NP-MRD: Showing NP-Card for Abyssomicin C (NP0005384)

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Record Information

Version

1.0

Created at

2020-12-09 02:38:34 UTC

Updated at

2021-07-15 16:51:51 UTC

NP-MRD ID

NP0005384

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Abyssomicin C

Provided By

NPAtlas

Description

Abyssomicin C is found in Verrucosispora. It was first documented in 2004 (PMID: 15217192). Based on a literature review a significant number of articles have been published on Abyssomicin C (PMID: 34073764) (PMID: 31354863) (PMID: 31010150) (PMID: 30784415).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118183D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242118183D          

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 13 34  1  0  0  0  0
 14 35  1  1  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 19 38  1  6  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  6  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005384

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]2([H])OC3=C4C(=O)O[C@]3(C([H])([H])[C@@]2([H])C([H])([H])[H])[C@@]1([H])\C([H])=C([H])/C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C4=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O6/c1-8-6-9(2)14(21)13-17-19(25-18(13)23)7-10(3)16(24-17)15(22)11(19)4-5-12(8)20/h4-5,8-11,15-16,22H,6-7H2,1-3H3/b5-4-/t8-,9+,10+,11-,15+,16+,19+/m0/s1

> <INCHI_KEY>
FNEADFUPWHAVTA-PPDYZMKSSA-N

> <FORMULA>
C19H22O6

> <MOLECULAR_WEIGHT>
346.379

> <EXACT_MASS>
346.141638428

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.77461223684201

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3S,4Z,7S,9R,14R,16R)-2-hydroxy-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.0^{3,14}.0^{14,18}]octadeca-4,11(18)-diene-6,10,12-trione

