NP-MRD: Showing NP-Card for 12-[(1s,14e,21r,22r,24s)-13-hydroxy-24-[(3-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1?,??]heptacosa-12,14-dien-8-yl]-3-[(sulfooxy)methyl]-1,5,13-trioxa-2-azatridecane-1,13-disulfonic acid (NP0232731)

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Record Information

Version

2.0

Created at

2022-09-06 14:03:54 UTC

Updated at

2022-09-06 14:03:54 UTC

NP-MRD ID

NP0232731

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-[(1s,14e,21r,22r,24s)-13-hydroxy-24-[(3-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1?,??]heptacosa-12,14-dien-8-yl]-3-[(sulfooxy)methyl]-1,5,13-trioxa-2-azatridecane-1,13-disulfonic acid

Description

[Dioxo-[1-sulfooxy-7-[3-sulfooxy-2-(sulfooxyamino)propoxy]heptyl][?]Yl] 3-methylbutanoate belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. Based on a literature review very few articles have been published on [dioxo-[1-sulfooxy-7-[3-sulfooxy-2-(sulfooxyamino)propoxy]heptyl][?]Yl] 3-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062216032D          

 63 65  0  0  1  0            999 V2000
   -4.7740   -0.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8598   -0.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6133   -1.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921   -1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386   -1.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709   -1.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3528   -0.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993    0.0438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8764   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699   -0.0717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4150    0.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749    1.2456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6047    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018    2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973    3.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249    4.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598    3.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940    2.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    2.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890    2.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035    2.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    2.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4324    2.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469    2.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8614    2.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5759    2.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2903    2.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0048    2.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7193    2.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337    2.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1482    2.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8627    2.8663    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5772    3.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2752    2.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4502    3.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4337    1.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337    0.3913    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6087    0.3913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2587    0.3913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337   -0.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890    3.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035    4.1038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160    3.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    4.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    4.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394    1.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910    1.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312    1.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662    0.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157    0.1337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -0.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2307   -0.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0691   -2.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -2.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089   -1.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4344    0.5311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8073    1.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747    0.8869    0.0000 C   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  1  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
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 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  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
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 38 41  1  0  0  0  0
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 43 46  1  0  0  0  0
 19 47  1  0  0  0  0
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 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
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 10 61  1  0  0  0  0
 61 62  1  6  0  0  0
 12 62  1  0  0  0  0
 12 63  1  0  0  0  0
  8 63  1  0  0  0  0
M  END

     RDKit          3D

129131  0  0  0  0  0  0  0  0999 V2000
  -12.1814   -3.1097   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4455   -2.4058    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2048   -1.1382    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2076   -2.1934    1.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2517   -1.3715    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0803   -0.2086    0.8131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9333    1.0901    1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6558    1.7856    1.1578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6032    0.9505    1.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5924    0.0012    0.6062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3405   -0.8507    0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7431   -2.2240   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128   -2.1053    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2828   -2.2912   -0.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309062216032D          

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M  END
> <DATABASE_ID>
NP0232731

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)O[C@H]1C[C@H]2O[C@]3(C1)CCCCCCC(OC(=O)CN=C(O)\C=C\CCCCC[C@H]2O3)C(CCCCCCOCC(COS(O)(=O)=O)NOS(O)(=O)=O)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H66N2O20S3/c1-28(2)22-36(42)55-30-23-34-32-17-11-4-3-5-13-19-35(41)39-25-37(43)56-31(16-10-6-8-14-20-38(24-30,57-32)58-34)33(59-62(47,48)49)18-12-7-9-15-21-53-26-29(27-54-61(44,45)46)40-60-63(50,51)52/h13,19,28-34,40H,3-12,14-18,20-27H2,1-2H3,(H,39,41)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b19-13+/t29?,30-,31?,32+,33?,34+,38-/m0/s1

> <INCHI_KEY>
JVVZITYTSUYAJI-KTQRPJGSSA-N

> <FORMULA>
C38H66N2O20S3

> <MOLECULAR_WEIGHT>
967.12

> <EXACT_MASS>
966.337106055

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
99.79356047544067

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-[(1S,14E,21R,22R,24S)-13-hydroxy-24-[(3-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1^{1,22}]heptacosa-12,14-dien-8-yl]-3-[(sulfooxy)methyl]-1,5,13-trioxa-2-azatridecane-1,13-disulfonic acid

