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Showing NP-Card for SMTP-7 (NP0003286)

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Record Information
Version1.0
Created at2020-12-09 00:32:43 UTC
Updated at2021-07-15 16:46:01 UTC
NP-MRD IDNP0003286
Secondary Accession NumbersNone
Natural Product Identification
Common NameSMTP-7
Provided ByNPAtlasNPAtlas Logo
Description2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. SMTP-7 is found in Stachybotrys, Stachybotrys microspora and Stachybotrys microspora IFO 30018. It was first documented in 2000 (PMID: 10819294). Based on a literature review very few articles have been published on 2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid (PMID: 31557052).
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0003286 (SMTP-7)


  Mrv1652307012117083D          

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M  END
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3D MOL for NP0003286 (SMTP-7)

     RDKit          3D

131136  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0003286 (SMTP-7)


  Mrv1652307012117083D          

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   -1.5245    0.1193   -2.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722    0.3880    0.1252 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7307    0.1635   -0.5114 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7102   -0.1172    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020   -0.3152    1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -0.6470    2.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180   -0.7836    2.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656   -1.1260    4.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.5938    1.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0662   -0.2577    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8415   -0.0664   -0.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0454    0.7088   -0.4178 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6114    2.1710   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0288    0.4408   -1.5124 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5140   -0.9989   -1.5561 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4968   -1.2000   -2.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7490   -1.5465   -2.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5733   -1.6975   -3.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4120   -1.7973   -1.2307 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5870   -0.8358   -1.0073 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2077   -1.1112    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4518   -1.4775    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4171   -1.6630   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9405   -1.7214    1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6725    0.5490    0.9396 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3581    1.6447    1.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2192   -0.6980    1.6824 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6093   -0.0033    1.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620   -0.0787    2.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1027    3.1097    2.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3316    1.0468    3.0957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2414    1.9781    2.3400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5566    1.6212    2.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5975   -3.7360   -2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6419   -2.3334   -2.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8195   -3.0025   -1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5530   -5.7336   -3.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.5894   -0.3887   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4079   -0.1829    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0120   -0.7793    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6311   -1.9988    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3412   -0.1817   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4588   -0.2899    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4896   -0.4984   -0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9390    2.1589    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7772    1.7642   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8250    3.8899    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0536    3.6233   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6390    4.0244    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665    1.5234    5.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0003286

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N1C(=O)C2=C(C3=C(C(O[H])=C2[H])C([H])([H])[C@]([H])(O[H])[C@@](O3)(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N1C(=O)C2=C(C3=C(C(O[H])=C2[H])C([H])([H])[C@]([H])(O[H])[C@](O3)(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C51H68N2O10/c1-30(2)14-9-16-32(5)18-11-21-50(7)43(56)26-36-41(54)24-34-38(45(36)62-50)28-52(47(34)58)23-13-20-40(49(60)61)53-29-39-35(48(53)59)25-42(55)37-27-44(57)51(8,63-46(37)39)22-12-19-33(6)17-10-15-31(3)4/h14-15,18-19,24-25,40,43-44,54-57H,9-13,16-17,20-23,26-29H2,1-8H3,(H,60,61)/b32-18+,33-19-/t40-,43-,44-,50-,51+/m0/s1

> <INCHI_KEY>
CRNDCHORWGDFGR-UHFFFAOYSA-N

> <FORMULA>
C51H68N2O10

> <MOLECULAR_WEIGHT>
869.109

> <EXACT_MASS>
868.487396398

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
100.73525909712436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R,3S)-2-[(3Z)-4,8-dimethylnona-3,7-dien-1-yl]-3,5-dihydroxy-2-methyl-7-oxo-2H,3H,4H,7H,8H,9H-pyrano[2,3-e]isoindol-8-yl]-5-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-3,5-dihydroxy-2-methyl-7-oxo-2H,3H,4H,7H,8H,9H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
8.226370048666666

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.651016268211514

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0276188293330235

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3498433596504027

> <JCHEM_POLAR_SURFACE_AREA>
177.29999999999998

> <JCHEM_REFRACTIVITY>
248.9425

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R,3S)-2-[(3Z)-4,8-dimethylnona-3,7-dien-1-yl]-3,5-dihydroxy-2-methyl-7-oxo-3H,4H,9H-pyrano[2,3-e]isoindol-8-yl]-5-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-3,5-dihydroxy-2-methyl-7-oxo-3H,4H,9H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0003286 (SMTP-7)

