NP-MRD: Showing NP-Card for 2-[(1r)-10,12-dihydroxy-3,6,11-trioxo-1,4-dihydro-2-oxatetracen-1-yl]ethanimidic acid (NP0161549)

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Record Information

Version

2.0

Created at

2022-09-02 19:45:14 UTC

Updated at

2022-09-02 19:45:14 UTC

NP-MRD ID

NP0161549

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(1r)-10,12-dihydroxy-3,6,11-trioxo-1,4-dihydro-2-oxatetracen-1-yl]ethanimidic acid

Description

2-[(1R)-10,12-dihydroxy-3,6,11-trioxo-3,4,6,11-tetrahydro-1H-2-oxatetracen-1-yl]ethanimidic acid belongs to the class of organic compounds known as isochromanequinones. These are polycyclic compounds containing an isochromanequinone, which is structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton. 2-[(1r)-10,12-dihydroxy-3,6,11-trioxo-1,4-dihydro-2-oxatetracen-1-yl]ethanimidic acid is found in Kitasatospora aureofaciens. Based on a literature review very few articles have been published on 2-[(1R)-10,12-dihydroxy-3,6,11-trioxo-3,4,6,11-tetrahydro-1H-2-oxatetracen-1-yl]ethanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022221452D          

 27 30  0  0  1  0            999 V2000
    5.7158   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 10 16  1  0  0  0  0
  5 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END

     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
   -3.4460    2.8219    1.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548    2.8639    0.8792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647    1.8309    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1272    2.0963   -1.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261    0.4895    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1786   -0.5810   -0.0391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7661   -0.7780   -1.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3868   -1.8964   -2.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0559   -2.3400   -3.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -2.6641   -1.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522   -1.6842   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137   -1.8323   -1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466   -1.0238   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688   -0.0140    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988    0.1525    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606    1.1238    1.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399   -0.6820   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607    0.8352    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905    1.7561    1.6535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    0.6493    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479    1.4586    1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    2.4816    2.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3231    1.2534    1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7118    0.2317    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974   -0.5716   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394   -0.3794   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618   -1.2301   -0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437   -2.1568   -1.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4129    2.5496   -1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9113    0.1925    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433    0.5226    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808   -1.5655    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364   -3.4117   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599   -3.1139   -2.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480   -2.6444   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9502    1.8329    1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159    2.8762    2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447    1.9012    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7770    0.0356    0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223   -1.3863   -0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  2  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 14 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 17  6  1  0
 26 20  1  0
 17 11  1  0
 27 13  1  0
  4 29  1  0
  2  1  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  1
 10 33  1  0
 10 34  1  0
 12 35  1  0
 16 36  1  0
 22 37  1  0
 23 38  1  0
 24 39  1  0
 25 40  1  0
M  END


  Mrv1652309022221452D          

 27 30  0  0  1  0            999 V2000
    5.7158   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 10 16  1  0  0  0  0
  5 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0161549

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=N)C[C@H]1OC(=O)CC2=CC3=C(C(O)=C12)C(=O)C1=C(O)C=CC=C1C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H13NO7/c20-12(22)6-11-14-7(5-13(23)27-11)4-9-16(18(14)25)19(26)15-8(17(9)24)2-1-3-10(15)21/h1-4,11,21,25H,5-6H2,(H2,20,22)/t11-/m1/s1

> <INCHI_KEY>
QZENCFIHIPLZMU-LLVKDONJSA-N

> <FORMULA>
C19H13NO7

> <MOLECULAR_WEIGHT>
367.313

> <EXACT_MASS>
367.069201763

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
35.20053836886553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R)-10,12-dihydroxy-3,6,11-trioxo-3,4,6,11-tetrahydro-1H-2-oxatetracen-1-yl]ethanimidic acid

