NP-MRD: Showing NP-Card for SMTP-42 (NP0009471)

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Record Information

Version

2.0

Created at

2020-12-09 06:50:40 UTC

Updated at

2021-07-15 17:03:21 UTC

NP-MRD ID

NP0009471

Secondary Accession Numbers

None

Natural Product Identification

Common Name

SMTP-42

Provided By

NPAtlas

Description

SMTP-42 belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. SMTP-42 is found in Stachybotrys microspora. Based on a literature review very few articles have been published on SMTP-42.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106353D          

 73 76  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 73 76  0  0  0  0  0  0  0  0999 V2000
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  6 48  1  0
  6 49  1  0
  8 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
 18 61  1  0
 19 62  1  0
 22 63  1  0
 22 64  1  0
 25 65  1  0
 26 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 36 70  1  0
 36 71  1  0
 37 72  1  1
 38 73  1  0
M  END


  Mrv1652306242106353D          

 73 76  0  0  0  0            999 V2000
   -5.2942   -2.8683   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0907   -1.5851   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3217   -1.6404   -1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4370    0.7419    0.3573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5726    1.9410   -0.0325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9366    1.8232   -1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8455    1.6760   -2.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396    1.8500   -1.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    2.0044   -0.4716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6705    0.8417   -0.4386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6330    0.9214    0.6256 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3596   -0.1077    0.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562   -0.5315    1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8261   -1.3856    3.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -1.1408    2.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4316   -0.5360   -0.1152 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7872   -0.8270    0.3084 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9626   -0.7320   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4207    0.5180   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5499    0.6575   -1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2905   -0.4344   -2.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7340   -0.1979   -3.0549 S   0  0  1  0  0  6  0  0  0  0  0  0
   10.3156    1.1457   -2.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7317   -1.2416   -2.6767 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4081   -0.1732   -4.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8504   -1.6815   -1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7063   -1.8150   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1449    0.8071   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    2.3144   -0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978    2.3054    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188    3.0946    0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325   -1.3525    5.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4177   -2.5660   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616   -2.8135   -0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2962   -1.3596    2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    1.5532    2.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5888    0.7095    3.2166 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
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
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 15 16  2  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
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 28 31  1  6  0  0  0
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 34 35  2  0  0  0  0
 16 36  1  0  0  0  0
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 21 15  1  0  0  0  0
 33 24  1  0  0  0  0
 34 20  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
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  3 42  1  0  0  0  0
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  8 50  1  0  0  0  0
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  9 53  1  0  0  0  0
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 33 69  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 37 72  1  1  0  0  0
 38 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009471

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C3=C1C([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])C([H])([H])N(C2=O)C1=C([H])C([H])=C(C([H])=C1[H])[S](=O)(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H35NO7S/c1-18(2)7-5-8-19(3)9-6-14-29(4)26(32)16-23-25(31)15-22-24(27(23)37-29)17-30(28(22)33)20-10-12-21(13-11-20)38(34,35)36/h7,9-13,15,26,31-32H,5-6,8,14,16-17H2,1-4H3,(H,34,35,36)/b19-9-/t26-,29-/m0/s1

> <INCHI_KEY>
NZZILTBWQOFZBT-WNJJXGMVSA-N

> <FORMULA>
C29H35NO7S

> <MOLECULAR_WEIGHT>
541.66

> <EXACT_MASS>
541.213423645

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
59.279383498999636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2S,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]benzene-1-sulfonic acid

