NP-MRD: Showing NP-Card for Homoseongomycin 13 (NP0043899)

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Record Information

Version

1.0

Created at

2021-06-22 17:28:10 UTC

Updated at

2021-06-22 17:28:10 UTC

NP-MRD ID

NP0043899

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Homoseongomycin 13

Description

(-)-Homoseongomycin belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Homoseongomycin 13 is found in Salinispora pacifica. It was first documented in 2002 (PMID: 29437326). Based on a literature review a significant number of articles have been published on (-)-homoseongomycin (PMID: 23803003) (PMID: 27466641) (PMID: 27253005) (PMID: 33965437).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242116593D          

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     RDKit          3D

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  Mrv1652306242116593D          

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    0.5436    2.5977    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618    0.7104    2.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382    1.9054    2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    1.5987   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7423   -0.0820    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -1.8922   -2.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440   -0.9992   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8140   -2.1337   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278    3.7816    1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972   -5.2229    2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456   -6.9149    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5008   -6.0412   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6176   -3.6708   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257   -1.4333   -0.7587 H   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  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  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
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 10 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  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
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
  9  3  1  0  0  0  0
 33 21  1  0  0  0  0
 33  7  1  0  0  0  0
 30 24  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  2 38  1  0  0  0  0
  4 39  1  0  0  0  0
  6 40  1  0  0  0  0
  9 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  6  0  0  0
 14 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 20 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043899

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])SC1=C2C(C3=C(O[H])C([H])=C(C([H])=C13)C([H])([H])C([H])([H])[H])=C(O[H])C1=C([H])C([H])=C([H])C(O[H])=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H21NO7S/c1-3-11-7-13-17(16(28)8-11)19-20(23(13)33-9-14(24(31)32)25-10(2)26)22(30)18-12(21(19)29)5-4-6-15(18)27/h4-8,14,27-29H,3,9H2,1-2H3,(H,25,26)(H,31,32)/t14-/m0/s1

> <INCHI_KEY>
WZRHTIAAUUTRCD-AWEZNQCLSA-N

> <FORMULA>
C24H21NO7S

> <MOLECULAR_WEIGHT>
467.49

> <EXACT_MASS>
467.103873194

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
47.857155089617976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-acetamido-3-({2-ethyl-4,5,9-trihydroxy-10-oxo-10H-benzo[b]fluoren-11-yl}sulfanyl)propanoic acid