> <JCHEM_LOGP>
1.9705353275845867

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-2.130841529758415

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.215520524641282

> <JCHEM_PKA_STRONGEST_BASIC>
2.3975838446688704

> <JCHEM_POLAR_SURFACE_AREA>
315.71

> <JCHEM_REFRACTIVITY>
232.43260000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
12-[(1S,14E,21R,22R,24S)-13-hydroxy-24-[(3-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1^{1,22}]heptacosa-12,14-dien-8-yl]-3-[(sulfooxy)methyl]-1,5,13-trioxa-2-azatridecane-1,13-disulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.911  -0.268   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.072  -1.800   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.478  -2.427   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.825  -2.704   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.419  -2.077   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.172  -2.982   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -6.259  -0.545   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.852   0.082   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.503  -0.813   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.997  -0.134   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.641   1.023   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.126   2.325   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.995   3.932   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.870   5.060   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.488   6.572   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.233   7.485   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.232   6.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.669   5.453   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.939   4.581   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.273   5.351   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.607   4.581   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.940   5.351   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.274   4.581   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.608   5.351   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.941   4.581   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.275   5.351   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.609   4.581   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.942   5.351   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.276   4.581   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.610   5.351   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      18.943   4.581   0.000  0.00  0.00           O+0
HETATM   32  S   UNK     0      20.277   5.351   0.000  0.00  0.00           S+0
HETATM   33  O   UNK     0      21.611   6.121   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      21.047   4.017   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      19.507   6.684   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      16.276   3.041   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0      17.610   2.271   0.000  0.00  0.00           O+0
HETATM   38  S   UNK     0      17.610   0.731   0.000  0.00  0.00           S+0
HETATM   39  O   UNK     0      16.070   0.731   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      19.150   0.731   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      17.610  -0.809   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.273   6.891   0.000  0.00  0.00           O+0
HETATM   43  S   UNK     0       5.607   7.661   0.000  0.00  0.00           S+0
HETATM   44  O   UNK     0       6.377   6.327   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.837   8.994   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.940   8.431   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       3.060   3.040   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.463   2.414   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.658   3.385   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.790   0.910   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0       6.189   0.249   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       6.421  -1.281   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       7.897  -1.719   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       5.391  -2.438   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.133  -3.969   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.862  -4.871   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.423  -4.243   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.883  -2.762   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.885  -1.564   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.275  -0.131   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -0.811   0.991   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -1.507   2.452   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -4.620   1.656   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   63                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   61                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   62   63                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   47                                                  
CONECT   20   19   21   42                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   29   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
CONECT   42   20   43                                                       
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43                                                            
CONECT   47   19   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   10   62                                                  
CONECT   62   61   12                                                       
CONECT   63   12    8                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  130    0
END

View in JSmol

Synonyms

Value	Source
[Dioxo-[1-sulfooxy-7-[3-sulfooxy-2-(sulfooxyamino)propoxy]heptyl][?]yl] 3-methylbutanoic acid	Generator
[Dioxo-[1-sulphooxy-7-[3-sulphooxy-2-(sulphooxyamino)propoxy]heptyl][?]yl] 3-methylbutanoate	Generator
[Dioxo-[1-sulphooxy-7-[3-sulphooxy-2-(sulphooxyamino)propoxy]heptyl][?]yl] 3-methylbutanoic acid	Generator

Chemical Formula

C₃₈H₆₆N₂O₂₀S₃

Average Mass

967.1200 Da

Monoisotopic Mass

966.33711 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)O[C@H]1C[C@H]2O[C@]3(C1)CCCCCCC(OC(=O)CN=C(O)\C=C\CCCCC[C@H]2O3)C(CCCCCCOCC(COS(O)(=O)=O)NOS(O)(=O)=O)OS(O)(=O)=O

InChI Identifier

InChI=1S/C38H66N2O20S3/c1-28(2)22-36(42)55-30-23-34-32-17-11-4-3-5-13-19-35(41)39-25-37(43)56-31(16-10-6-8-14-20-38(24-30,57-32)58-34)33(59-62(47,48)49)18-12-7-9-15-21-53-26-29(27-54-61(44,45)46)40-60-63(50,51)52/h13,19,28-34,40H,3-12,14-18,20-27H2,1-2H3,(H,39,41)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b19-13+/t29?,30-,31?,32+,33?,34+,38-/m0/s1