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.7592741474169658

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.899348574072587

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.474335390610057

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3534069086164653

> <JCHEM_POLAR_SURFACE_AREA>
124.37000000000002

> <JCHEM_REFRACTIVITY>
148.18589999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S,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]benzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 76  0  0  0  0  0  0  0  0999 V2000
   -5.2942   -2.8683   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0907   -1.5851   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3217   -1.6404   -1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6907   -0.5239    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4370    0.7419    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5726    1.9410   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9366    1.8232   -1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8455    1.6760   -2.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396    1.8500   -1.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    2.0044   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3596   -0.1077    0.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562   -0.5315    1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9440   -1.4699    4.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4316   -0.5360   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7872   -0.8270    0.3084 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9626   -0.7320   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4207    0.5180   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5499    0.6575   -1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2905   -0.4344   -2.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3156    1.1457   -2.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7317   -1.2416   -2.6767 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4081   -0.1732   -4.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7063   -1.8150   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7585   -1.5748    2.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4342    0.9966    2.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2427    1.7522   -2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2757   -0.0892   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5429    2.3144   -0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978    2.3054    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 34 35  2  0
 16 36  1  0
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 37 72  1  1
 38 73  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      -5.294  -2.868  -0.169  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.091  -1.585  -0.248  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.322  -1.640  -1.078  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.691  -0.524   0.411  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.437   0.742   0.357  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.573   1.941  -0.033  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.937   1.823  -1.341  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.846   1.676  -2.544  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.640   1.850  -1.540  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.622   2.004  -0.472  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.671   0.842  -0.439  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.633   0.921   0.626  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.148   2.219   0.417  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.360  -0.108   0.313  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.256  -0.532   1.288  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.693  -0.779   2.541  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.454  -1.211   3.622  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.944  -1.470   4.877  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.826  -1.386   3.388  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.373  -1.141   2.158  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.597  -0.714   1.102  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.432  -0.536  -0.115  0.00  0.00           C+0
HETATM   23  N   UNK     0       4.787  -0.827   0.308  0.00  0.00           N+0
HETATM   24  C   UNK     0       5.963  -0.732  -0.487  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.421   0.518  -0.889  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.550   0.658  -1.658  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.290  -0.434  -2.073  0.00  0.00           C+0
HETATM   28  S   UNK     0       9.734  -0.198  -3.055  0.00  0.00           S+0
HETATM   29  O   UNK     0      10.316   1.146  -2.649  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.732  -1.242  -2.677  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.408  -0.173  -4.681  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.850  -1.682  -1.683  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.706  -1.815  -0.904  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.736  -1.216   1.674  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.758  -1.575   2.352  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.751  -0.545   2.651  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.075   0.811   2.024  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.434   0.997   2.259  0.00  0.00           O+0
HETATM   39  H   UNK     0      -5.348  -3.317  -1.188  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.809  -3.570   0.519  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.275  -2.708   0.178  0.00  0.00           H+0
HETATM   42  H   UNK     0      -8.153  -1.031  -0.629  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.667  -2.697  -1.223  0.00  0.00           H+0
HETATM   44  H   UNK     0      -7.084  -1.281  -2.090  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.793  -0.581   1.007  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.274   0.747  -0.374  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.900   0.949   1.359  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.867   2.083   0.789  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.252   2.857  -0.102  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.916   0.619  -2.858  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.335   2.261  -3.365  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.825   2.158  -2.363  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.243   1.752  -2.575  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.003   2.228   0.511  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.044   2.947  -0.800  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.276  -0.089  -0.392  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.145   0.807  -1.419  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.543   2.314  -0.605  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.998   2.305   1.117  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.519   3.095   0.631  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.033  -1.353   5.052  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.419  -1.729   4.252  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.347   0.492  -0.527  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.149  -1.268  -0.897  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.837   1.379  -0.562  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.908   1.630  -1.972  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.033   0.739  -4.899  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.418  -2.566  -1.997  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.362  -2.813  -0.597  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.135  -0.482   3.679  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.296  -1.360   2.119  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.554   1.553   2.701  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.589   0.710   3.217  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   42   43   44                                             
CONECT    4    2    5   45                                                  
CONECT    5    4    6   46   47                                             
CONECT    6    5    7   48   49                                             
CONECT    7    6    8    9                                                  
CONECT    8    7   50   51   52                                             
CONECT    9    7   10   53                                                  
CONECT   10    9   11   54   55                                             
CONECT   11   10   12   56   57                                             
CONECT   12   11   13   14   37                                             
CONECT   13   12   58   59   60                                             
CONECT   14   12   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   36                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   61                                                       
CONECT   19   17   20   62                                                  
CONECT   20   19   21   34                                                  
CONECT   21   20   22   15                                                  
CONECT   22   21   23   63   64                                             
CONECT   23   22   24   34                                                  
CONECT   24   23   25   33                                                  
CONECT   25   24   26   65                                                  
CONECT   26   25   27   66                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   67                                                       
CONECT   32   27   33   68                                                  
CONECT   33   32   24   69                                                  
CONECT   34   23   35   20                                                  
CONECT   35   34                                                            
CONECT   36   16   37   70   71                                             
CONECT   37   36   38   12   72                                             
CONECT   38   37   73                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   11                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   36                                                            
CONECT   71   36                                                            
CONECT   72   37                                                            
CONECT   73   38                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  152    0
END

