NP-MRD: Showing NP-Card for SMTP-14 (NP0009465)

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Record Information

Version

2.0

Created at

2020-12-09 06:50:26 UTC

Updated at

2021-07-15 17:03:20 UTC

NP-MRD ID

NP0009465

Secondary Accession Numbers

None

Natural Product Identification

Common Name

SMTP-14

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]-3-(4-hydroxyphenyl)propanoic acid belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. SMTP-14 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]-3-(4-hydroxyphenyl)propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120323D          

 79 82  0  0  0  0            999 V2000
   -7.9615    3.3204   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6065    2.0921    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1517    2.0919    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0687    0.9843    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6676    0.5968    0.4929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6932    1.5367   -0.0677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2689    1.0504    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578    1.8946   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0042   -0.0857    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730   -0.5413    0.8326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4509   -1.8421    0.1016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0658   -2.4278    0.1668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6516   -2.6940    1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -1.5343   -0.3451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -2.0201   -1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832   -3.0901   -1.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101   -3.5884   -2.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -4.6621   -3.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677   -2.9970   -2.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906   -1.9218   -1.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -1.4341   -1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677   -0.2839   -0.1923 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0652   -0.0998   -0.4781 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    0.9211    0.1061 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0943    0.2847    0.8306 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0397    1.2407    1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8104    1.7207    2.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6686    2.6053    3.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7934    3.0492    2.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6820    3.9471    3.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0446    2.5946    1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1699    1.7029    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4574    1.8346   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1853    2.8338   -0.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1068    1.5936   -2.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4282   -1.0863   -1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813   -1.2167   -1.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -3.6500   -1.9692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0655   -3.7475   -0.5337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3549   -4.3065   -0.5686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7950    4.0474   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5338    3.9254    0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3353    3.2543   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4322    1.5860    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4778    3.1431    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4864    1.5916   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7943    0.1287    0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5782   -0.4000   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4212    0.3315    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7378    2.5484    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8857    1.5847   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744    2.2360    0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5821    2.7756   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244    1.3670   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045   -0.7108    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393   -0.6850    1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994    0.2473    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291   -2.5673    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098   -1.7083   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3341   -3.4878    1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626   -3.1095    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452   -1.8150    2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -5.1651   -3.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910   -3.3677   -3.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965    0.6382   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976   -0.5810    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402    1.5228    0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6734   -0.3189    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6544   -0.4408    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9349    1.3980    3.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5020    2.9839    4.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5258    4.2968    4.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9372    2.9510    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4183    1.3765   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7684    1.5472   -3.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537   -2.8908   -2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -4.6453   -2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170   -4.5146   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -3.7395   -1.1685 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
  6  7  1  0  0  0  0
  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  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 24 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  2  0  0  0  0
 16 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 12  1  0  0  0  0
 21 15  1  0  0  0  0
 32 26  1  0  0  0  0
 36 20  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  9 55  1  0  0  0  0
 10 56  1  0  0  0  0
 10 57  1  0  0  0  0
 11 58  1  0  0  0  0
 11 59  1  0  0  0  0
 13 60  1  0  0  0  0
 13 61  1  0  0  0  0
 13 62  1  0  0  0  0
 18 63  1  0  0  0  0
 19 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 24 67  1  1  0  0  0
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 27 70  1  0  0  0  0
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 30 72  1  0  0  0  0
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 32 74  1  0  0  0  0
 35 75  1  0  0  0  0
 38 76  1  0  0  0  0
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 39 78  1  1  0  0  0
 40 79  1  0  0  0  0
M  END

