NP-MRD: Showing NP-Card for SMTP-13 (NP0009464)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 06:50:24 UTC

Updated at

2021-07-15 17:03:20 UTC

NP-MRD ID

NP0009464

Secondary Accession Numbers

None

Natural Product Identification

Common Name

SMTP-13

Provided By

NPAtlas

Description

(2S)-2-[(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]-4-(methylsulfanyl)butanoic acid belongs to the class of organic compounds known as methionine and derivatives. Methionine and derivatives are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. SMTP-13 is found in Stachybotrys microspora. Based on a literature review very few articles have been published on (2S)-2-[(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]-4-(methylsulfanyl)butanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106353D          

 75 77  0  0  0  0            999 V2000
   -7.3900    3.5821   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6210    3.2443    0.7854 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2219    1.5326    1.0062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1893    0.5334    0.5917 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8957    0.6340    1.3598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1716    0.4115    2.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8988    1.1208    3.5210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638   -0.6970    3.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625   -0.3450    0.8325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585   -0.1311    0.2479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1592   -1.4707   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717   -2.4432    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631   -3.7540   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5448   -4.0795   -0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -5.4147   -0.9336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295   -3.0905   -1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355   -1.7849   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505   -0.7286   -1.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395   -0.9771   -1.5808 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0670   -1.0078   -3.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    0.0916   -1.2538 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5794   -0.1846   -1.8236 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5624    0.8792   -1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    0.6237   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541   -0.7730   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469    1.6748   -0.5319 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8643    1.8542    0.9728 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8604    2.9262    1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9880    2.6640    1.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2628    1.2812    2.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0040    3.7215    2.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737   -2.3723   -1.1857 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8925   -2.4896    0.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3383   -3.4030   -1.6557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1964   -1.7448    0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2212   -2.3620    1.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2863    4.0362   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4820    4.2246   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1719    2.6140   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6088    1.4378    2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1163    1.4279    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9661    0.5826   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6340   -0.4767    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4173    1.6293    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0260   -1.2271    4.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    0.3902    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458    0.5475   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4927   -4.5028    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -5.7146   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411   -1.7975   -3.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2242   -0.0215   -3.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636   -1.3343   -3.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567    1.0329   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    0.2897   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9954   -1.1466   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521   -0.2823   -2.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751    1.8905   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9267   -0.8381    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802   -1.1232    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918   -1.4876   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3172    2.6526   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428    1.4432   -0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898    2.1048    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2743    0.9091    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6872    3.9607    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2799    0.5607    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4941    0.9568    3.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2448    1.2230    2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5646    3.5304    3.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7613    3.7420    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4981    4.7155    2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -2.6091   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384   -3.1237    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810   -3.3369   -2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -4.4021   -1.3054 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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  3  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 12 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35  9  1  0  0  0  0
 17 11  1  0  0  0  0
 34 16  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  1  0  0  0
  8 45  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 13 48  1  0  0  0  0
 15 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  6  0  0  0
 33 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
M  END