     RDKit          3D

131136  0  0  0  0  0  0  0  0999 V2000
  -10.3366   -3.2398   -2.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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PDB for NP0003286 (SMTP-7)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0     -10.337  -3.240  -2.200  0.00  0.00           C+0
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HETATM    3  C   UNK     0     -11.254  -5.583  -2.192  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.670  -3.711  -1.616  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.317  -2.483  -1.320  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.746  -1.147  -1.295  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.678  -0.796  -0.363  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.910  -0.986   1.119  0.00  0.00           C+0
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HETATM   10  C   UNK     0      -9.383   0.058   0.183  0.00  0.00           C+0
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HETATM   12  C   UNK     0      -7.941   2.031   0.889  0.00  0.00           C+0
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HETATM   14  O   UNK     0      -6.644   1.530   0.525  0.00  0.00           O+0
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HETATM   21  C   UNK     0      -4.341   2.136   1.064  0.00  0.00           C+0
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HETATM   24  C   UNK     0      -1.561   3.646  -0.940  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.528   2.982  -1.715  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.578   2.239  -1.088  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.243   0.967  -0.433  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.281  -0.003  -1.450  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.447  -0.959  -1.785  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.525   0.119  -2.022  0.00  0.00           O+0
HETATM   31  N   UNK     0       1.472   0.388   0.125  0.00  0.00           N+0
HETATM   32  C   UNK     0       2.731   0.164  -0.511  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.710  -0.117   0.604  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.002  -0.315   1.792  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.646  -0.647   2.954  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.018  -0.784   2.950  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.666  -1.126   4.144  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.746  -0.594   1.812  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.066  -0.258   0.634  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.841  -0.066  -0.529  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.045   0.709  -0.418  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.611   2.171  -0.583  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.029   0.441  -1.512  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.514  -0.999  -1.556  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.497  -1.200  -2.643  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.749  -1.547  -2.517  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.573  -1.698  -3.767  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.412  -1.797  -1.231  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.587  -0.836  -1.007  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.208  -1.111   0.296  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.452  -1.478   0.496  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.417  -1.663  -0.636  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.941  -1.721   1.897  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.673   0.549   0.940  0.00  0.00           C+0
HETATM   55  O   UNK     0       7.358   1.645   1.726  0.00  0.00           O+0
HETATM   56  C   UNK     0       7.219  -0.698   1.682  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.609  -0.003   1.481  0.00  0.00           C+0
HETATM   58  O   UNK     0       0.662  -0.079   2.325  0.00  0.00           O+0
HETATM   59  C   UNK     0      -2.188   2.832   1.406  0.00  0.00           C+0
HETATM   60  O   UNK     0      -1.103   3.110   2.007  0.00  0.00           O+0
HETATM   61  C   UNK     0      -7.332   1.047   3.096  0.00  0.00           C+0
HETATM   62  C   UNK     0      -8.241   1.978   2.340  0.00  0.00           C+0
HETATM   63  O   UNK     0      -9.557   1.621   2.626  0.00  0.00           O+0
HETATM   64  H   UNK     0      -9.598  -3.736  -2.901  0.00  0.00           H+0
HETATM   65  H   UNK     0     -10.642  -2.333  -2.744  0.00  0.00           H+0
HETATM   66  H   UNK     0      -9.819  -3.002  -1.240  0.00  0.00           H+0
HETATM   67  H   UNK     0     -10.553  -5.734  -3.016  0.00  0.00           H+0
HETATM   68  H   UNK     0     -10.868  -5.943  -1.220  0.00  0.00           H+0
HETATM   69  H   UNK     0     -12.236  -6.085  -2.355  0.00  0.00           H+0
HETATM   70  H   UNK     0     -13.403  -4.614  -1.505  0.00  0.00           H+0
HETATM   71  H   UNK     0     -14.297  -2.469  -1.975  0.00  0.00           H+0
HETATM   72  H   UNK     0     -13.865  -2.617  -0.288  0.00  0.00           H+0
HETATM   73  H   UNK     0     -12.404  -0.876  -2.348  0.00  0.00           H+0
HETATM   74  H   UNK     0     -13.589  -0.389  -1.045  0.00  0.00           H+0
HETATM   75  H   UNK     0     -11.408  -0.183   1.685  0.00  0.00           H+0
HETATM   76  H   UNK     0     -13.012  -0.779   1.264  0.00  0.00           H+0
HETATM   77  H   UNK     0     -11.631  -1.999   1.439  0.00  0.00           H+0
HETATM   78  H   UNK     0     -10.341  -0.182  -1.790  0.00  0.00           H+0
HETATM   79  H   UNK     0      -9.459  -0.290   1.208  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.490  -0.498  -0.244  0.00  0.00           H+0
HETATM   81  H   UNK     0      -9.939   2.159   0.250  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.777   1.764  -1.028  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.825   3.890   0.708  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.054   3.623  -0.573  0.00  0.00           H+0
