NP-MRD: Showing NP-Card for Crocacin (NP0022557)

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Record Information

Version

2.0

Created at

2021-01-06 07:43:43 UTC

Updated at

2021-07-15 17:39:22 UTC

NP-MRD ID

NP0022557

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Crocacin

Provided By

NPAtlas

Description

Crocacin is found in Chondromyces crocatus. Based on a literature review very few articles have been published on (2E,4E,10E)-7,9-dimethoxy-N-[(4Z)-5-[(2-methoxy-2-oxoethyl)-C-hydroxycarbonimidoyl]penta-1,4-dien-1-yl]-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108083D          

 81 81  0  0  0  0            999 V2000
   11.4255    4.1890    2.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9847    3.0718    1.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3277    1.9796    2.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0621    1.9183    3.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9365    0.8492    1.1370 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2919   -0.2068    1.7538 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6789   -1.2275    2.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2308   -1.8740    3.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3801   -1.8054    2.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153   -1.4337    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5538   -0.3228    0.2822 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5108   -0.7445   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3814   -0.6507   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027   -0.1655   -1.1520 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216   -1.1031   -1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804   -2.2452   -1.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -0.8003   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570   -1.6206   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -2.9812   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -1.2513    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8467    0.4699    1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4018   -0.4479   -1.0796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8746    0.9823   -1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1386    1.3004   -1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7216    2.6149   -1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9747    3.7133   -1.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9452    5.1300   -1.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7213    4.0416   -1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0307   -1.0038   -2.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8672   -1.9501   -2.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2575    4.1026    3.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5017    4.3918    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8702    5.0756    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9005    0.5419    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3196    1.4073    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3723   -0.3147    2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1219   -2.7084    2.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5761   -2.0666    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3504    0.4109    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3726   -1.0992   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781   -0.9408   -2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1416    0.7549   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    0.1875   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3993   -3.6706   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586   -3.0600   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162   -3.4536   -1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892   -0.3029    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -3.0201   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7759   -2.7676    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -0.9514    2.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575    0.2682    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150   -0.7894    3.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7219   -1.9438    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5327   -4.0857    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0328   -4.5532   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8577   -3.2039    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677    0.2772   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    1.3425    1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397   -0.1641    2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8985    0.8100    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2813   -0.9703   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1919    1.7325   -1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7974    0.5095   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9362    3.5780   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0238    5.7914   -2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4514    6.0912   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7635    4.1891   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6573    1.9800   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0455   -2.8554   -2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8778   -1.5480   -3.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397   -2.2700   -3.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 18 19  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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 36 37  2  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 32  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
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  9 46  1  0  0  0  0
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M  END

     RDKit          3D

 81 81  0  0  0  0  0  0  0  0999 V2000
   11.4255    4.1890    2.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9847    3.0718    1.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3277    1.9796    2.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0621    1.9183    3.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9365    0.8492    1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2919   -0.2068    1.7538 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6789   -1.2275    2.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2308   -1.8740    3.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3801   -1.8054    2.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153   -1.4337    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5538   -0.3228    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5108   -0.7445   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3814   -0.6507   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027   -0.1655   -1.1520 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216   -1.1031   -1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804   -2.2452   -1.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -0.8003   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8334   -1.6925    0.3821 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -9.7213    4.0416   -1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0150   -0.7894    3.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7219   -1.9438    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5327   -4.0857    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0328   -4.5532   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8577   -3.2039    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2468    1.3425    1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397   -0.1641    2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8985    0.8100    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2813   -0.9703   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1919    1.7325   -1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7974    0.5095   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9362    3.5780   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0238    5.7914   -2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4514    6.0912   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7635    4.1891   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6573    1.9800   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0455   -2.8554   -2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8778   -1.5480   -3.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397   -2.2700   -3.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 29 38  1  0
 38 39  1  0
 37 32  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 17 53  1  0
 19 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  1
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  1
 26 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  6
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  1
 30 72  1  0
 31 73  1  0
 33 74  1  0
 34 75  1  0
 35 76  1  0
 36 77  1  0
 37 78  1  0
 39 79  1  0
 39 80  1  0
 39 81  1  0
M  END