     RDKit          3D

 79 82  0  0  0  0  0  0  0  0999 V2000
   -7.9615    3.3204   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6065    2.0921    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1517    2.0919    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0687    0.9843    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6676    0.5968    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6932    1.5367   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2689    1.0504    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578    1.8946   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0042   -0.0857    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730   -0.5413    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4509   -1.8421    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658   -2.4278    0.1668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6516   -2.6940    1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -1.5343   -0.3451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -2.0201   -1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832   -3.0901   -1.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101   -3.5884   -2.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -4.6621   -3.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677   -2.9970   -2.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906   -1.9218   -1.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -1.4341   -1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677   -0.2839   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0652   -0.0998   -0.4781 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    0.9211    0.1061 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0943    0.2847    0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0397    1.2407    1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8104    1.7207    2.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6686    2.6053    3.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7934    3.0492    2.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6820    3.9471    3.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0446    2.5946    1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1699    1.7029    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4574    1.8346   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1853    2.8338   -0.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1068    1.5936   -2.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4282   -1.0863   -1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813   -1.2167   -1.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -3.6500   -1.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -3.7475   -0.5337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3549   -4.3065   -0.5686 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5338    3.9254    0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3353    3.2543   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4322    1.5860    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1291   -2.5673    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098   -1.7083   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3341   -3.4878    1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626   -3.1095    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452   -1.8150    2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -5.1651   -3.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910   -3.3677   -3.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965    0.6382   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976   -0.5810    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402    1.5228    0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6734   -0.3189    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6544   -0.4408    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9349    1.3980    3.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5020    2.9839    4.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5258    4.2968    4.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9372    2.9510    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4183    1.3765   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7684    1.5472   -3.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537   -2.8908   -2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -4.6453   -2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170   -4.5146   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -3.7395   -1.1685 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  1
 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  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 24 33  1  0
 33 34  2  0
 33 35  1  0
 23 36  1  0
 36 37  2  0
 16 38  1  0
 38 39  1  0
 39 40  1  0
 39 12  1  0
 21 15  1  0
 32 26  1  0
 36 20  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 13 60  1  0
 13 61  1  0
 13 62  1  0
 18 63  1  0
 19 64  1  0
 22 65  1  0
 22 66  1  0
 24 67  1  1
 25 68  1  0
 25 69  1  0
 27 70  1  0
 28 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 35 75  1  0
 38 76  1  0
 38 77  1  0
 39 78  1  1
 40 79  1  0
M  END


  Mrv1652307012120323D          

 79 82  0  0  0  0            999 V2000
   -7.9615    3.3204   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6065    2.0921    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1517    2.0919    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0687    0.9843    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6676    0.5968    0.4929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6932    1.5367   -0.0677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2689    1.0504    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578    1.8946   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0042   -0.0857    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730   -0.5413    0.8326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4509   -1.8421    0.1016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0658   -2.4278    0.1668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6516   -2.6940    1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -1.5343   -0.3451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -2.0201   -1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832   -3.0901   -1.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101   -3.5884   -2.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -4.6621   -3.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677   -2.9970   -2.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906   -1.9218   -1.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -1.4341   -1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677   -0.2839   -0.1923 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0652   -0.0998   -0.4781 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    0.9211    0.1061 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0943    0.2847    0.8306 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0397    1.2407    1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8104    1.7207    2.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6686    2.6053    3.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7934    3.0492    2.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6820    3.9471    3.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0446    2.5946    1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1699    1.7029    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4574    1.8346   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1853    2.8338   -0.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1068    1.5936   -2.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4282   -1.0863   -1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813   -1.2167   -1.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -3.6500   -1.9692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0655   -3.7475   -0.5337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3549   -4.3065   -0.5686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7950    4.0474   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5338    3.9254    0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3353    3.2543   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4322    1.5860    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4778    3.1431    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4864    1.5916   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7943    0.1287    0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5782   -0.4000   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4212    0.3315    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7378    2.5484    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8857    1.5847   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744    2.2360    0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5821    2.7756   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244    1.3670   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045   -0.7108    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393   -0.6850    1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994    0.2473    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291   -2.5673    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098   -1.7083   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3341   -3.4878    1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626   -3.1095    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452   -1.8150    2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -5.1651   -3.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910   -3.3677   -3.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965    0.6382   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976   -0.5810    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402    1.5228    0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6734   -0.3189    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6544   -0.4408    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9349    1.3980    3.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5020    2.9839    4.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5258    4.2968    4.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9372    2.9510    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4183    1.3765   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7684    1.5472   -3.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537   -2.8908   -2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -4.6453   -2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170   -4.5146   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -3.7395   -1.1685 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
  6  7  1  0  0  0  0
  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  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 24 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  2  0  0  0  0
 16 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 12  1  0  0  0  0
 21 15  1  0  0  0  0
 32 26  1  0  0  0  0
 36 20  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  9 55  1  0  0  0  0
 10 56  1  0  0  0  0
 10 57  1  0  0  0  0
 11 58  1  0  0  0  0
 11 59  1  0  0  0  0
 13 60  1  0  0  0  0
 13 61  1  0  0  0  0
 13 62  1  0  0  0  0
 18 63  1  0  0  0  0
 19 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 24 67  1  1  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 73  1  0  0  0  0
 32 74  1  0  0  0  0
 35 75  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 39 78  1  1  0  0  0
 40 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009465