RDKit          3D

73 76  0  0  0  0  0  0  0  0999 V2000
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    0.9978    2.3054    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188    3.0946    0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325   -1.3525    5.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   -1.7288    4.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468    0.4915   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490   -1.2682   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369    1.3790   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9084    1.6304   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0333    0.7388   -4.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4177   -2.5660   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616   -2.8135   -0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355   -0.4820    3.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962   -1.3596    2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    1.5532    2.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5888    0.7095    3.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  2  0
 28 31  1  6
 27 32  1  0
 32 33  2  0
 23 34  1  0
 34 35  2  0
 16 36  1  0
 36 37  1  0
 37 38  1  0
 37 12  1  0
 21 15  1  0
 33 24  1  0
 34 20  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  8 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
 18 61  1  0
 19 62  1  0
 22 63  1  0
 22 64  1  0
 25 65  1  0
 26 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 36 70  1  0
 36 71  1  0
 37 72  1  1
 38 73  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4-[(2S,3S)-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]benzene-1-sulfonate	Generator
4-[(2S,3S)-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]benzene-1-sulphonate	Generator
4-[(2S,3S)-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]benzene-1-sulphonic acid	Generator

Chemical Formula

C₂₉H₃₅NO₇S

Average Mass

541.6600 Da

Monoisotopic Mass

541.21342 Da

IUPAC Name

4-[(2S,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]benzene-1-sulfonic acid

Traditional Name

4-[(2S,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]benzenesulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCC[C@]1(C)OC2=C3CN(C(=O)C3=CC(O)=C2C[C@@H]1O)C1=CC=C(C=C1)S(O)(=O)=O

InChI Identifier

InChI=1S/C29H35NO7S/c1-18(2)7-5-8-19(3)9-6-14-29(4)26(32)16-23-25(31)15-22-24(27(23)37-29)17-30(28(22)33)20-10-12-21(13-11-20)38(34,35)36/h7,9-13,15,26,31-32H,5-6,8,14,16-17H2,1-4H3,(H,34,35,36)/t26-,29-/m0/s1

InChI Key

NZZILTBWQOFZBT-WNJJXGMVSA-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
Stachybotrys microspora	NPAtlas	20842143

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Isoindolones

Alternative Parents

Substituents

1-benzopyran
Benzenesulfonate
Monoterpenoid
Isoindolone
Benzopyran
Chromane
Aromatic monoterpenoid
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Isoindole
Arylsulfonic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Secondary alcohol
Lactam
Carboxamide group
Oxacycle
Azacycle
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.6	ALOGPS
logP	2.76	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	124.37 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	148.19 m³·mol⁻¹	ChemAxon
Polarizability	59.28 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA018499

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438487

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123773742

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for SMTP-42 (NP0009471)

MOL for NP0009471 (SMTP-42)

3D MOL for NP0009471 (SMTP-42)

3D SDF for NP0009471 (SMTP-42)

3D-SDF for NP0009471 (SMTP-42)

PDB for NP0009471 (SMTP-42)

3D PDB for NP0009471 (SMTP-42)

SMILES for NP0009471 (SMTP-42)

INCHI for NP0009471 (SMTP-42)

Structure for NP0009471 (SMTP-42)

3D Structure for NP0009471 (SMTP-42)