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
0.28893818244521574

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.547137433768812

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.96064009774308

> <JCHEM_PKA_STRONGEST_BASIC>
11.468131655228301

> <JCHEM_POLAR_SURFACE_AREA>
144.98000000000002

> <JCHEM_REFRACTIVITY>
102.95709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R)-10,12-dihydroxy-3,6,11-trioxo-1,4-dihydro-2-oxatetracen-1-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  N   UNK     0      10.669  -4.620   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.001   3.850   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   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   26                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   10    5                                                  
CONECT   17   13   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   25                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   19   26                                                  
CONECT   26   25   12   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol

Synonyms

Value	Source
2-[(1R)-10,12-Dihydroxy-3,6,11-trioxo-3,4,6,11-tetrahydro-1H-2-oxatetracen-1-yl]ethanimidate	Generator

Chemical Formula

C₁₉H₁₃NO₇

Average Mass

367.3130 Da

Monoisotopic Mass

367.06920 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC(=N)C[C@H]1OC(=O)CC2=CC3=C(C(O)=C12)C(=O)C1=C(O)C=CC=C1C3=O

InChI Identifier

InChI=1S/C19H13NO7/c20-12(22)6-11-14-7(5-13(23)27-11)4-9-16(18(14)25)19(26)15-8(17(9)24)2-1-3-10(15)21/h1-4,11,21,25H,5-6H2,(H2,20,22)/t11-/m1/s1

InChI Key

QZENCFIHIPLZMU-LLVKDONJSA-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
Kitasatospora aureofaciens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isochromanequinones. These are polycyclic compounds containing an isochromanequinone, which is structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isochromanequinones

Sub Class

Not Available

Direct Parent

Isochromanequinones

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Isochromanequinone
Naphthopyranone
Anthracene
Naphthopyran
Benzopyran
Isochromane
2-benzopyran
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Benzenoid
Pyran
Vinylogous acid
Carboxylic acid ester
Lactone
Carboxamide group
Ketone
Primary carboxylic acid amide
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
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

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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92289774

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(1r)-10,12-dihydroxy-3,6,11-trioxo-1,4-dihydro-2-oxatetracen-1-yl]ethanimidic acid (NP0161549)

MOL for NP0161549 (2-[(1r)-10,12-dihydroxy-3,6,11-trioxo-1,4-dihydro-2-oxatetracen-1-yl]ethanimidic acid)

3D MOL for NP0161549 (2-[(1r)-10,12-dihydroxy-3,6,11-trioxo-1,4-dihydro-2-oxatetracen-1-yl]ethanimidic acid)

3D SDF for NP0161549 (2-[(1r)-10,12-dihydroxy-3,6,11-trioxo-1,4-dihydro-2-oxatetracen-1-yl]ethanimidic acid)

3D-SDF for NP0161549 (2-[(1r)-10,12-dihydroxy-3,6,11-trioxo-1,4-dihydro-2-oxatetracen-1-yl]ethanimidic acid)

PDB for NP0161549 (2-[(1r)-10,12-dihydroxy-3,6,11-trioxo-1,4-dihydro-2-oxatetracen-1-yl]ethanimidic acid)

3D PDB for NP0161549 (2-[(1r)-10,12-dihydroxy-3,6,11-trioxo-1,4-dihydro-2-oxatetracen-1-yl]ethanimidic acid)

SMILES for NP0161549 (2-[(1r)-10,12-dihydroxy-3,6,11-trioxo-1,4-dihydro-2-oxatetracen-1-yl]ethanimidic acid)

INCHI for NP0161549 (2-[(1r)-10,12-dihydroxy-3,6,11-trioxo-1,4-dihydro-2-oxatetracen-1-yl]ethanimidic acid)

Structure for NP0161549 (2-[(1r)-10,12-dihydroxy-3,6,11-trioxo-1,4-dihydro-2-oxatetracen-1-yl]ethanimidic acid)

3D Structure for NP0161549 (2-[(1r)-10,12-dihydroxy-3,6,11-trioxo-1,4-dihydro-2-oxatetracen-1-yl]ethanimidic acid)