NP-MRD: Showing NP-Card for 2-{[(1s)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4(9),6,10,13(20),15-hexaen-6-yl]amino}ethanesulfonic acid (NP0190055)

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Record Information

Version

2.0

Created at

2022-09-04 06:39:28 UTC

Updated at

2022-09-04 06:39:28 UTC

NP-MRD ID

NP0190055

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[(1s)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4(9),6,10,13(20),15-hexaen-6-yl]amino}ethanesulfonic acid

Description

Secoadociaquinone A belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Based on a literature review very few articles have been published on Secoadociaquinone A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042208392D          

 31 35  0  0  1  0            999 V2000
    2.4329   -1.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486   -0.5520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5771   -1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -1.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794   -1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6927   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8677    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
  6 10  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  2 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 21 29  2  0  0  0  0
 29 30  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END

     RDKit          3D

 50 54  0  0  0  0  0  0  0  0999 V2000
   -3.1995    1.3217   -1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506    0.2153   -0.0548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3372    0.8293    1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7821    1.1296    1.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7471    0.9764    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5482   -0.3800   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2713   -1.4824   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4093   -2.4312   -0.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1592   -2.0101   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2425   -0.7462   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270   -2.5855   -1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205   -3.7363   -1.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732   -1.7260   -0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857   -2.2537   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333   -1.5357   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -0.2503   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884    0.2829    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429   -0.4435   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    0.5089    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    1.6874    0.6686 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213   -0.0546    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2478    0.7468    0.3691 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    0.7598   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198    1.6204   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1356    1.0544    1.5187 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.1049    1.1444    2.6013 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3342    1.8924    1.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855   -0.5346    1.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -1.2838   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773   -2.1116   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891   -3.2862   -1.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3420    2.3151   -0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9861    1.0940   -1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515    1.3793   -1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7188    1.7474    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262    0.1088    2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1305    0.4264    2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9047    2.1599    1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6479    1.7829   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7688    0.9909    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3558   -1.5893   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2624   -3.2589   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566    1.3026    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699    1.3246    1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7703   -0.2847   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757    1.1561   -1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3343    1.6068   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364    2.6652    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4647   -0.5567    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2048   -1.6883   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 28  1  0
 25 26  2  0
 25 27  2  0
 21 29  2  0
 29 30  1  0
 30 31  2  0
 10  2  1  0
 18 13  1  0
 18  2  1  0
 10  6  1  0
 30 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  7 41  1  0
 14 42  1  0
 17 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 28 49  1  0
 29 50  1  0
M  END


  Mrv1652309042208392D          

 31 35  0  0  1  0            999 V2000
    2.4329   -1.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486   -0.5520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5771   -1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -1.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794   -1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6927   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8677    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
  6 10  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  2 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 21 29  2  0  0  0  0
 29 30  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0190055

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12CCCC3=COC(=C13)C(=O)C1=CC3=C(C=C21)C(=O)C(NCCS(O)(=O)=O)=CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H19NO7S/c1-22-4-2-3-11-10-30-21(18(11)22)20(26)14-7-12-13(8-15(14)22)19(25)16(9-17(12)24)23-5-6-31(27,28)29/h7-10,23H,2-6H2,1H3,(H,27,28,29)/t22-/m0/s1

> <INCHI_KEY>
LDGLARZBIFFBOX-QFIPXVFZSA-N

> <FORMULA>
C22H19NO7S

> <MOLECULAR_WEIGHT>
441.45

> <EXACT_MASS>
441.08822313

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
44.60956783695846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.0^{2,11}.0^{4,9}.0^{16,20}]icosa-2,4(9),6,10,13(20),15-hexaen-6-yl]amino}ethane-1-sulfonic acid