     RDKit          3D

 75 77  0  0  0  0  0  0  0  0999 V2000
   -7.3900    3.5821   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6210    3.2443    0.7854 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2219    1.5326    1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1893    0.5334    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8957    0.6340    1.3598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1716    0.4115    2.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8988    1.1208    3.5210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638   -0.6970    3.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625   -0.3450    0.8325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585   -0.1311    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -1.4707   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717   -2.4432    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631   -3.7540   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5448   -4.0795   -0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -5.4147   -0.9336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295   -3.0905   -1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355   -1.7849   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505   -0.7286   -1.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395   -0.9771   -1.5808 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0670   -1.0078   -3.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    0.0916   -1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794   -0.1846   -1.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624    0.8792   -1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    0.6237   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541   -0.7730   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469    1.6748   -0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8643    1.8542    0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8604    2.9262    1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9880    2.6640    1.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2628    1.2812    2.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0040    3.7215    2.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737   -2.3723   -1.1857 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8925   -2.4896    0.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3383   -3.4030   -1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1964   -1.7448    0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2212   -2.3620    1.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2863    4.0362   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4820    4.2246   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1719    2.6140   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6088    1.4378    2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1163    1.4279    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9661    0.5826   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6340   -0.4767    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4173    1.6293    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0260   -1.2271    4.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    0.3902    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458    0.5475   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4927   -4.5028    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -5.7146   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411   -1.7975   -3.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2242   -0.0215   -3.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636   -1.3343   -3.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567    1.0329   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    0.2897   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9954   -1.1466   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521   -0.2823   -2.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751    1.8905   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9267   -0.8381    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802   -1.1232    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918   -1.4876   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3172    2.6526   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428    1.4432   -0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898    2.1048    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2743    0.9091    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6872    3.9607    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2799    0.5607    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4941    0.9568    3.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2448    1.2230    2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5646    3.5304    3.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7613    3.7420    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4981    4.7155    2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -2.6091   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384   -3.1237    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810   -3.3369   -2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -4.4021   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 19 32  1  0
 32 33  1  0
 32 34  1  0
 12 35  1  0
 35 36  2  0
 35  9  1  0
 17 11  1  0
 34 16  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  1
  8 45  1  0
 10 46  1  0
 10 47  1  0
 13 48  1  0
 15 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  6
 33 73  1  0
 34 74  1  0
 34 75  1  0
M  END


  Mrv1652306242106353D          

 75 77  0  0  0  0            999 V2000
   -7.3900    3.5821   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6210    3.2443    0.7854 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2219    1.5326    1.0062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1893    0.5334    0.5917 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8957    0.6340    1.3598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1716    0.4115    2.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8988    1.1208    3.5210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638   -0.6970    3.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625   -0.3450    0.8325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585   -0.1311    0.2479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1592   -1.4707   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717   -2.4432    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631   -3.7540   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5448   -4.0795   -0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -5.4147   -0.9336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295   -3.0905   -1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355   -1.7849   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505   -0.7286   -1.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395   -0.9771   -1.5808 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0670   -1.0078   -3.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    0.0916   -1.2538 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5794   -0.1846   -1.8236 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5624    0.8792   -1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    0.6237   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541   -0.7730   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469    1.6748   -0.5319 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8643    1.8542    0.9728 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8604    2.9262    1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9880    2.6640    1.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2628    1.2812    2.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0040    3.7215    2.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737   -2.3723   -1.1857 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8925   -2.4896    0.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3383   -3.4030   -1.6557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1964   -1.7448    0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2212   -2.3620    1.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2863    4.0362   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4820    4.2246   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1719    2.6140   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6088    1.4378    2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1163    1.4279    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9661    0.5826   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6340   -0.4767    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4173    1.6293    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0260   -1.2271    4.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    0.3902    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458    0.5475   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4927   -4.5028    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -5.7146   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411   -1.7975   -3.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2242   -0.0215   -3.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636   -1.3343   -3.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567    1.0329   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    0.2897   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9954   -1.1466   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521   -0.2823   -2.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751    1.8905   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9267   -0.8381    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802   -1.1232    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918   -1.4876   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3172    2.6526   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428    1.4432   -0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898    2.1048    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2743    0.9091    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6872    3.9607    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2799    0.5607    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4941    0.9568    3.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2448    1.2230    2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5646    3.5304    3.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7613    3.7420    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4981    4.7155    2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -2.6091   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384   -3.1237    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810   -3.3369   -2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -4.4021   -1.3054 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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  3  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 12 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35  9  1  0  0  0  0
 17 11  1  0  0  0  0
 34 16  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  1  0  0  0
  8 45  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 13 48  1  0  0  0  0
 15 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  6  0  0  0
 33 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009464

> <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])SC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H39NO6S/c1-17(2)8-6-9-18(3)10-7-12-28(4)24(31)15-20-23(30)14-19-21(25(20)35-28)16-29(26(19)32)22(27(33)34)11-13-36-5/h8,10,14,22,24,30-31H,6-7,9,11-13,15-16H2,1-5H3,(H,33,34)/b18-10+/t22-,24-,28-/m0/s1