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.9220555099999994

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.538102353504382

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.794379903581099

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3399951522024063

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
89.5456

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,4Z,7S,9R,14R,16R)-2-hydroxy-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.0^{3,14}.0^{14,18}]octadeca-4,11(18)-diene-6,10,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
    3.9466    2.0940    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694    0.7179    0.0417 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6879    0.5961   -1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045    0.0384   -1.1368 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8093    0.0556   -2.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510    0.5999   -2.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    0.5634   -3.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044    1.1863   -0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592    1.0309   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485    1.2371    0.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946    0.3506    1.1115 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1844   -1.1204    0.7836 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3477   -1.7232    0.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847   -1.1452   -0.2432 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5842   -2.3647   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447   -2.9213   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -2.2906    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -2.8252    1.6380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890   -1.1081    0.2040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8482   -1.6759    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3718   -0.0094    1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618    1.3696    0.6763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3452    2.3786    1.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163    1.7504   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956    2.6169   -1.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4325    2.6117   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6723    2.0135    1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    2.6857    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580   -0.0413    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613    1.6526   -1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902    0.1091   -2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350    0.5463    2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -1.6929    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679   -2.5847   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298   -0.8623    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051   -2.8804   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777   -3.9849   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123   -0.7577   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8268   -2.6929   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596   -1.7926    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5267   -0.9834   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792    0.0774    1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936   -0.2029    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580    1.4121    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622    3.3354    1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729    2.6078    1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481    2.0227    2.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 11  2  1  0
  9  4  1  0
 14  4  1  0
 24  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  6
  3 30  1  0
  3 31  1  0
 11 32  1  1
 12 33  1  1
 13 34  1  0
 14 35  1  1
 15 36  1  0
 16 37  1  0
 19 38  1  6
 20 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  6
 23 45  1  0
 23 46  1  0
 23 47  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       3.947   2.094   0.355  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.469   0.718   0.042  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.688   0.596  -1.218  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.305   0.038  -1.137  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.809   0.056  -2.404  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.451   0.600  -2.329  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.301   0.563  -3.316  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.604   1.186  -0.990  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.459   1.031  -0.322  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.349   1.237   0.767  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.395   0.351   1.111  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.184  -1.120   0.784  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.348  -1.723   0.279  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.085  -1.145  -0.243  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.584  -2.365  -0.784  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.545  -2.921  -0.342  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.557  -2.291   0.481  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.793  -2.825   1.638  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.389  -1.108   0.204  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.848  -1.676   0.222  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.372  -0.009   1.192  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.662   1.370   0.676  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.345   2.379   1.741  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.916   1.750  -0.563  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.496   2.617  -1.258  0.00  0.00           O+0
HETATM   26  H   UNK     0       4.433   2.612  -0.477  0.00  0.00           H+0
HETATM   27  H   UNK     0       4.672   2.014   1.203  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.088   2.686   0.781  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.258  -0.041   0.168  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.561   1.653  -1.608  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.290   0.109  -2.034  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.735   0.546   2.111  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.934  -1.693   1.708  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.068  -2.585  -0.101  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.230  -0.862   0.533  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.105  -2.880  -1.576  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.678  -3.985  -0.654  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.312  -0.758  -0.839  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.827  -2.693  -0.210  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.060  -1.793   1.309  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.527  -0.983  -0.277  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.479   0.077   1.841  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.194  -0.203   1.949  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.758   1.412   0.489  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.862   3.335   1.438  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.273   2.608   1.765  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.748   2.023   2.716  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3   11   29                                             
CONECT    3    2    4   30   31                                             
CONECT    4    3    5    9   14                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   24                                                  
CONECT    9    8   10    4                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12    2   32                                             
CONECT   12   11   13   14   33                                             
CONECT   13   12   34                                                       
CONECT   14   12   15    4   35                                             
CONECT   15   14   16   36                                                  
CONECT   16   15   17   37                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   38                                             
CONECT   20   19   39   40   41                                             
CONECT   21   19   22   42   43                                             
CONECT   22   21   23   24   44                                             
CONECT   23   22   45   46   47                                             
CONECT   24   22   25    8                                                  
CONECT   25   24                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32   11                                                            
CONECT   33   12                                                            
CONECT   34   13                                                            
CONECT   35   14                                                            
CONECT   36   15                                                            
CONECT   37   16                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   20                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   23                                                            
CONECT   46   23                                                            
CONECT   47   23                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

RDKit          3D

47 50  0  0  0  0  0  0  0  0999 V2000
    3.9466    2.0940    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694    0.7179    0.0417 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6879    0.5961   -1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045    0.0384   -1.1368 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8093    0.0556   -2.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510    0.5999   -2.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    0.5634   -3.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044    1.1863   -0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592    1.0309   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485    1.2371    0.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946    0.3506    1.1115 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1844   -1.1204    0.7836 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3477   -1.7232    0.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847   -1.1452   -0.2432 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5842   -2.3647   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447   -2.9213   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -2.2906    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -2.8252    1.6380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890   -1.1081    0.2040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8482   -1.6759    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3718   -0.0094    1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618    1.3696    0.6763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3452    2.3786    1.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163    1.7504   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956    2.6169   -1.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4325    2.6117   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6723    2.0135    1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    2.6857    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580   -0.0413    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613    1.6526   -1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902    0.1091   -2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350    0.5463    2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -1.6929    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679   -2.5847   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298   -0.8623    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051   -2.8804   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777   -3.9849   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123   -0.7577   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8268   -2.6929   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596   -1.7926    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5267   -0.9834   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792    0.0774    1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936   -0.2029    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580    1.4121    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622    3.3354    1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729    2.6078    1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481    2.0227    2.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 11  2  1  0
  9  4  1  0
 14  4  1  0
 24  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  6
  3 30  1  0
  3 31  1  0
 11 32  1  1
 12 33  1  1
 13 34  1  0
 14 35  1  1
 15 36  1  0
 16 37  1  0
 19 38  1  6
 20 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  6
 23 45  1  0
 23 46  1  0
 23 47  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Atrop-abyssomicin C	MeSH