> <JCHEM_LOGP>
-0.0010930796870821558

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.131872588258382

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5373663776101152

> <JCHEM_PKA_STRONGEST_BASIC>
-2.914909823440096

> <JCHEM_POLAR_SURFACE_AREA>
130.75

> <JCHEM_REFRACTIVITY>
123.27269999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.0^{2,11}.0^{4,9}.0^{16,20}]icosa-2,4(9),6,10,13(20),15-hexaen-6-yl]amino}ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       4.541  -1.891   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.264  -1.030   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.944  -2.537   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.479  -3.013   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.335  -1.982   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.655  -0.476   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.250   0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.655   2.016   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.120  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.453   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.453   3.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.454  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.788  -2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.122  -0.000   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      11.455  -0.770   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      12.789  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.123  -0.770   0.000  0.00  0.00           C+0
HETATM   25  S   UNK     0      15.456  -0.000   0.000  0.00  0.00           S+0
HETATM   26  O   UNK     0      16.790   0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      16.226  -1.334   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      14.686   1.334   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.122   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.788   2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.788   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10   18                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    6    2                                                  
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   30                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13    2                                                  
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29   21   30                                                       
CONECT   30   29   15   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₁₉NO₇S

Average Mass

441.4500 Da

Monoisotopic Mass

441.08822 Da

IUPAC Name

2-{[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.0^{2,11}.0^{4,9}.0^{16,20}]icosa-2,4(9),6,10,13(20),15-hexaen-6-yl]amino}ethane-1-sulfonic acid

Traditional Name

2-{[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.0^{2,11}.0^{4,9}.0^{16,20}]icosa-2,4(9),6,10,13(20),15-hexaen-6-yl]amino}ethanesulfonic acid

CAS Registry Number

Not Available

SMILES

C[C@@]12CCCC3=COC(=C13)C(=O)C1=CC3=C(C=C21)C(=O)C(NCCS(O)(=O)=O)=CC3=O

InChI Identifier

InChI=1S/C22H19NO7S/c1-22-4-2-3-11-10-30-21(18(11)22)20(26)14-7-12-13(8-15(14)22)19(25)16(9-17(12)24)23-5-6-31(27,28)29/h7-10,23H,2-6H2,1H3,(H,27,28,29)/t22-/m0/s1

InChI Key

LDGLARZBIFFBOX-QFIPXVFZSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Anthraquinone
1,4-anthraquinone
Phenanthrene
Naphthofuran
Naphthalene
Quinone
Aryl ketone
Furan
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Vinylogous amide
Ketone
Oxacycle
Secondary aliphatic amine
Enamine
Organoheterocyclic compound
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	-0.0011	ChemAxon
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	130.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	123.27 m³·mol⁻¹	ChemAxon
Polarizability	44.61 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

8702512

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10527116

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[(1s)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4(9),6,10,13(20),15-hexaen-6-yl]amino}ethanesulfonic acid (NP0190055)

MOL for NP0190055 (2-{[(1s)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4(9),6,10,13(20),15-hexaen-6-yl]amino}ethanesulfonic acid)

3D MOL for NP0190055 (2-{[(1s)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4(9),6,10,13(20),15-hexaen-6-yl]amino}ethanesulfonic acid)

3D SDF for NP0190055 (2-{[(1s)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4(9),6,10,13(20),15-hexaen-6-yl]amino}ethanesulfonic acid)

3D-SDF for NP0190055 (2-{[(1s)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4(9),6,10,13(20),15-hexaen-6-yl]amino}ethanesulfonic acid)

PDB for NP0190055 (2-{[(1s)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4(9),6,10,13(20),15-hexaen-6-yl]amino}ethanesulfonic acid)

3D PDB for NP0190055 (2-{[(1s)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4(9),6,10,13(20),15-hexaen-6-yl]amino}ethanesulfonic acid)

SMILES for NP0190055 (2-{[(1s)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4(9),6,10,13(20),15-hexaen-6-yl]amino}ethanesulfonic acid)

INCHI for NP0190055 (2-{[(1s)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4(9),6,10,13(20),15-hexaen-6-yl]amino}ethanesulfonic acid)

Structure for NP0190055 (2-{[(1s)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4(9),6,10,13(20),15-hexaen-6-yl]amino}ethanesulfonic acid)

3D Structure for NP0190055 (2-{[(1s)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4(9),6,10,13(20),15-hexaen-6-yl]amino}ethanesulfonic acid)