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.4454085319999996

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.680988310922262

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0359837387871256

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9967229508410016

> <JCHEM_POLAR_SURFACE_AREA>
144.16000000000003

> <JCHEM_REFRACTIVITY>
125.50199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-acetamido-3-({2-ethyl-4,5,9-trihydroxy-10-oxobenzo[b]fluoren-11-yl}sulfanyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
    0.2000    4.9017   -1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966    4.6599   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038    3.2270   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434    2.8718   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034    1.5196   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7561    1.1254   -1.5483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524    0.5729   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6709    0.9333    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399    2.2779    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774   -0.2357    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012   -0.3831    1.9506 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654    1.0085    2.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410    1.3760    0.6950 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9663    0.2837    0.2200 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157   -0.2806   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495   -1.3927   -1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850    0.1532   -1.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260    2.5256    0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2570    2.4159    0.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953    3.6959    1.4512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -1.2992    0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795   -2.7243    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777   -3.1275    1.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -3.6756    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770   -5.0064    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -5.5826    1.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926   -5.8519    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307   -5.3825   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914   -4.0450   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192   -3.1480   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148   -1.7209   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0098   -1.3630   -1.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820   -0.8530   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203    3.9217   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235    5.4317   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615    5.4735   -2.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148    4.8516    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    5.3384   -0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    3.5518   -1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663    1.7513   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436    2.5977    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618    0.7104    2.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382    1.9054    2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    1.5987   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7423   -0.0820    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -1.8922   -2.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440   -0.9992   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8140   -2.1337   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278    3.7816    1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972   -5.2229    2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456   -6.9149    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5008   -6.0412   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6176   -3.6708   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257   -1.4333   -0.7587 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  2  0
 18 20  1  0
 10 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
  9  3  1  0
 33 21  1  0
 33  7  1  0
 30 24  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  4 39  1  0
  6 40  1  0
  9 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  6
 14 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 20 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 32 54  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       0.200   4.902  -1.518  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.697   4.660  -0.303  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.104   3.227  -0.284  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.243   2.872  -0.932  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.603   1.520  -0.899  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.756   1.125  -1.548  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.852   0.573  -0.245  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.671   0.933   0.428  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.340   2.278   0.379  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.077  -0.236   1.033  0.00  0.00           C+0
HETATM   11  S   UNK     0       1.401  -0.383   1.951  0.00  0.00           S+0
HETATM   12  C   UNK     0       2.465   1.008   2.009  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.141   1.376   0.695  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.966   0.284   0.220  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.716  -0.281  -1.037  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.550  -1.393  -1.534  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.785   0.153  -1.746  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.026   2.526   0.988  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.257   2.416   0.809  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.495   3.696   1.451  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.857  -1.299   0.754  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.780  -2.724   1.086  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.178  -3.127   1.770  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.788  -3.676   0.640  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.677  -5.006   0.974  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.694  -5.583   1.708  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.693  -5.852   0.501  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.731  -5.383  -0.247  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.791  -4.045  -0.551  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.819  -3.148  -0.116  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.915  -1.721  -0.459  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.010  -1.363  -1.221  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.982  -0.853  -0.044  0.00  0.00           C+0
HETATM   34  H   UNK     0       0.520   3.922  -1.918  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.123   5.432  -1.209  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.362   5.473  -2.273  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.115   4.852   0.618  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.570   5.338  -0.362  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.882   3.552  -1.465  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.366   1.751  -2.052  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.544   2.598   0.883  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.362   0.710   2.673  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.038   1.905   2.441  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.415   1.599  -0.109  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.742  -0.082   0.807  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.057  -1.892  -2.407  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.544  -0.999  -1.897  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.814  -2.134  -0.750  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.628   3.782   1.938  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.097  -5.223   2.136  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.646  -6.915   0.742  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.501  -6.041  -0.602  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.618  -3.671  -1.146  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.926  -1.433  -0.759  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3   37   38                                             
CONECT    3    2    4    9                                                  
CONECT    4    3    5   39                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   40                                                       
CONECT    7    5    8   33                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    3   41                                                  
CONECT   10    8   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   42   43                                             
CONECT   13   12   14   18   44                                             
CONECT   14   13   15   45                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   46   47   48                                             
CONECT   17   15                                                            
CONECT   18   13   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   49                                                       
CONECT   21   10   22   33                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   30                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   50                                                       
CONECT   27   25   28   51                                                  
CONECT   28   27   29   52                                                  
CONECT   29   28   30   53                                                  
CONECT   30   29   31   24                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   54                                                       
CONECT   33   31   21    7                                                  
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    2                                                            
CONECT   39    4                                                            
CONECT   40    6                                                            
CONECT   41    9                                                            
CONECT   42   12                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   20                                                            
CONECT   50   26                                                            
CONECT   51   27                                                            
CONECT   52   28                                                            
CONECT   53   29                                                            
CONECT   54   32                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

RDKit          3D

54 57  0  0  0  0  0  0  0  0999 V2000
    0.2000    4.9017   -1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966    4.6599   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038    3.2270   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434    2.8718   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034    1.5196   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7561    1.1254   -1.5483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524    0.5729   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6709    0.9333    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399    2.2779    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774   -0.2357    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012   -0.3831    1.9506 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654    1.0085    2.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410    1.3760    0.6950 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9663    0.2837    0.2200 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157   -0.2806   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495   -1.3927   -1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850    0.1532   -1.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260    2.5256    0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2570    2.4159    0.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953    3.6959    1.4512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -1.2992    0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795   -2.7243    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777   -3.1275    1.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -3.6756    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770   -5.0064    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -5.5826    1.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926   -5.8519    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307   -5.3825   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914   -4.0450   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192   -3.1480   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148   -1.7209   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0098   -1.3630   -1.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820   -0.8530   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203    3.9217   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235    5.4317   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615    5.4735   -2.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148    4.8516    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    5.3384   -0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    3.5518   -1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663    1.7513   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436    2.5977    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618    0.7104    2.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382    1.9054    2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    1.5987   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7423   -0.0820    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -1.8922   -2.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440   -0.9992   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8140   -2.1337   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278    3.7816    1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972   -5.2229    2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456   -6.9149    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5008   -6.0412   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6176   -3.6708   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257   -1.4333   -0.7587 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  2  0
 18 20  1  0
 10 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
  9  3  1  0
 33 21  1  0
 33  7  1  0
 30 24  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  4 39  1  0
  6 40  1  0
  9 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  6
 14 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 20 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 32 54  1  0
M  END

