NP-MRD: Showing NP-Card for methyl (4r)-2-ethyl-4,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydrotetracene-1-carboxylate (NP0324984)

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Record Information

Version

2.0

Created at

2022-09-12 05:23:48 UTC

Updated at

2022-09-12 05:23:48 UTC

NP-MRD ID

NP0324984

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (4r)-2-ethyl-4,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydrotetracene-1-carboxylate

Description

75983-71-0 Belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4. methyl (4r)-2-ethyl-4,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydrotetracene-1-carboxylate is found in Streptomyces galilaeus. Based on a literature review very few articles have been published on 75983-71-0.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122207232D          

 30 33  0  0  1  0            999 V2000
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
    5.0013   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -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
    0.7145    2.0625    0.0000 O   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  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  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
 13 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
  3 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   -5.5746    1.3514    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8397    0.0250    0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3812    0.2134    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5146   -0.1673   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470   -0.7717   -1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718   -0.9517   -1.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052   -1.2354   -2.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764   -1.8138   -3.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674   -0.0965    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1035   -0.3467   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631   -0.1507   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6593    0.2942    0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840    0.5338    1.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829    0.9736    3.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805    0.3437    1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633    0.5094    2.5964 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7548   -0.6435    3.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598    0.9880    2.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    0.4859    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4651    0.8903    2.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1179    0.2280    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4609    0.4315    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430    0.8668    1.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4006    0.1645   -0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9592   -0.2779   -1.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324   -0.4711   -2.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386   -0.9158   -3.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714   -0.2177   -1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475   -0.4248   -1.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985   -0.8311   -2.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9705    2.0021   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5809    1.1570    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6555    1.9266    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1816   -0.2467    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2001   -0.8011    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265   -2.3821   -3.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6263   -1.1306   -4.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308   -2.6101   -3.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529   -0.6872   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    1.1756    3.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528    1.3080    3.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558   -1.4458    2.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828    0.8337    2.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9787    2.0620    1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    1.1063    2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4364    0.3252   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7219   -0.4774   -2.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9312   -1.0997   -4.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 12 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 18  3  1  0
 28 21  1  0
 15  9  1  0
 29 11  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 14 40  1  0
 16 41  1  1
 17 42  1  0
 18 43  1  0
 18 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 27 48  1  0
M  END


  Mrv1652309122207232D          

 30 33  0  0  1  0            999 V2000
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
    5.0013   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -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
    0.7145    2.0625    0.0000 O   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  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  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
 13 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
  3 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0324984

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=C(C(=O)OC)C2=CC3=C(C(O)=C2[C@H](O)C1)C(=O)C1=C(O)C=CC(O)=C1C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O8/c1-3-8-6-13(25)15-9(14(8)22(29)30-2)7-10-16(20(15)27)21(28)18-12(24)5-4-11(23)17(18)19(10)26/h4-5,7,13,23-25,27H,3,6H2,1-2H3/t13-/m1/s1

> <INCHI_KEY>
YTMGBGDYUQYCOW-CYBMUJFWSA-N

> <FORMULA>
C22H18O8

> <MOLECULAR_WEIGHT>
410.378

> <EXACT_MASS>
410.10016754

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
41.049737211320064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (4R)-2-ethyl-4,5,7,10-tetrahydroxy-6,11-dioxo-3,4,6,11-tetrahydrotetracene-1-carboxylate

> <JCHEM_LOGP>
4.4584761219999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.679216633241833

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.021723464388955

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3084445547693955

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
106.85929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (4R)-2-ethyl-4,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydrotetracene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+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   3.850   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   29                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    9   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    3                                                       
CONECT   19   12   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   28                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   21   29                                                  
CONECT   29   28   11   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₁₈O₈

Average Mass

410.3780 Da

Monoisotopic Mass

410.10017 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC1=C(C(=O)OC)C2=CC3=C(C(O)=C2[C@H](O)C1)C(=O)C1=C(O)C=CC(O)=C1C3=O

InChI Identifier

InChI=1S/C22H18O8/c1-3-8-6-13(25)15-9(14(8)22(29)30-2)7-10-16(20(15)27)21(28)18-12(24)5-4-11(23)17(18)19(10)26/h4-5,7,13,23-25,27H,3,6H2,1-2H3/t13-/m1/s1

InChI Key

YTMGBGDYUQYCOW-CYBMUJFWSA-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 galilaeus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Tetracenequinone
Anthracene carboxylic acid
Anthracene carboxylic acid or derivatives
9,10-anthraquinone
1,4-anthraquinone
Anthracene
1-naphthalenecarboxylic acid or derivatives
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Enoate ester
Methyl ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Ketone
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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

90475926

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (4r)-2-ethyl-4,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydrotetracene-1-carboxylate (NP0324984)

MOL for NP0324984 (methyl (4r)-2-ethyl-4,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydrotetracene-1-carboxylate)

3D MOL for NP0324984 (methyl (4r)-2-ethyl-4,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydrotetracene-1-carboxylate)

3D SDF for NP0324984 (methyl (4r)-2-ethyl-4,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydrotetracene-1-carboxylate)

3D-SDF for NP0324984 (methyl (4r)-2-ethyl-4,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydrotetracene-1-carboxylate)

PDB for NP0324984 (methyl (4r)-2-ethyl-4,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydrotetracene-1-carboxylate)

3D PDB for NP0324984 (methyl (4r)-2-ethyl-4,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydrotetracene-1-carboxylate)

SMILES for NP0324984 (methyl (4r)-2-ethyl-4,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydrotetracene-1-carboxylate)

INCHI for NP0324984 (methyl (4r)-2-ethyl-4,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydrotetracene-1-carboxylate)

Structure for NP0324984 (methyl (4r)-2-ethyl-4,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydrotetracene-1-carboxylate)

3D Structure for NP0324984 (methyl (4r)-2-ethyl-4,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydrotetracene-1-carboxylate)