  Mrv1652307042108083D          

 81 81  0  0  0  0            999 V2000
   11.4255    4.1890    2.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9847    3.0718    1.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3277    1.9796    2.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0621    1.9183    3.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9365    0.8492    1.1370 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2919   -0.2068    1.7538 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6789   -1.2275    2.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2308   -1.8740    3.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3801   -1.8054    2.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153   -1.4337    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5538   -0.3228    0.2822 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5108   -0.7445   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3814   -0.6507   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027   -0.1655   -1.1520 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216   -1.1031   -1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804   -2.2452   -1.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -0.8003   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570   -1.6206   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -2.9812   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -1.2513    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -2.0718    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345   -1.7987    1.2568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3753   -0.7254    2.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334   -1.6925    0.3821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9677   -2.8008   -0.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702   -3.7333    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277   -0.3933   -0.0498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8467    0.4699    1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4018   -0.4479   -1.0796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8746    0.9823   -1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1386    1.3004   -1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7216    2.6149   -1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9747    3.7133   -1.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6170    4.9439   -2.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9452    5.1300   -1.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7213    4.0416   -1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0510    2.8337   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0307   -1.0038   -2.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8672   -1.9501   -2.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2575    4.1026    3.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5017    4.3918    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8702    5.0756    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9005    0.5419    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3196    1.4073    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3723   -0.3147    2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1219   -2.7084    2.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5761   -2.0666    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3504    0.4109    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5997    0.3098    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3726   -1.0992   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781   -0.9408   -2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1416    0.7549   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    0.1875   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3993   -3.6706   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586   -3.0600   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162   -3.4536   -1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892   -0.3029    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -3.0201   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7759   -2.7676    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -0.9514    2.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575    0.2682    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150   -0.7894    3.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7219   -1.9438    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5327   -4.0857    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0328   -4.5532   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8577   -3.2039    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677    0.2772   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    1.3425    1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397   -0.1641    2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8985    0.8100    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2813   -0.9703   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1919    1.7325   -1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7974    0.5095   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9362    3.5780   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0238    5.7914   -2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4514    6.0912   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7635    4.1891   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6573    1.9800   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0455   -2.8554   -2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8778   -1.5480   -3.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397   -2.2700   -3.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 32  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 52  1  0  0  0  0
 17 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  1  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  1  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  6  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  1  0  0  0
 30 72  1  0  0  0  0
 31 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  0  0  0  0
 35 76  1  0  0  0  0
 36 77  1  0  0  0  0
 37 78  1  0  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022557

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(\C([H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C(=O)N([H])C([H])([H])C(=O)OC([H])([H])[H])C(=O)C(\[H])=C(\C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H])/C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H42N2O6/c1-23(21-29(35)32-20-12-8-11-15-28(34)33-22-30(36)38-5)16-17-24(2)31(39-6)25(3)27(37-4)19-18-26-13-9-7-10-14-26/h7,9-21,24-25,27,31H,8,22H2,1-6H3,(H,32,35)(H,33,34)/b15-11-,17-16+,19-18+,20-12-,23-21+/t24-,25-,27-,31+/m1/s1

> <INCHI_KEY>
XHTUDGVBJDVOEZ-WKRSYQPHSA-N

> <FORMULA>
C31H42N2O6

> <MOLECULAR_WEIGHT>
538.685

> <EXACT_MASS>
538.30428708

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
62.52277672608848

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(2Z,5Z)-6-[(2E,4E,6R,8R,9R,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienamido]hexa-2,5-dienamido]acetate