View in JSmol

Synonyms

Value	Source
(2R)-3-({2-ethyl-4,5,9-trihydroxy-10-oxo-10H-benzo[b]fluoren-11-yl}sulfanyl)-2-[(1-hydroxyethylidene)amino]propanoate	Generator
(2R)-3-({2-ethyl-4,5,9-trihydroxy-10-oxo-10H-benzo[b]fluoren-11-yl}sulphanyl)-2-[(1-hydroxyethylidene)amino]propanoate	Generator
(2R)-3-({2-ethyl-4,5,9-trihydroxy-10-oxo-10H-benzo[b]fluoren-11-yl}sulphanyl)-2-[(1-hydroxyethylidene)amino]propanoic acid	Generator

Chemical Formula

C₂₄H₂₁NO₇S

Average Mass

467.4900 Da

Monoisotopic Mass

467.10387 Da

IUPAC Name

(2R)-2-acetamido-3-({2-ethyl-4,5,9-trihydroxy-10-oxo-10H-benzo[b]fluoren-11-yl}sulfanyl)propanoic acid

Traditional Name

(2R)-2-acetamido-3-({2-ethyl-4,5,9-trihydroxy-10-oxobenzo[b]fluoren-11-yl}sulfanyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CCC1=CC2=C(C3=C(O)C4=C(C(O)=CC=C4)C(=O)C3=C2SC[C@H](NC(C)=O)C(O)=O)C(O)=C1

InChI Identifier

InChI=1S/C24H21NO7S/c1-3-11-7-13-17(16(28)8-11)19-20(23(13)33-9-14(24(31)32)25-10(2)26)22(30)18-12(21(19)29)5-4-6-15(18)27/h4-8,14,27-29H,3,9H2,1-2H3,(H,25,26)(H,31,32)/t14-/m0/s1

InChI Key

WZRHTIAAUUTRCD-AWEZNQCLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, DMF-d7, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, DMF-d7, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, DMF-d7, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, DMF-d7, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, DMF-d7, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMF-d7, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, DMF-d7, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMF-d7, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, DMF-d7, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, DMF-d7, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMF-d7, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMF-d7, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMF-d7, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMF-d7, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMF-d7, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMF-d7, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMF-d7, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMF-d7, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMF-d7, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMF-d7, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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
Salinispora pacifica	Linigton's dataset	23803003

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Cysteine or derivatives
1-naphthol
Naphthalene
Indene
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Vinylogous thioester
Benzenoid
Vinylogous acid
Ketone
Thioenolether
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Enol
Monocarboxylic acid or derivatives
Polyol
Organic 1,3-dipolar compound
Sulfenyl compound
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Organic nitrogen compound
Organic oxygen 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
logP	2.98	ALOGPS
logP	2.45	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.04	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.16 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	125.5 m³·mol⁻¹	ChemAxon
Polarizability	47.86 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	Yes	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

29784863

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587456

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Woo CM, Gholap SL, Herzon SB: Insights into lomaiviticin biosynthesis. Isolation and structure elucidation of (-)-homoseongomycin. J Nat Prod. 2013 Jul 26;76(7):1238-41. doi: 10.1021/np400355h. Epub 2013 Jun 26. [PubMed:23803003 ]
Authors unspecified: Childhood Cancer Genomics (PDQ(R)): Health Professional Version. 2002. [PubMed:27466641 ]
Authors unspecified: Thyroid Cancer Screening (PDQ(R)): Patient Version. 2002. [PubMed:29437326 ]
Authors unspecified: Childhood Vascular Tumors Treatment (PDQ(R)): Patient Version. 2002. [PubMed:27253005 ]
Lin SC, Lehman CW, Stewart AK, Panny L, Bracci N, Wright JLC, Paige M, Strangman WK, Kehn-Hall K: Homoseongomycin, a compound isolated from marine actinomycete bacteria K3-1, is a potent inhibitor of encephalitic alphaviruses. Antiviral Res. 2021 Jul;191:105087. doi: 10.1016/j.antiviral.2021.105087. Epub 2021 May 7. [PubMed:33965437 ]

Showing NP-Card for Homoseongomycin 13 (NP0043899)

MOL for NP0043899 (Homoseongomycin 13)

3D MOL for NP0043899 (Homoseongomycin 13)

3D SDF for NP0043899 (Homoseongomycin 13)

3D-SDF for NP0043899 (Homoseongomycin 13)

PDB for NP0043899 (Homoseongomycin 13)

3D PDB for NP0043899 (Homoseongomycin 13)

SMILES for NP0043899 (Homoseongomycin 13)

INCHI for NP0043899 (Homoseongomycin 13)

Structure for NP0043899 (Homoseongomycin 13)

3D Structure for NP0043899 (Homoseongomycin 13)