InChI Key

JVVZITYTSUYAJI-KTQRPJGSSA-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 macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolide lactams

Sub Class

Not Available

Direct Parent

Macrolide lactams

Alternative Parents

Substituents

Macrolide lactam
Alpha-amino acid ester
Macrolactam
Alpha-amino acid or derivatives
Ketal
Oxepane
Fatty acid ester
Oxane
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Organic sulfuric acid or derivatives
Meta-dioxolane
Carboxamide group
Lactone
Lactam
Carboxylic acid ester
Secondary carboxylic acid amide
Acetal
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Ether
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic oxide
Organooxygen compound
Organonitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

34524346

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6475602

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12-[(1s,14e,21r,22r,24s)-13-hydroxy-24-[(3-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1?,??]heptacosa-12,14-dien-8-yl]-3-[(sulfooxy)methyl]-1,5,13-trioxa-2-azatridecane-1,13-disulfonic acid (NP0232731)

MOL for NP0232731 (12-[(1s,14e,21r,22r,24s)-13-hydroxy-24-[(3-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1?,??]heptacosa-12,14-dien-8-yl]-3-[(sulfooxy)methyl]-1,5,13-trioxa-2-azatridecane-1,13-disulfonic acid)

3D MOL for NP0232731 (12-[(1s,14e,21r,22r,24s)-13-hydroxy-24-[(3-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1?,??]heptacosa-12,14-dien-8-yl]-3-[(sulfooxy)methyl]-1,5,13-trioxa-2-azatridecane-1,13-disulfonic acid)

3D SDF for NP0232731 (12-[(1s,14e,21r,22r,24s)-13-hydroxy-24-[(3-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1?,??]heptacosa-12,14-dien-8-yl]-3-[(sulfooxy)methyl]-1,5,13-trioxa-2-azatridecane-1,13-disulfonic acid)

3D-SDF for NP0232731 (12-[(1s,14e,21r,22r,24s)-13-hydroxy-24-[(3-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1?,??]heptacosa-12,14-dien-8-yl]-3-[(sulfooxy)methyl]-1,5,13-trioxa-2-azatridecane-1,13-disulfonic acid)

PDB for NP0232731 (12-[(1s,14e,21r,22r,24s)-13-hydroxy-24-[(3-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1?,??]heptacosa-12,14-dien-8-yl]-3-[(sulfooxy)methyl]-1,5,13-trioxa-2-azatridecane-1,13-disulfonic acid)

3D PDB for NP0232731 (12-[(1s,14e,21r,22r,24s)-13-hydroxy-24-[(3-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1?,??]heptacosa-12,14-dien-8-yl]-3-[(sulfooxy)methyl]-1,5,13-trioxa-2-azatridecane-1,13-disulfonic acid)

SMILES for NP0232731 (12-[(1s,14e,21r,22r,24s)-13-hydroxy-24-[(3-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1?,??]heptacosa-12,14-dien-8-yl]-3-[(sulfooxy)methyl]-1,5,13-trioxa-2-azatridecane-1,13-disulfonic acid)

INCHI for NP0232731 (12-[(1s,14e,21r,22r,24s)-13-hydroxy-24-[(3-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1?,??]heptacosa-12,14-dien-8-yl]-3-[(sulfooxy)methyl]-1,5,13-trioxa-2-azatridecane-1,13-disulfonic acid)

Structure for NP0232731 (12-[(1s,14e,21r,22r,24s)-13-hydroxy-24-[(3-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1?,??]heptacosa-12,14-dien-8-yl]-3-[(sulfooxy)methyl]-1,5,13-trioxa-2-azatridecane-1,13-disulfonic acid)

3D Structure for NP0232731 (12-[(1s,14e,21r,22r,24s)-13-hydroxy-24-[(3-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1?,??]heptacosa-12,14-dien-8-yl]-3-[(sulfooxy)methyl]-1,5,13-trioxa-2-azatridecane-1,13-disulfonic acid)