HETATM   85  H   UNK     0      -8.639   4.024   1.085  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.667   1.523   5.811  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.948   2.218   4.091  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.343   3.016  -0.931  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.544   1.377  -0.704  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.199   4.339  -1.614  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.025   4.459  -0.322  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.102   3.777  -2.442  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.064   2.256  -2.429  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.384   2.055  -1.897  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.161   2.931  -0.397  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.467   1.068   0.374  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.835  -0.573  -2.682  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.084   1.055  -1.096  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.740  -0.673  -1.230  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.104  -0.798   3.853  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.651  -1.252   4.225  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.243   2.286  -1.615  0.00  0.00           H+0
HETATM  103  H   UNK     0       7.448   2.863  -0.347  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.760   2.344   0.101  0.00  0.00           H+0
HETATM  105  H   UNK     0       8.900   1.132  -1.376  0.00  0.00           H+0
HETATM  106  H   UNK     0       7.621   0.674  -2.521  0.00  0.00           H+0
HETATM  107  H   UNK     0       7.651  -1.700  -1.654  0.00  0.00           H+0
HETATM  108  H   UNK     0       8.982  -1.223  -0.591  0.00  0.00           H+0
HETATM  109  H   UNK     0       9.096  -1.028  -3.659  0.00  0.00           H+0
HETATM  110  H   UNK     0      12.527  -1.147  -3.704  0.00  0.00           H+0
HETATM  111  H   UNK     0      11.001  -1.348  -4.664  0.00  0.00           H+0
HETATM  112  H   UNK     0      11.805  -2.769  -3.912  0.00  0.00           H+0
HETATM  113  H   UNK     0      11.816  -2.851  -1.276  0.00  0.00           H+0
HETATM  114  H   UNK     0      10.803  -1.763  -0.336  0.00  0.00           H+0
HETATM  115  H   UNK     0      13.260  -0.793  -1.860  0.00  0.00           H+0
HETATM  116  H   UNK     0      12.096   0.178  -0.918  0.00  0.00           H+0
HETATM  117  H   UNK     0      12.553  -0.991   1.173  0.00  0.00           H+0
HETATM  118  H   UNK     0      14.848  -2.002  -1.506  0.00  0.00           H+0
HETATM  119  H   UNK     0      15.987  -0.721  -0.796  0.00  0.00           H+0
HETATM  120  H   UNK     0      16.166  -2.440  -0.318  0.00  0.00           H+0
HETATM  121  H   UNK     0      15.851  -2.349   1.844  0.00  0.00           H+0
HETATM  122  H   UNK     0      15.213  -0.753   2.374  0.00  0.00           H+0
HETATM  123  H   UNK     0      14.154  -2.247   2.446  0.00  0.00           H+0
HETATM  124  H   UNK     0       8.768   0.548   0.803  0.00  0.00           H+0
HETATM  125  H   UNK     0       7.640   1.490   2.655  0.00  0.00           H+0
HETATM  126  H   UNK     0       7.535  -1.636   1.221  0.00  0.00           H+0
HETATM  127  H   UNK     0       7.667  -0.615   2.688  0.00  0.00           H+0
HETATM  128  H   UNK     0      -7.506   1.040   4.170  0.00  0.00           H+0
HETATM  129  H   UNK     0      -7.461   0.029   2.678  0.00  0.00           H+0
HETATM  130  H   UNK     0      -8.078   2.986   2.786  0.00  0.00           H+0
HETATM  131  H   UNK     0      -9.588   0.900   3.299  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   67   68   69                                             
CONECT    4    2    5   70                                                  
CONECT    5    4    6   71   72                                             
CONECT    6    5    7   73   74                                             
CONECT    7    6    8    9                                                  
CONECT    8    7   75   76   77                                             
CONECT    9    7   10   78                                                  
CONECT   10    9   11   79   80                                             
CONECT   11   10   12   81   82                                             
CONECT   12   11   13   14   62                                             
CONECT   13   12   83   84   85                                             
CONECT   14   12   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   61                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   86                                                       
CONECT   19   17   20   87                                                  
CONECT   20   19   21   59                                                  
CONECT   21   20   22   15                                                  
CONECT   22   21   23   88   89                                             
CONECT   23   22   24   59                                                  
CONECT   24   23   25   90   91                                             
CONECT   25   24   26   92   93                                             
CONECT   26   25   27   94   95                                             
CONECT   27   26   28   31   96                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   97                                                       
CONECT   31   27   32   57                                                  
CONECT   32   31   33   98   99                                             
CONECT   33   32   34   39                                                  
CONECT   34   33   35   57                                                  
CONECT   35   34   36  100                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36  101                                                       
CONECT   38   36   39   56                                                  
CONECT   39   38   40   33                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43   54                                             
CONECT   42   41  102  103  104                                             
CONECT   43   41   44  105  106                                             
CONECT   44   43   45  107  108                                             
CONECT   45   44   46  109                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46  110  111  112                                             