> <INCHI_KEY>
VADZLXWDWZCYAJ-HPJWIMSGSA-N

> <FORMULA>
C28H39NO6S

> <MOLECULAR_WEIGHT>
517.68

> <EXACT_MASS>
517.249809154

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
58.91138926181648

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(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]-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
4.7634924220000014

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.951963266823661

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3203303936562483

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8297978788312856

> <JCHEM_POLAR_SURFACE_AREA>
107.30000000000001

> <JCHEM_REFRACTIVITY>
145.45300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(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]-4-(methylsulfanyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 77  0  0  0  0  0  0  0  0999 V2000
   -7.3900    3.5821   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6210    3.2443    0.7854 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2219    1.5326    1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1893    0.5334    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8957    0.6340    1.3598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1716    0.4115    2.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8988    1.1208    3.5210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638   -0.6970    3.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625   -0.3450    0.8325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585   -0.1311    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -1.4707   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717   -2.4432    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631   -3.7540   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5448   -4.0795   -0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -5.4147   -0.9336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295   -3.0905   -1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355   -1.7849   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505   -0.7286   -1.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395   -0.9771   -1.5808 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0670   -1.0078   -3.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    0.0916   -1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794   -0.1846   -1.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624    0.8792   -1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    0.6237   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541   -0.7730   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469    1.6748   -0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8643    1.8542    0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8604    2.9262    1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9880    2.6640    1.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2628    1.2812    2.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0040    3.7215    2.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737   -2.3723   -1.1857 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8925   -2.4896    0.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3383   -3.4030   -1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1964   -1.7448    0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2212   -2.3620    1.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2863    4.0362   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4820    4.2246   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1719    2.6140   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6088    1.4378    2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1163    1.4279    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9661    0.5826   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6340   -0.4767    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4173    1.6293    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0260   -1.2271    4.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    0.3902    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458    0.5475   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4927   -4.5028    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -5.7146   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411   -1.7975   -3.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2242   -0.0215   -3.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636   -1.3343   -3.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567    1.0329   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    0.2897   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9954   -1.1466   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521   -0.2823   -2.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751    1.8905   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9267   -0.8381    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802   -1.1232    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918   -1.4876   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3172    2.6526   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428    1.4432   -0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898    2.1048    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2743    0.9091    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6872    3.9607    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2799    0.5607    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4941    0.9568    3.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2448    1.2230    2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5646    3.5304    3.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7613    3.7420    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4981    4.7155    2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -2.6091   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384   -3.1237    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810   -3.3369   -2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -4.4021   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 19 32  1  0
 32 33  1  0
 32 34  1  0
 12 35  1  0
 35 36  2  0
 35  9  1  0
 17 11  1  0
 34 16  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  1
  8 45  1  0
 10 46  1  0
 10 47  1  0
 13 48  1  0
 15 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  6
 33 73  1  0
 34 74  1  0
 34 75  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      -7.390   3.582  -0.989  0.00  0.00           C+0
HETATM    2  S   UNK     0      -7.621   3.244   0.785  0.00  0.00           S+0
HETATM    3  C   UNK     0      -8.222   1.533   1.006  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.189   0.533   0.592  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.896   0.634   1.360  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.172   0.412   2.794  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.899   1.121   3.521  0.00  0.00           O+0
HETATM    8  O   UNK     0      -5.564  -0.697   3.402  0.00  0.00           O+0
HETATM    9  N   UNK     0      -4.963  -0.345   0.833  0.00  0.00           N+0
