    1.7016    4.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8 24  2  0
 24 25  1  0
 24 22  1  0
 22 23  2  0
 22 21  1  0
 21 20  2  0
 20 19  1  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
 16 13  2  0
 13 14  1  0
 14 15  2  0
 13 12  1  0
 12 11  2  0
 11 10  1  0
 10  9  2  0
  5 26  1  0
 26 28  1  0
 26 27  2  0
  9  8  1  0
  9 20  1  0
 11 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  5 33  1  1
  6 34  1  0
  6 35  1  0
 25 41  1  0
 25 42  1  0
 21 40  1  0
 17 39  1  0
 16 38  1  0
 14 37  1  0
 12 36  1  0
 28 43  1  0
M  END


  Mrv1652309102213312D          

 28 30  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  8 24  2  0  0  0  0
 24 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0299605

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)=NC(CSC1=C(N)C(=O)C=C2OC3=CC=C(C=O)C=C3N=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H15N3O6S/c1-8(23)20-11(18(25)26)7-28-17-15(19)12(24)5-14-16(17)21-10-4-9(6-22)2-3-13(10)27-14/h2-6,11H,7,19H2,1H3,(H,20,23)(H,25,26)

> <INCHI_KEY>
CBXHEDPBKOZZSI-UHFFFAOYSA-N

> <FORMULA>
C18H15N3O6S

> <MOLECULAR_WEIGHT>
401.39

> <EXACT_MASS>
401.068156389

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
38.93566627198686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2-amino-8-formyl-3-oxo-3H-phenoxazin-1-yl)sulfanyl]-2-[(1-hydroxyethylidene)amino]propanoic acid

> <JCHEM_LOGP>
0.8316721136666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.4119456456247175

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.157035575085397

> <JCHEM_PKA_STRONGEST_BASIC>
0.3980560107522132

> <JCHEM_POLAR_SURFACE_AREA>
151.64

> <JCHEM_REFRACTIVITY>
106.84639999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2-amino-8-formyl-3-oxophenoxazin-1-yl)sulfanyl]-2-[(1-hydroxyethylidene)amino]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       1.334  -8.470   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.334 -11.550   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335 -15.400   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000 -15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.334 -13.090   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001  -8.470   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   26                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   24                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   11   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19    9   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    8   25                                                  
CONECT   25   24                                                            
CONECT   26    5   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Value	Source
3-[(2-Amino-8-formyl-3-oxo-3H-phenoxazin-1-yl)sulfanyl]-2-[(1-hydroxyethylidene)amino]propanoate	Generator
3-[(2-Amino-8-formyl-3-oxo-3H-phenoxazin-1-yl)sulphanyl]-2-[(1-hydroxyethylidene)amino]propanoate	Generator
3-[(2-Amino-8-formyl-3-oxo-3H-phenoxazin-1-yl)sulphanyl]-2-[(1-hydroxyethylidene)amino]propanoic acid	Generator

Chemical Formula

C₁₈H₁₅N₃O₆S

Average Mass

401.3900 Da

Monoisotopic Mass

401.06816 Da

IUPAC Name

3-[(2-amino-8-formyl-3-oxo-3H-phenoxazin-1-yl)sulfanyl]-2-[(1-hydroxyethylidene)amino]propanoic acid

Traditional Name

3-[(2-amino-8-formyl-3-oxophenoxazin-1-yl)sulfanyl]-2-[(1-hydroxyethylidene)amino]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(O)=NC(CSC1=C(N)C(=O)C=C2OC3=CC=C(C=O)C=C3N=C12)C(O)=O

InChI Identifier

InChI=1S/C18H15N3O6S/c1-8(23)20-11(18(25)26)7-28-17-15(19)12(24)5-14-16(17)21-10-4-9(6-22)2-3-13(10)27-14/h2-6,11H,7,19H2,1H3,(H,20,23)(H,25,26)

InChI Key

CBXHEDPBKOZZSI-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
Streptomyces griseus	LOTUS Database	35616633

Chemical Taxonomy

Description

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
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Cysteine or derivatives
Alpha-amino acid or derivatives
Thiophenol ether
Aryl thioether
Alkylarylthioether
Aryl-aldehyde
Vinylogous thioester
Benzenoid
Heteroaromatic compound
Acetamide
Amino acid
Amino acid or derivatives
Cyclic ketone
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Sulfenyl compound
Thioether
Organic oxygen compound
Hydrocarbon derivative
Amine
Organic nitrogen compound
Aldehyde
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Carbonyl group
Organic oxide
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	0.83	ChemAxon
pKa (Strongest Acidic)	3.16	ChemAxon
pKa (Strongest Basic)	0.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	151.64 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	106.85 m³·mol⁻¹	ChemAxon
Polarizability	38.94 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	Yes	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

8267975

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10092439

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(2-amino-8-formyl-3-oxophenoxazin-1-yl)sulfanyl]-2-[(1-hydroxyethylidene)amino]propanoic acid (NP0299605)

MOL for NP0299605 (3-[(2-amino-8-formyl-3-oxophenoxazin-1-yl)sulfanyl]-2-[(1-hydroxyethylidene)amino]propanoic acid)

3D MOL for NP0299605 (3-[(2-amino-8-formyl-3-oxophenoxazin-1-yl)sulfanyl]-2-[(1-hydroxyethylidene)amino]propanoic acid)

3D SDF for NP0299605 (3-[(2-amino-8-formyl-3-oxophenoxazin-1-yl)sulfanyl]-2-[(1-hydroxyethylidene)amino]propanoic acid)

3D-SDF for NP0299605 (3-[(2-amino-8-formyl-3-oxophenoxazin-1-yl)sulfanyl]-2-[(1-hydroxyethylidene)amino]propanoic acid)

PDB for NP0299605 (3-[(2-amino-8-formyl-3-oxophenoxazin-1-yl)sulfanyl]-2-[(1-hydroxyethylidene)amino]propanoic acid)

3D PDB for NP0299605 (3-[(2-amino-8-formyl-3-oxophenoxazin-1-yl)sulfanyl]-2-[(1-hydroxyethylidene)amino]propanoic acid)

SMILES for NP0299605 (3-[(2-amino-8-formyl-3-oxophenoxazin-1-yl)sulfanyl]-2-[(1-hydroxyethylidene)amino]propanoic acid)

INCHI for NP0299605 (3-[(2-amino-8-formyl-3-oxophenoxazin-1-yl)sulfanyl]-2-[(1-hydroxyethylidene)amino]propanoic acid)

Structure for NP0299605 (3-[(2-amino-8-formyl-3-oxophenoxazin-1-yl)sulfanyl]-2-[(1-hydroxyethylidene)amino]propanoic acid)

3D Structure for NP0299605 (3-[(2-amino-8-formyl-3-oxophenoxazin-1-yl)sulfanyl]-2-[(1-hydroxyethylidene)amino]propanoic acid)