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
4.0123207139999995

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.302956273425785

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.230133093008359

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5022102755204964

> <JCHEM_POLAR_SURFACE_AREA>
102.96000000000001

> <JCHEM_REFRACTIVITY>
158.13379999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(2Z,5Z)-6-[(2E,4E,6R,8R,9R,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienamido]hexa-2,5-dienamido]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 81  0  0  0  0  0  0  0  0999 V2000
   11.4255    4.1890    2.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9847    3.0718    1.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3277    1.9796    2.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0621    1.9183    3.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9365    0.8492    1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2919   -0.2068    1.7538 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6789   -1.2275    2.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2308   -1.8740    3.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3801   -1.8054    2.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153   -1.4337    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5538   -0.3228    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5108   -0.7445   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3814   -0.6507   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027   -0.1655   -1.1520 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216   -1.1031   -1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804   -2.2452   -1.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -0.8003   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570   -1.6206   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -2.9812   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -1.2513    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -2.0718    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345   -1.7987    1.2568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3753   -0.7254    2.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334   -1.6925    0.3821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9677   -2.8008   -0.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702   -3.7333    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277   -0.3933   -0.0498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8467    0.4699    1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4018   -0.4479   -1.0796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8746    0.9823   -1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1386    1.3004   -1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7216    2.6149   -1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9747    3.7133   -1.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6170    4.9439   -2.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9452    5.1300   -1.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7213    4.0416   -1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0510    2.8337   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0307   -1.0038   -2.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8672   -1.9501   -2.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2575    4.1026    3.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5017    4.3918    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8702    5.0756    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9005    0.5419    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3196    1.4073    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3723   -0.3147    2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1219   -2.7084    2.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5761   -2.0666    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3504    0.4109    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5997    0.3098    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3726   -1.0992   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781   -0.9408   -2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1416    0.7549   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    0.1875   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3993   -3.6706   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586   -3.0600   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162   -3.4536   -1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892   -0.3029    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -3.0201   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7759   -2.7676    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -0.9514    2.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575    0.2682    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150   -0.7894    3.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7219   -1.9438    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5327   -4.0857    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0328   -4.5532   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8577   -3.2039    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677    0.2772   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    1.3425    1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397   -0.1641    2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8985    0.8100    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2813   -0.9703   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1919    1.7325   -1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7974    0.5095   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9362    3.5780   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0238    5.7914   -2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4514    6.0912   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7635    4.1891   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6573    1.9800   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0455   -2.8554   -2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8778   -1.5480   -3.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397   -2.2700   -3.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 29 38  1  0
 38 39  1  0
 37 32  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  9 46  1  0
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 14 52  1  0
 17 53  1  0
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 19 56  1  0
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 21 58  1  0
 22 59  1  1
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  1
 26 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  6
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  1
 30 72  1  0
 31 73  1  0
 33 74  1  0
 34 75  1  0
 35 76  1  0
 36 77  1  0
 37 78  1  0
 39 79  1  0
 39 80  1  0
 39 81  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      11.425   4.189   2.294  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.985   3.072   1.564  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.328   1.980   2.069  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.062   1.918   3.272  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.937   0.849   1.137  0.00  0.00           C+0
HETATM    6  N   UNK     0       9.292  -0.207   1.754  0.00  0.00           N+0