HETATM   10  C   UNK     0      -3.659  -0.131   0.248  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.159  -1.471  -0.128  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.072  -2.443   0.206  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.763  -3.754  -0.073  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.545  -4.080  -0.682  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.303  -5.415  -0.934  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.630  -3.091  -1.015  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.936  -1.785  -0.739  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.050  -0.729  -1.052  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.240  -0.977  -1.581  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.067  -1.008  -3.106  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.219   0.092  -1.254  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.579  -0.185  -1.824  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.562   0.879  -1.512  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.667   0.624  -0.841  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.954  -0.773  -0.373  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.647   1.675  -0.532  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.864   1.854   0.973  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.860   2.926   1.211  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.988   2.664   1.850  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.263   1.281   2.336  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.004   3.721   2.101  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.674  -2.372  -1.186  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.893  -2.490   0.165  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.338  -3.403  -1.656  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.196  -1.745   0.805  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.221  -2.362   1.226  0.00  0.00           O+0
HETATM   37  H   UNK     0      -8.286   4.036  -1.447  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.482   4.225  -1.091  0.00  0.00           H+0
HETATM   39  H   UNK     0      -7.172   2.614  -1.504  0.00  0.00           H+0
HETATM   40  H   UNK     0      -8.609   1.438   2.016  0.00  0.00           H+0
HETATM   41  H   UNK     0      -9.116   1.428   0.320  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.966   0.583  -0.487  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.634  -0.477   0.795  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.417   1.629   1.238  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.026  -1.227   4.134  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.997   0.390   0.976  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.746   0.548  -0.627  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.493  -4.503   0.197  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.463  -5.715  -1.371  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.741  -1.798  -3.540  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.224  -0.022  -3.557  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.964  -1.334  -3.363  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.857   1.033  -1.714  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.308   0.290  -0.172  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.995  -1.147  -1.448  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.552  -0.282  -2.934  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.375   1.891  -1.839  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.927  -0.838   0.123  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.180  -1.123   0.351  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.992  -1.488  -1.234  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.317   2.653  -0.973  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.643   1.443  -0.962  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.890   2.105   1.453  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.274   0.909   1.368  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.687   3.961   0.864  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.280   0.561   1.484  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.494   0.957   3.050  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.245   1.223   2.859  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.565   3.530   3.041  0.00  0.00           H+0
HETATM   70  H   UNK     0       9.761   3.742   1.284  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.498   4.715   2.204  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.613  -2.609  -1.724  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.638  -3.124   0.310  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.381  -3.337  -2.760  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.001  -4.402  -1.305  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   40   41                                             
CONECT    4    3    5   42   43                                             
CONECT    5    4    6    9   44                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6   45                                                       
CONECT    9    5   10   35                                                  
CONECT   10    9   11   46   47                                             
CONECT   11   10   12   17                                                  
CONECT   12   11   13   35                                                  
CONECT   13   12   14   48                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   49                                                       
CONECT   16   14   17   34                                                  
CONECT   17   16   18   11                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21   32                                             
CONECT   20   19   50   51   52                                             
CONECT   21   19   22   53   54                                             
CONECT   22   21   23   55   56                                             
CONECT   23   22   24   57                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   58   59   60                                             
CONECT   26   24   27   61   62                                             
CONECT   27   26   28   63   64                                             
CONECT   28   27   29   65                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   66   67   68                                             
CONECT   31   29   69   70   71                                             
CONECT   32   19   33   34   72                                             
CONECT   33   32   73                                                       
CONECT   34   32   16   74   75                                             
CONECT   35   12   36    9                                                  
CONECT   36   35                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    8                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   13                                                            
CONECT   49   15                                                            
CONECT   50   20                                                            
CONECT   51   20                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  154    0
END