Chemical Formula

C₁₉H₂₂O₆

Average Mass

346.3790 Da

Monoisotopic Mass

346.14164 Da

IUPAC Name

(1R,2R,3S,4Z,7S,9R,14R,16R)-2-hydroxy-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.0^{3,14}.0^{14,18}]octadeca-4,11(18)-diene-6,10,12-trione

Traditional Name

(1R,2R,3S,4Z,7S,9R,14R,16R)-2-hydroxy-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.0^{3,14}.0^{14,18}]octadeca-4,11(18)-diene-6,10,12-trione

CAS Registry Number

Not Available

SMILES

CC1C[C@]23OC(=O)C4=C2OC1C(O)C3\C=C/C(=O)[C@@H](C)C[C@@H](C)C4=O

InChI Identifier

InChI=1S/C19H22O6/c1-8-6-9(2)14(21)13-17-19(25-18(13)23)7-10(3)16(24-17)15(22)11(19)4-5-12(8)20/h4-5,8-11,15-16,22H,6-7H2,1-3H3/b5-4-/t8-,9+,10?,11?,15?,16?,19+/m0/s1

InChI Key

FNEADFUPWHAVTA-PPDYZMKSSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Verrucosispora	NPAtlas	15217192

Chemical Taxonomy

Classification

Not classified

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	1.64	ALOGPS
logP	1.92	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	12.79	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	89.55 m³·mol⁻¹	ChemAxon
Polarizability	34.77 Å³	ChemAxon
Number of Rings	4	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

NPAtlas ID

NPA001961

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445578

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583642

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Riedlinger J, Reicke A, Zahner H, Krismer B, Bull AT, Maldonado LA, Ward AC, Goodfellow M, Bister B, Bischoff D, Sussmuth RD, Fiedler HP: Abyssomicins, inhibitors of the para-aminobenzoic acid pathway produced by the marine Verrucosispora strain AB-18-032. J Antibiot (Tokyo). 2004 Apr;57(4):271-9. doi: 10.7164/antibiotics.57.271. [PubMed:15217192 ]
Fiedler HP: Abyssomicins-A 20-Year Retrospective View. Mar Drugs. 2021 May 24;19(6). pii: md19060299. doi: 10.3390/md19060299. [PubMed:34073764 ]
Monjas L, Fodran P, Kollback J, Cassani C, Olsson T, Genheden M, Larsson DGJ, Wallentin CJ: Synthesis and biological evaluation of truncated derivatives of abyssomicin C as antibacterial agents. Beilstein J Org Chem. 2019 Jul 2;15:1468-1474. doi: 10.3762/bjoc.15.147. eCollection 2019. [PubMed:31354863 ]
Braddock AA, Theodorakis EA: Marine Spirotetronates: Biosynthetic Edifices That Inspire Drug Discovery. Mar Drugs. 2019 Apr 19;17(4). pii: md17040232. doi: 10.3390/md17040232. [PubMed:31010150 ]
Maschio L, Parnell AE, Lees NR, Willis CL, Schaffitzel C, Stach JEM, Race PR: Cloning, expression, and purification of intact polyketide synthase modules. Methods Enzymol. 2019;617:63-82. doi: 10.1016/bs.mie.2018.12.018. Epub 2019 Feb 4. [PubMed:30784415 ]

Showing NP-Card for Abyssomicin C (NP0005384)

MOL for NP0005384 (Abyssomicin C)

3D MOL for NP0005384 (Abyssomicin C)

3D SDF for NP0005384 (Abyssomicin C)

3D-SDF for NP0005384 (Abyssomicin C)

PDB for NP0005384 (Abyssomicin C)

3D PDB for NP0005384 (Abyssomicin C)

SMILES for NP0005384 (Abyssomicin C)

INCHI for NP0005384 (Abyssomicin C)

Structure for NP0005384 (Abyssomicin C)

3D Structure for NP0005384 (Abyssomicin C)