NP-MRD: Showing NP-Card for Lipoamicoumacin B (NP0010688)

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Record Information

Version

2.0

Created at

2021-01-05 20:07:22 UTC

Updated at

2021-07-15 17:06:48 UTC

NP-MRD ID

NP0010688

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lipoamicoumacin B

Provided By

NPAtlas

Description

(2S)-N-[(2S,3S)-2-[(S)-hydroxy({[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]-C-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl]-2-[(1-hydroxy-10-methyldodecylidene)amino]butanediimidic acid belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Lipoamicoumacin B is found in Bacillus. Based on a literature review very few articles have been published on (2S)-N-[(2S,3S)-2-[(S)-hydroxy({[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]-C-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl]-2-[(1-hydroxy-10-methyldodecylidene)amino]butanediimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121333D          

107109  0  0  0  0            999 V2000
   12.4944    2.2945   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8752    1.0097   -0.0292 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3665    1.0618    0.1603 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7093    1.4961   -1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9190   -0.2508    0.6759 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3725   -0.3363    0.8303 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0832   -1.6717    1.3820 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6818   -2.1281    1.6152 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8428   -2.0220    0.3962 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2749   -0.6627    0.0573 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9529   -0.7196   -1.3882 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1738    0.2974   -2.0456 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7028    0.3637   -1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    1.4791   -1.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -0.8263   -1.4553 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -1.2639   -1.2940 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9078   -2.6835   -0.4741 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5052   -2.3865    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -1.2324    1.5603 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648   -3.1493    1.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525   -0.7227   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949   -1.5974   -0.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767    0.6214   -0.5153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518    0.8149    0.1316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9429    0.5006    1.6575 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1623    1.1364    2.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0213    0.8706    2.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1585    2.4039    1.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640    2.1374    0.1092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9289    2.2175   -0.8412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5533    3.4431   -0.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7942    1.0898   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9704    0.7542   -2.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4878    0.2698   -0.1208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3414   -0.8153   -0.6847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5872   -1.9868    0.1190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4962   -2.8163    0.6720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4749   -3.3940   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9357   -2.3167    1.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6446   -0.0250   -0.8833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9729    0.8292    0.2806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8955    1.8735   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8418    3.1935    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7437    4.1421   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7353    3.7670   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7944    2.4658   -1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7693    2.0412   -2.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8803    1.4957   -1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8452    0.1368   -1.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7397   -0.2011   -2.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7620   -0.7128   -1.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5328    2.3438    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9320    3.2126   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6847    2.3022   -1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3637    0.4854    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0316    0.2943   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1499    1.8787    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9897    2.5714   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0150    0.9021   -1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5931    1.5349   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1898   -1.1151    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2917   -0.4655    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9977   -0.2309   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0075    0.4809    1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6158   -2.4688    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6618   -1.7812    2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7288   -3.2416    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320   -1.6305    2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545   -2.7542    0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4092   -2.4418   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3044   -0.5740    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9479    0.1375    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847   -1.7797   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503   -0.7040   -1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304    0.1672   -3.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093    1.3133   -1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586   -1.6799   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202   -1.6063   -2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -3.1803   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354   -3.2308   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677   -1.2405    2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -0.2724    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3170    1.3926   -0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594   -0.0166   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9253   -0.6057    1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241    0.9899    2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564    2.9474   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3663    2.3751   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8457    3.5123    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5022    0.3163    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0171   -1.0288   -1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2394   -1.6915    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3238   -2.6384   -0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0888   -3.8005    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207   -2.8337   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6426   -4.4395   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -3.4389    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690   -3.1000    2.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5961   -1.5036    2.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -1.9788    1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3858    0.7158   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6100    0.1986    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1442    1.2647    0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0506    3.4721    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6603    5.1753    0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4323    4.5285   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4822    2.6752   -2.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 29 24  1  0  0  0  0
 51 40  1  0  0  0  0
 48 42  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  2 55  1  0  0  0  0
  2 56  1  0  0  0  0
  3 57  1  1  0  0  0
  4 58  1  0  0  0  0
  4 59  1  0  0  0  0
  4 60  1  0  0  0  0
  5 61  1  0  0  0  0
  5 62  1  0  0  0  0
  6 63  1  0  0  0  0
  6 64  1  0  0  0  0
  7 65  1  0  0  0  0
  7 66  1  0  0  0  0
  8 67  1  0  0  0  0
  8 68  1  0  0  0  0
  9 69  1  0  0  0  0
  9 70  1  0  0  0  0
 10 71  1  0  0  0  0
 10 72  1  0  0  0  0
 11 73  1  0  0  0  0
 11 74  1  0  0  0  0
 12 75  1  0  0  0  0
 12 76  1  0  0  0  0
 15 77  1  0  0  0  0
 16 78  1  6  0  0  0
 17 79  1  0  0  0  0
 17 80  1  0  0  0  0
 19 81  1  0  0  0  0
 19 82  1  0  0  0  0
 23 83  1  0  0  0  0
 24 84  1  6  0  0  0
 25 85  1  0  0  0  0
 25 86  1  0  0  0  0
 29 87  1  6  0  0  0
 30 88  1  6  0  0  0
 31 89  1  0  0  0  0
 34 90  1  0  0  0  0
 35 91  1  6  0  0  0
 36 92  1  0  0  0  0
 36 93  1  0  0  0  0
 37 94  1  1  0  0  0
 38 95  1  0  0  0  0
 38 96  1  0  0  0  0
 38 97  1  0  0  0  0
 39 98  1  0  0  0  0
 39 99  1  0  0  0  0
 39100  1  0  0  0  0
 40101  1  6  0  0  0
 41102  1  0  0  0  0
 41103  1  0  0  0  0
 43104  1  0  0  0  0
 44105  1  0  0  0  0
 45106  1  0  0  0  0
 47107  1  0  0  0  0
M  END