RDKit          3D

75 77  0  0  0  0  0  0  0  0999 V2000
   -7.3900    3.5821   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6210    3.2443    0.7854 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2219    1.5326    1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1893    0.5334    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8957    0.6340    1.3598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1716    0.4115    2.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8988    1.1208    3.5210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638   -0.6970    3.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625   -0.3450    0.8325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585   -0.1311    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -1.4707   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717   -2.4432    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631   -3.7540   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5448   -4.0795   -0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -5.4147   -0.9336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295   -3.0905   -1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355   -1.7849   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505   -0.7286   -1.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395   -0.9771   -1.5808 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0670   -1.0078   -3.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    0.0916   -1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794   -0.1846   -1.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624    0.8792   -1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    0.6237   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541   -0.7730   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469    1.6748   -0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8643    1.8542    0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8604    2.9262    1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9880    2.6640    1.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2628    1.2812    2.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0040    3.7215    2.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737   -2.3723   -1.1857 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8925   -2.4896    0.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3383   -3.4030   -1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1964   -1.7448    0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2212   -2.3620    1.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2863    4.0362   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4820    4.2246   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1719    2.6140   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6088    1.4378    2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1163    1.4279    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9661    0.5826   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6340   -0.4767    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4173    1.6293    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0260   -1.2271    4.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    0.3902    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458    0.5475   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4927   -4.5028    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -5.7146   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411   -1.7975   -3.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2242   -0.0215   -3.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636   -1.3343   -3.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567    1.0329   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    0.2897   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9954   -1.1466   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521   -0.2823   -2.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751    1.8905   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9267   -0.8381    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802   -1.1232    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918   -1.4876   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3172    2.6526   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428    1.4432   -0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898    2.1048    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2743    0.9091    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6872    3.9607    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2799    0.5607    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4941    0.9568    3.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2448    1.2230    2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5646    3.5304    3.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7613    3.7420    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4981    4.7155    2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -2.6091   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384   -3.1237    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810   -3.3369   -2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -4.4021   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 19 32  1  0
 32 33  1  0
 32 34  1  0
 12 35  1  0
 35 36  2  0
 35  9  1  0
 17 11  1  0
 34 16  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  1
  8 45  1  0
 10 46  1  0
 10 47  1  0
 13 48  1  0
 15 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  6
 33 73  1  0
 34 74  1  0
 34 75  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-[(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]-4-(methylsulfanyl)butanoate	Generator
(2S)-2-[(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]-4-(methylsulphanyl)butanoate	Generator
(2S)-2-[(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]-4-(methylsulphanyl)butanoic acid	Generator

Chemical Formula

C₂₈H₃₉NO₆S

Average Mass

517.6800 Da

Monoisotopic Mass

517.24981 Da

IUPAC Name

(2S)-2-[(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]-4-(methylsulfanyl)butanoic acid

Traditional Name

(2S)-2-[(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]-4-(methylsulfanyl)butanoic acid

CAS Registry Number

Not Available

SMILES

CSCC[C@H](N1CC2=C3O[C@@](C)(CCC=C(C)CCC=C(C)C)[C@@H](O)CC3=C(O)C=C2C1=O)C(O)=O

InChI Identifier

InChI=1S/C28H39NO6S/c1-17(2)8-6-9-18(3)10-7-12-28(4)24(31)15-20-23(30)14-19-21(25(20)35-28)16-29(26(19)32)22(27(33)34)11-13-36-5/h8,10,14,22,24,30-31H,6-7,9,11-13,15-16H2,1-5H3,(H,33,34)/t22-,24-,28-/m0/s1

InChI Key

VADZLXWDWZCYAJ-HPJWIMSGSA-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 methionine and derivatives. Methionine and derivatives are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Methionine and derivatives

Alternative Parents

Substituents

Methionine or derivatives
1-benzopyran
Monoterpenoid
Isoindolone
Benzopyran
Chromane
Aromatic monoterpenoid
Isoindole or derivatives
Isoindole
Isoindoline
1-hydroxy-2-unsubstituted benzenoid
Thia fatty acid
Hydroxy fatty acid
Alkyl aryl ether
Fatty acyl
Benzenoid
Tertiary carboxylic acid amide
Secondary alcohol
Lactam
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Dialkylthioether
Sulfenyl compound
Thioether
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	3.7	ALOGPS
logP	4.76	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	107.3 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	145.45 m³·mol⁻¹	ChemAxon
Polarizability	58.91 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA001638

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436435

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583556

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for SMTP-13 (NP0009464)

MOL for NP0009464 (SMTP-13)

3D MOL for NP0009464 (SMTP-13)

3D SDF for NP0009464 (SMTP-13)

3D-SDF for NP0009464 (SMTP-13)

PDB for NP0009464 (SMTP-13)

3D PDB for NP0009464 (SMTP-13)

SMILES for NP0009464 (SMTP-13)

INCHI for NP0009464 (SMTP-13)

Structure for NP0009464 (SMTP-13)

3D Structure for NP0009464 (SMTP-13)