HETATM    7  C   UNK     0       8.679  -1.228   2.356  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.231  -1.874   3.356  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.380  -1.805   2.071  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.515  -1.434   1.219  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.554  -0.323   0.282  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.511  -0.745  -1.166  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.381  -0.651  -1.808  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.203  -0.166  -1.152  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.122  -1.103  -1.086  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.280  -2.245  -1.617  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.867  -0.800  -0.438  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.857  -1.621  -0.343  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.850  -2.981  -0.891  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.366  -1.251   0.444  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.375  -2.072   0.485  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.635  -1.799   1.257  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.375  -0.725   2.243  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.833  -1.692   0.382  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.968  -2.801  -0.395  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.870  -3.733   0.073  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.328  -0.393  -0.050  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.847   0.470   1.128  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.402  -0.448  -1.080  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.875   0.982  -1.372  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.139   1.300  -1.203  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.722   2.615  -1.440  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.975   3.713  -1.870  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.617   4.944  -2.057  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.945   5.130  -1.838  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.721   4.042  -1.404  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.051   2.834  -1.230  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.031  -1.004  -2.303  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.867  -1.950  -2.806  0.00  0.00           C+0
HETATM   40  H   UNK     0      11.258   4.103   3.389  0.00  0.00           H+0
HETATM   41  H   UNK     0      12.502   4.392   2.073  0.00  0.00           H+0
HETATM   42  H   UNK     0      10.870   5.076   1.926  0.00  0.00           H+0
HETATM   43  H   UNK     0      10.900   0.542   0.627  0.00  0.00           H+0
HETATM   44  H   UNK     0       9.320   1.407   0.356  0.00  0.00           H+0
HETATM   45  H   UNK     0      10.372  -0.315   2.588  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.122  -2.708   2.710  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.576  -2.067   1.190  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.350   0.411   0.397  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.600   0.310   0.465  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.373  -1.099  -1.668  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.278  -0.941  -2.869  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.142   0.755  -0.780  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.737   0.188  -0.006  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.399  -3.671  -0.073  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.159  -3.060  -1.762  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.816  -3.454  -1.075  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.389  -0.303   0.975  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.360  -3.020  -0.074  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.776  -2.768   1.847  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.330  -0.951   2.659  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.257   0.268   1.800  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.015  -0.789   3.130  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.722  -1.944   1.227  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.533  -4.086   1.062  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.033  -4.553  -0.677  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.858  -3.204   0.182  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.468   0.277  -0.441  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.247   1.343   1.329  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.940  -0.164   2.023  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.899   0.810   0.907  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.281  -0.970  -0.709  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.192   1.732  -1.713  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.797   0.509  -0.864  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.936   3.578  -2.049  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.024   5.791  -2.396  0.00  0.00           H+0
HETATM   76  H   UNK     0      -9.451   6.091  -1.987  0.00  0.00           H+0
HETATM   77  H   UNK     0     -10.764   4.189  -1.236  0.00  0.00           H+0
HETATM   78  H   UNK     0      -9.657   1.980  -0.892  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.045  -2.855  -2.248  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.878  -1.548  -3.075  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.440  -2.270  -3.801  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   43   44                                             
CONECT    6    5    7   45                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   46                                                  
CONECT   10    9   11   47                                                  
CONECT   11   10   12   48   49                                             
CONECT   12   11   13   50                                                  
CONECT   13   12   14   51                                                  
CONECT   14   13   15   52                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   53                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   54   55   56                                             
CONECT   20   18   21   57                                                  
CONECT   21   20   22   58                                                  
CONECT   22   21   23   24   59                                             
CONECT   23   22   60   61   62                                             
CONECT   24   22   25   27   63                                             
CONECT   25   24   26                                                       
CONECT   26   25   64   65   66                                             
CONECT   27   24   28   29   67                                             
CONECT   28   27   68   69   70                                             
CONECT   29   27   30   38   71                                             
CONECT   30   29   31   72                                                  
CONECT   31   30   32   73                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34   74                                                  
CONECT   34   33   35   75                                                  
CONECT   35   34   36   76                                                  
CONECT   36   35   37   77                                                  
CONECT   37   36   32   78                                                  
CONECT   38   29   39                                                       
CONECT   39   38   79   80   81                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   17                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   33                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   39                                                            
CONECT   80   39                                                            
CONECT   81   39                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  162    0
END