> <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])C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H39NO7/c1-19(2)7-5-8-20(3)9-6-14-32(4)28(36)17-24-27(35)16-23-25(29(24)40-32)18-33(30(23)37)26(31(38)39)15-21-10-12-22(34)13-11-21/h7,9-13,16,26,28,34-36H,5-6,8,14-15,17-18H2,1-4H3,(H,38,39)/b20-9+/t26-,28-,32-/m0/s1

> <INCHI_KEY>
NSIGTFXHCFDUIY-XKVYUHEQSA-N

> <FORMULA>
C32H39NO7

> <MOLECULAR_WEIGHT>
549.664

> <EXACT_MASS>
549.2726526

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
62.27997883763479

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <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]-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
5.464825089666667

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.84467942665194

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2298446452608007

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9947459256016407

> <JCHEM_POLAR_SURFACE_AREA>
127.53000000000002

> <JCHEM_REFRACTIVITY>
154.9642

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-03 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]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 82  0  0  0  0  0  0  0  0999 V2000
   -7.9615    3.3204   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6065    2.0921    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1517    2.0919    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0687    0.9843    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6676    0.5968    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6932    1.5367   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2689    1.0504    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578    1.8946   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0042   -0.0857    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730   -0.5413    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4509   -1.8421    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658   -2.4278    0.1668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6516   -2.6940    1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -1.5343   -0.3451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -2.0201   -1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832   -3.0901   -1.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101   -3.5884   -2.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -4.6621   -3.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677   -2.9970   -2.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906   -1.9218   -1.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -1.4341   -1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677   -0.2839   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0652   -0.0998   -0.4781 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    0.9211    0.1061 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0943    0.2847    0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0397    1.2407    1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6820    3.9471    3.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4282   -1.0863   -1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813   -1.2167   -1.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -3.6500   -1.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -3.7475   -0.5337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3549   -4.3065   -0.5686 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5782   -0.4000   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4212    0.3315    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7378    2.5484    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8857    1.5847   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744    2.2360    0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5821    2.7756   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244    1.3670   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045   -0.7108    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393   -0.6850    1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994    0.2473    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291   -2.5673    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098   -1.7083   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3341   -3.4878    1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626   -3.1095    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452   -1.8150    2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -5.1651   -3.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910   -3.3677   -3.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965    0.6382   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976   -0.5810    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402    1.5228    0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6734   -0.3189    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6544   -0.4408    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9349    1.3980    3.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5020    2.9839    4.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5258    4.2968    4.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9372    2.9510    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4183    1.3765   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7684    1.5472   -3.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537   -2.8908   -2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -4.6453   -2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170   -4.5146   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -3.7395   -1.1685 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  1
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 12 14  1  0
 14 15  1  0
 15 16  2  0
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 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  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 24 33  1  0
 33 34  2  0
 33 35  1  0
 23 36  1  0
 36 37  2  0
 16 38  1  0
 38 39  1  0
 39 40  1  0
 39 12  1  0
 21 15  1  0
 32 26  1  0
 36 20  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
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  3 46  1  0
  4 47  1  0
  5 48  1  0
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  6 50  1  0
  6 51  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
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 11 58  1  0
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 13 61  1  0
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 18 63  1  0
 19 64  1  0
 22 65  1  0
 22 66  1  0
 24 67  1  1
 25 68  1  0
 25 69  1  0
 27 70  1  0
 28 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 35 75  1  0
 38 76  1  0
 38 77  1  0
 39 78  1  1
 40 79  1  0
M  END