CONECT   48   46   49  113  114                                             
CONECT   49   48   50  115  116                                             
CONECT   50   49   51  117                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51  118  119  120                                             
CONECT   53   51  121  122  123                                             
CONECT   54   41   55   56  124                                             
CONECT   55   54  125                                                       
CONECT   56   54   38  126  127                                             
CONECT   57   34   58   31                                                  
CONECT   58   57                                                            
CONECT   59   23   60   20                                                  
CONECT   60   59                                                            
CONECT   61   16   62  128  129                                             
CONECT   62   61   63   12  130                                             
CONECT   63   62  131                                                       
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    3                                                            
CONECT   68    3                                                            
CONECT   69    3                                                            
CONECT   70    4                                                            
CONECT   71    5                                                            
CONECT   72    5                                                            
CONECT   73    6                                                            
CONECT   74    6                                                            
CONECT   75    8                                                            
CONECT   76    8                                                            
CONECT   77    8                                                            
CONECT   78    9                                                            
CONECT   79   10                                                            
CONECT   80   10                                                            
CONECT   81   11                                                            
CONECT   82   11                                                            
CONECT   83   13                                                            
CONECT   84   13                                                            
CONECT   85   13                                                            
CONECT   86   18                                                            
CONECT   87   19                                                            
CONECT   88   22                                                            
CONECT   89   22                                                            
CONECT   90   24                                                            
CONECT   91   24                                                            
CONECT   92   25                                                            
CONECT   93   25                                                            
CONECT   94   26                                                            
CONECT   95   26                                                            
CONECT   96   27                                                            
CONECT   97   30                                                            
CONECT   98   32                                                            
CONECT   99   32                                                            
CONECT  100   35                                                            
CONECT  101   37                                                            
CONECT  102   42                                                            
CONECT  103   42                                                            
CONECT  104   42                                                            
CONECT  105   43                                                            
CONECT  106   43                                                            
CONECT  107   44                                                            
CONECT  108   44                                                            
CONECT  109   45                                                            
CONECT  110   47                                                            
CONECT  111   47                                                            
CONECT  112   47                                                            
CONECT  113   48                                                            
CONECT  114   48                                                            
CONECT  115   49                                                            
CONECT  116   49                                                            
CONECT  117   50                                                            
CONECT  118   52                                                            
CONECT  119   52                                                            
CONECT  120   52                                                            
CONECT  121   53                                                            
CONECT  122   53                                                            
CONECT  123   53                                                            
CONECT  124   54                                                            
CONECT  125   55                                                            
CONECT  126   56                                                            
CONECT  127   56                                                            
CONECT  128   61                                                            
CONECT  129   61                                                            
CONECT  130   62                                                            
CONECT  131   63                                                            
MASTER        0    0    0    0    0    0    0    0  131    0  272    0
END
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3D PDB for NP0003286 (SMTP-7)