     RDKit          3D

107109  0  0  0  0  0  0  0  0999 V2000
   12.4944    2.2945   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8752    1.0097   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3665    1.0618    0.1603 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7093    1.4961   -1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9190   -0.2508    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3725   -0.3363    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0832   -1.6717    1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6818   -2.1281    1.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8428   -2.0220    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749   -0.6627    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9529   -0.7196   -1.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738    0.2974   -2.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028    0.3637   -1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    1.4791   -1.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -0.8263   -1.4553 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -1.2639   -1.2940 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9078   -2.6835   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052   -2.3865    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -1.2324    1.5603 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648   -3.1493    1.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525   -0.7227   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949   -1.5974   -0.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767    0.6214   -0.5153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518    0.8149    0.1316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9429    0.5006    1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623    1.1364    2.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0213    0.8706    2.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1585    2.4039    1.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640    2.1374    0.1092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9289    2.2175   -0.8412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5533    3.4431   -0.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121333D          

107109  0  0  0  0            999 V2000
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  1 52  1  0  0  0  0
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  1 54  1  0  0  0  0
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 47107  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010688

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)O[C@@]([H])(C([H])([H])C2=C([H])C([H])=C1[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(O[H])[C@@]1([H])OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H56N4O10/c1-5-22(4)13-10-8-6-7-9-11-16-30(44)39-26(19-29(38)43)35(47)41-25-20-31(45)51-34(25)33(46)36(48)40-24(17-21(2)3)28-18-23-14-12-15-27(42)32(23)37(49)50-28/h12,14-15,21-22,24-26,28,33-34,42,46H,5-11,13,16-20H2,1-4H3,(H2,38,43)(H,39,44)(H,40,48)(H,41,47)/t22-,24+,25+,26+,28+,33+,34+/m1/s1

> <INCHI_KEY>
VSLDTXFIHLHUIT-AGWJOXFHSA-N

> <FORMULA>
C37H56N4O10

> <MOLECULAR_WEIGHT>
716.873

> <EXACT_MASS>
716.399644019

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
78.23034113140483

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S,3S)-2-[(S)-hydroxy({[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]carbamoyl})methyl]-5-oxooxolan-3-yl]-2-[(10R)-10-methyldodecanamido]butanediamide

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
4.144230750666667

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.850602947031717

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.648034117854522

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5279447829733153

> <JCHEM_POLAR_SURFACE_AREA>
223.44999999999996

> <JCHEM_REFRACTIVITY>
186.03509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2S,3S)-2-[(S)-hydroxy({[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]carbamoyl})methyl]-5-oxooxolan-3-yl]-2-[(10R)-10-methyldodecanamido]succinamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