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      -7.962   3.320  -0.417  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.607   2.092   0.027  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.152   2.092   0.068  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.069   0.984   0.398  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668   0.597   0.493  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.693   1.537  -0.068  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.269   1.050   0.102  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.158   1.895  -0.404  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.004  -0.086   0.679  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.573  -0.541   0.833  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.451  -1.842   0.102  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.066  -2.428   0.167  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.652  -2.694   1.617  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.087  -1.534  -0.345  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.991  -2.020  -1.105  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.783  -3.090  -1.940  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.810  -3.588  -2.694  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.587  -4.662  -3.529  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.068  -2.997  -2.603  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.291  -1.922  -1.768  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.244  -1.434  -1.017  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.668  -0.284  -0.192  0.00  0.00           C+0
HETATM   23  N   UNK     0       4.065  -0.100  -0.478  0.00  0.00           N+0
HETATM   24  C   UNK     0       4.957   0.921   0.106  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.094   0.285   0.831  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.040   1.241   1.443  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.810   1.721   2.738  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.669   2.605   3.353  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.793   3.049   2.702  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.682   3.947   3.301  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.045   2.595   1.429  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.170   1.703   0.823  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.457   1.835  -0.925  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.185   2.834  -0.721  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.107   1.594  -2.265  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.428  -1.086  -1.430  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.581  -1.217  -1.913  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.599  -3.650  -1.969  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.065  -3.748  -0.534  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.355  -4.306  -0.569  0.00  0.00           O+0
HETATM   41  H   UNK     0      -8.795   4.047  -0.769  0.00  0.00           H+0
HETATM   42  H   UNK     0      -7.534   3.925   0.434  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.335   3.254  -1.299  0.00  0.00           H+0
HETATM   44  H   UNK     0     -10.432   1.586   1.001  0.00  0.00           H+0
HETATM   45  H   UNK     0     -10.478   3.143   0.164  0.00  0.00           H+0
HETATM   46  H   UNK     0     -10.486   1.592  -0.851  0.00  0.00           H+0
HETATM   47  H   UNK     0      -8.794   0.129   0.717  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.578  -0.400  -0.043  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.421   0.332   1.582  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.738   2.548   0.321  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.886   1.585  -1.184  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.574   2.236   0.486  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.582   2.776  -0.911  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.524   1.367  -1.144  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.805  -0.711   1.047  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.439  -0.685   1.933  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.899   0.247   0.441  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.129  -2.567   0.604  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.710  -1.708  -0.955  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.334  -3.488   1.998  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.363  -3.110   1.617  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.745  -1.815   2.248  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.754  -5.165  -3.686  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.891  -3.368  -3.183  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.096   0.638  -0.420  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.498  -0.581   0.873  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.340   1.523   0.811  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.673  -0.319   1.685  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.654  -0.441   0.219  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.935   1.398   3.291  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.502   2.984   4.353  0.00  0.00           H+0
HETATM   72  H   UNK     0       9.526   4.297   4.229  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.937   2.951   0.921  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.418   1.377  -0.170  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.768   1.547  -3.008  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.254  -2.891  -2.470  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.681  -4.645  -2.395  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.417  -4.515  -0.046  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.883  -3.740  -1.169  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   44   45   46                                             
CONECT    4    2    5   47                                                  
CONECT    5    4    6   48   49                                             
CONECT    6    5    7   50   51                                             
CONECT    7    6    8    9                                                  
CONECT    8    7   52   53   54                                             
CONECT    9    7   10   55                                                  
CONECT   10    9   11   56   57                                             
CONECT   11   10   12   58   59                                             
CONECT   12   11   13   14   39                                             
CONECT   13   12   60   61   62                                             
CONECT   14   12   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   38                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   63                                                       
CONECT   19   17   20   64                                                  
CONECT   20   19   21   36                                                  
CONECT   21   20   22   15                                                  
CONECT   22   21   23   65   66                                             
CONECT   23   22   24   36                                                  
CONECT   24   23   25   33   67                                             
CONECT   25   24   26   68   69                                             
CONECT   26   25   27   32                                                  
CONECT   27   26   28   70                                                  
CONECT   28   27   29   71                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   72                                                       
CONECT   31   29   32   73                                                  
CONECT   32   31   26   74                                                  
CONECT   33   24   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   75                                                       
CONECT   36   23   37   20                                                  
CONECT   37   36                                                            
CONECT   38   16   39   76   77                                             
CONECT   39   38   40   12   78                                             
CONECT   40   39   79                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    3                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    6                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   35                                                            
CONECT   76   38                                                            
CONECT   77   38                                                            
CONECT   78   39                                                            
CONECT   79   40                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  164    0
END