RDKit          3D

81 81  0  0  0  0  0  0  0  0999 V2000
   11.4255    4.1890    2.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9847    3.0718    1.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3277    1.9796    2.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0621    1.9183    3.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9365    0.8492    1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2919   -0.2068    1.7538 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6789   -1.2275    2.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2308   -1.8740    3.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3801   -1.8054    2.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153   -1.4337    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5538   -0.3228    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5108   -0.7445   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3814   -0.6507   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027   -0.1655   -1.1520 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216   -1.1031   -1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804   -2.2452   -1.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -0.8003   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570   -1.6206   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -2.9812   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -1.2513    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -2.0718    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345   -1.7987    1.2568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3753   -0.7254    2.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334   -1.6925    0.3821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9677   -2.8008   -0.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702   -3.7333    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277   -0.3933   -0.0498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8467    0.4699    1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4018   -0.4479   -1.0796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8746    0.9823   -1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1386    1.3004   -1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7216    2.6149   -1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9747    3.7133   -1.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6170    4.9439   -2.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9452    5.1300   -1.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7213    4.0416   -1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0510    2.8337   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0307   -1.0038   -2.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8672   -1.9501   -2.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2575    4.1026    3.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5017    4.3918    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8702    5.0756    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9005    0.5419    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3196    1.4073    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3723   -0.3147    2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1219   -2.7084    2.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5761   -2.0666    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3504    0.4109    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5997    0.3098    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3726   -1.0992   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781   -0.9408   -2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1416    0.7549   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    0.1875   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3993   -3.6706   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586   -3.0600   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162   -3.4536   -1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892   -0.3029    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -3.0201   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7759   -2.7676    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -0.9514    2.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575    0.2682    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150   -0.7894    3.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7219   -1.9438    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5327   -4.0857    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0328   -4.5532   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8577   -3.2039    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677    0.2772   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    1.3425    1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397   -0.1641    2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8985    0.8100    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2813   -0.9703   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1919    1.7325   -1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7974    0.5095   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9362    3.5780   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0238    5.7914   -2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4514    6.0912   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7635    4.1891   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6573    1.9800   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0455   -2.8554   -2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8778   -1.5480   -3.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397   -2.2700   -3.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
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  1 40  1  0
  1 41  1  0
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  5 43  1  0
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 39 81  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,4E,10E)-7,9-Dimethoxy-N-[(4Z)-5-[(2-methoxy-2-oxoethyl)-C-hydroxycarbonimidoyl]penta-1,4-dien-1-yl]-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienimidate	Generator

Chemical Formula

C₃₁H₄₂N₂O₆

Average Mass

538.6850 Da

Monoisotopic Mass

538.30429 Da

IUPAC Name

methyl 2-[(2Z,5Z)-6-[(2E,4E,6R,8R,9R,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienamido]hexa-2,5-dienamido]acetate

Traditional Name

methyl [(2Z,5Z)-6-[(2E,4E,6R,8R,9R,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienamido]hexa-2,5-dienamido]acetate

CAS Registry Number

Not Available

SMILES

COC(\C=C\C1=CC=CC=C1)C(C)C(OC)C(C)\C=C\C(\C)=C\C(=O)N\C=C/C\C=C/C(=O)NCC(=O)OC

InChI Identifier

InChI=1S/C31H42N2O6/c1-23(21-29(35)32-20-12-8-11-15-28(34)33-22-30(36)38-5)16-17-24(2)31(39-6)25(3)27(37-4)19-18-26-13-9-7-10-14-26/h7,9-21,24-25,27,31H,8,22H2,1-6H3,(H,32,35)(H,33,34)/b15-11-,17-16+,19-18+,20-12-,23-21+

InChI Key

XHTUDGVBJDVOEZ-WKRSYQPHSA-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
Chondromyces crocatus	NPAtlas	7928673

Species Where Detected

Species Name	Source	Reference
Chondromyces crocatus Cm c3	KNApSAcK Database	22123792

Chemical Taxonomy

Classification

Not classified

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	4.48	ALOGPS
logP	4.01	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	13.23	ChemAxon
pKa (Strongest Basic)	-0.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.96 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	158.13 m³·mol⁻¹	ChemAxon
Polarizability	62.52 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA011357

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8500423

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10324960

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Crocacin (NP0022557)

MOL for NP0022557 (Crocacin)

3D MOL for NP0022557 (Crocacin)

3D SDF for NP0022557 (Crocacin)

3D-SDF for NP0022557 (Crocacin)

PDB for NP0022557 (Crocacin)

3D PDB for NP0022557 (Crocacin)

SMILES for NP0022557 (Crocacin)

INCHI for NP0022557 (Crocacin)

Structure for NP0022557 (Crocacin)

3D Structure for NP0022557 (Crocacin)