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SMILES for NP0003286 (SMTP-7)
[H]OC(=O)[C@@]([H])(N1C(=O)C2=C(C3=C(C(O[H])=C2[H])C([H])([H])[C@]([H])(O[H])[C@@](O3)(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N1C(=O)C2=C(C3=C(C(O[H])=C2[H])C([H])([H])[C@]([H])(O[H])[C@](O3)(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1([H])[H]
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INCHI for NP0003286 (SMTP-7)
InChI=1S/C51H68N2O10/c1-30(2)14-9-16-32(5)18-11-21-50(7)43(56)26-36-41(54)24-34-38(45(36)62-50)28-52(47(34)58)23-13-20-40(49(60)61)53-29-39-35(48(53)59)25-42(55)37-27-44(57)51(8,63-46(37)39)22-12-19-33(6)17-10-15-31(3)4/h14-15,18-19,24-25,40,43-44,54-57H,9-13,16-17,20-23,26-29H2,1-8H3,(H,60,61)/b32-18+,33-19-/t40-,43-,44-,50-,51+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoateGenerator
2,5-Bis[2-(4,8-dimethylnona-3,7-dien-1-yl)-3,5-dihydroxy-2-methyl-7-oxo-2H,3H,4H,7H,8H,9H-pyrano[2,3-e]isoindol-8-yl]pentanoateHMDB
Chemical FormulaNot Available
Average MassNot Available
Monoisotopic MassNot Available
IUPAC Name(2S)-2-[(2R,3S)-2-[(3Z)-4,8-dimethylnona-3,7-dien-1-yl]-3,5-dihydroxy-2-methyl-7-oxo-2H,3H,4H,7H,8H,9H-pyrano[2,3-e]isoindol-8-yl]-5-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-3,5-dihydroxy-2-methyl-7-oxo-2H,3H,4H,7H,8H,9H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid
Traditional Name(2S)-2-[(2R,3S)-2-[(3Z)-4,8-dimethylnona-3,7-dien-1-yl]-3,5-dihydroxy-2-methyl-7-oxo-3H,4H,9H-pyrano[2,3-e]isoindol-8-yl]-5-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-3,5-dihydroxy-2-methyl-7-oxo-3H,4H,9H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)=CCCC(C)=CCCC1(C)OC2=C3CN(CCCC(N4CC5=C6OC(C)(CCC=C(C)CCC=C(C)C)C(O)CC6=C(O)C=C5C4=O)C(O)=O)C(=O)C3=CC(O)=C2CC1O
InChI Identifier
InChI=1S/C51H68N2O10/c1-30(2)14-9-16-32(5)18-11-21-50(7)43(56)26-36-41(54)24-34-38(45(36)62-50)28-52(47(34)58)23-13-20-40(49(60)61)53-29-39-35(48(53)59)25-42(55)37-27-44(57)51(8,63-46(37)39)22-12-19-33(6)17-10-15-31(3)4/h14-15,18-19,24-25,40,43-44,54-57H,9-13,16-17,20-23,26-29H2,1-8H3,(H,60,61)
InChI KeyCRNDCHORWGDFGR-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
StachybotrysNPAtlas
Stachybotrys microsporaLOTUS Database
Stachybotrys microspora IFO 30018-
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndolyl carboxylic acids and derivatives
Direct ParentIndolyl carboxylic acids and derivatives
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.57ALOGPS
logP8.23ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)3.03ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area177.3 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity248.94 m³·mol⁻¹ChemAxon
Polarizability100.74 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA000238  
HMDB IDHMDB0258348  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78443858  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74022634  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Hu W, Ohyama S, Hasumi K: Activation of fibrinolysis by SMTP-7 and -8, novel staplabin analogs with a pseudosymmetric structure. J Antibiot (Tokyo). 2000 Mar;53(3):241-7. doi: 10.7164/antibiotics.53.241. [PubMed:10819294  ] 
  2. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052  ]