RDKit          3D

79 82  0  0  0  0  0  0  0  0999 V2000
   -7.9615    3.3204   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6065    2.0921    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1517    2.0919    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0687    0.9843    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6676    0.5968    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6932    1.5367   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2689    1.0504    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578    1.8946   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0042   -0.0857    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730   -0.5413    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4509   -1.8421    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658   -2.4278    0.1668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6516   -2.6940    1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -1.5343   -0.3451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -2.0201   -1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832   -3.0901   -1.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101   -3.5884   -2.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -4.6621   -3.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677   -2.9970   -2.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906   -1.9218   -1.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -1.4341   -1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677   -0.2839   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0652   -0.0998   -0.4781 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    0.9211    0.1061 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0943    0.2847    0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0397    1.2407    1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8104    1.7207    2.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6686    2.6053    3.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7934    3.0492    2.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6820    3.9471    3.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0446    2.5946    1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1699    1.7029    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4574    1.8346   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1853    2.8338   -0.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1068    1.5936   -2.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4282   -1.0863   -1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813   -1.2167   -1.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -3.6500   -1.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -3.7475   -0.5337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3549   -4.3065   -0.5686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7950    4.0474   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5338    3.9254    0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3353    3.2543   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4322    1.5860    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4778    3.1431    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4864    1.5916   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7943    0.1287    0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5782   -0.4000   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4212    0.3315    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7378    2.5484    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8857    1.5847   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744    2.2360    0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5821    2.7756   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244    1.3670   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045   -0.7108    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393   -0.6850    1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994    0.2473    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291   -2.5673    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098   -1.7083   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3341   -3.4878    1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626   -3.1095    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452   -1.8150    2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -5.1651   -3.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910   -3.3677   -3.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965    0.6382   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976   -0.5810    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402    1.5228    0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6734   -0.3189    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6544   -0.4408    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9349    1.3980    3.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5020    2.9839    4.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5258    4.2968    4.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9372    2.9510    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4183    1.3765   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7684    1.5472   -3.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537   -2.8908   -2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -4.6453   -2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170   -4.5146   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -3.7395   -1.1685 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  1
 12 13  1  0
 12 14  1  0
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 15 16  2  0
 16 17  1  0
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 20 21  2  0
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 27 28  1  0
 28 29  2  0
 29 30  1  0
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 31 32  2  0
 24 33  1  0
 33 34  2  0
 33 35  1  0
 23 36  1  0
 36 37  2  0
 16 38  1  0
 38 39  1  0
 39 40  1  0
 39 12  1  0
 21 15  1  0
 32 26  1  0
 36 20  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
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 24 67  1  1
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 27 70  1  0
 28 71  1  0
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 32 74  1  0
 35 75  1  0
 38 76  1  0
 38 77  1  0
 39 78  1  1
 40 79  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]-3-(4-hydroxyphenyl)propanoate	Generator

Chemical Formula

C₃₂H₃₉NO₇

Average Mass

549.6640 Da

Monoisotopic Mass

549.27265 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]-3-(4-hydroxyphenyl)propanoic 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]-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCC[C@]1(C)OC2=C3CN([C@@H](CC4=CC=C(O)C=C4)C(O)=O)C(=O)C3=CC(O)=C2C[C@@H]1O

InChI Identifier

InChI=1S/C32H39NO7/c1-19(2)7-5-8-20(3)9-6-14-32(4)28(36)17-24-27(35)16-23-25(29(24)40-32)18-33(30(23)37)26(31(38)39)15-21-10-12-22(34)13-11-21/h7,9-13,16,26,28,34-36H,5-6,8,14-15,17-18H2,1-4H3,(H,38,39)/t26-,28-,32-/m0/s1

InChI Key

NSIGTFXHCFDUIY-XKVYUHEQSA-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 tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine 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

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
3-phenylpropanoic-acid
1-benzopyran
Monoterpenoid
Isoindolone
Benzopyran
Chromane
Aromatic monoterpenoid
Amphetamine or derivatives
Isoindole or derivatives
Isoindole
Isoindoline
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Secondary alcohol
Lactam
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
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	4.53	ALOGPS
logP	5.46	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	127.53 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	154.96 m³·mol⁻¹	ChemAxon
Polarizability	62.28 Å³	ChemAxon
Number of Rings	4	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

NPA018374

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438476

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123940006

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for SMTP-14 (NP0009465)

MOL for NP0009465 (SMTP-14)

3D MOL for NP0009465 (SMTP-14)

3D SDF for NP0009465 (SMTP-14)

3D-SDF for NP0009465 (SMTP-14)

PDB for NP0009465 (SMTP-14)

3D PDB for NP0009465 (SMTP-14)

SMILES for NP0009465 (SMTP-14)

INCHI for NP0009465 (SMTP-14)

Structure for NP0009465 (SMTP-14)

3D Structure for NP0009465 (SMTP-14)