107109  0  0  0  0  0  0  0  0999 V2000
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   -7.3858    0.7158   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6100    0.1986    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1442    1.2647    0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0506    3.4721    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6603    5.1753    0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4323    4.5285   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4822    2.6752   -2.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 35 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 29 24  1  0
 51 40  1  0
 48 42  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  1
  4 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  6 63  1  0
  6 64  1  0
  7 65  1  0
  7 66  1  0
  8 67  1  0
  8 68  1  0
  9 69  1  0
  9 70  1  0
 10 71  1  0
 10 72  1  0
 11 73  1  0
 11 74  1  0
 12 75  1  0
 12 76  1  0
 15 77  1  0
 16 78  1  6
 17 79  1  0
 17 80  1  0
 19 81  1  0
 19 82  1  0
 23 83  1  0
 24 84  1  6
 25 85  1  0
 25 86  1  0
 29 87  1  6
 30 88  1  6
 31 89  1  0
 34 90  1  0
 35 91  1  6
 36 92  1  0
 36 93  1  0
 37 94  1  1
 38 95  1  0
 38 96  1  0
 38 97  1  0
 39 98  1  0
 39 99  1  0
 39100  1  0
 40101  1  6
 41102  1  0
 41103  1  0
 43104  1  0
 44105  1  0
 45106  1  0
 47107  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      12.494   2.295  -0.414  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.875   1.010  -0.029  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.367   1.062   0.160  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.709   1.496  -1.110  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.919  -0.251   0.676  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.373  -0.336   0.830  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.083  -1.672   1.382  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.682  -2.128   1.615  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.843  -2.022   0.396  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.275  -0.663   0.057  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.953  -0.720  -1.388  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.174   0.297  -2.046  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.703   0.364  -1.707  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.138   1.479  -1.705  0.00  0.00           O+0
HETATM   15  N   UNK     0       2.003  -0.826  -1.455  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.742  -1.264  -1.294  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.908  -2.684  -0.474  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.505  -2.386   0.821  0.00  0.00           C+0
HETATM   19  N   UNK     0       1.139  -1.232   1.560  0.00  0.00           N+0
HETATM   20  O   UNK     0       2.365  -3.149   1.346  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.453  -0.723  -0.604  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.195  -1.597  -0.038  0.00  0.00           O+0
HETATM   23  N   UNK     0      -0.877   0.621  -0.515  0.00  0.00           N+0
HETATM   24  C   UNK     0      -2.152   0.815   0.132  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.943   0.501   1.658  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.162   1.136   2.178  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.021   0.871   2.954  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.159   2.404   1.463  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.764   2.137   0.109  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.929   2.217  -0.841  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.553   3.443  -0.659  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.794   1.090  -1.022  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.970   0.754  -2.291  0.00  0.00           O+0
HETATM   34  N   UNK     0      -5.488   0.270  -0.121  0.00  0.00           N+0
HETATM   35  C   UNK     0      -6.341  -0.815  -0.685  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.587  -1.987   0.119  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.496  -2.816   0.672  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.475  -3.394  -0.210  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.936  -2.317   1.966  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.645  -0.025  -0.883  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.973   0.829   0.281  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.896   1.874  -0.224  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.842   3.193   0.215  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.744   4.142  -0.200  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.735   3.767  -1.091  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.794   2.466  -1.526  0.00  0.00           C+0
HETATM   47  O   UNK     0     -11.769   2.041  -2.416  0.00  0.00           O+0
HETATM   48  C   UNK     0      -9.880   1.496  -1.106  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.845   0.137  -1.699  0.00  0.00           C+0
HETATM   50  O   UNK     0     -10.740  -0.201  -2.488  0.00  0.00           O+0
HETATM   51  O   UNK     0      -8.762  -0.713  -1.318  0.00  0.00           O+0
HETATM   52  H   UNK     0      13.533   2.344   0.030  0.00  0.00           H+0
HETATM   53  H   UNK     0      11.932   3.213  -0.157  0.00  0.00           H+0
HETATM   54  H   UNK     0      12.685   2.302  -1.515  0.00  0.00           H+0
HETATM   55  H   UNK     0      12.364   0.485   0.831  0.00  0.00           H+0
HETATM   56  H   UNK     0      12.032   0.294  -0.889  0.00  0.00           H+0
HETATM   57  H   UNK     0      10.150   1.879   0.925  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.990   2.571  -1.301  0.00  0.00           H+0
HETATM   59  H   UNK     0      10.015   0.902  -1.985  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.593   1.535  -1.008  0.00  0.00           H+0
HETATM   61  H   UNK     0      10.190  -1.115   0.025  0.00  0.00           H+0
HETATM   62  H   UNK     0      10.292  -0.466   1.700  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.998  -0.231  -0.250  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.008   0.481   1.414  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.616  -2.469   0.747  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.662  -1.781   2.366  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.729  -3.242   1.860  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.232  -1.631   2.485  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.955  -2.754   0.469  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.409  -2.442  -0.466  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.304  -0.574   0.666  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.948   0.138   0.303  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.685  -1.780  -1.707  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.050  -0.704  -1.873  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.230   0.167  -3.187  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.609   1.313  -1.888  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.759  -1.680  -1.445  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.320  -1.606  -2.273  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.048  -3.180  -0.472  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.635  -3.231  -1.087  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.368  -1.240   2.311  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.556  -0.272   1.452  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.317   1.393  -0.851  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.859  -0.017  -0.175  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.925  -0.606   1.804  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.024   0.990   2.020  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.056   2.947  -0.154  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.366   2.375  -1.860  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.846   3.512   0.280  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.502   0.316   0.898  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.017  -1.029  -1.722  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.239  -1.692   1.008  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.324  -2.638  -0.464  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.089  -3.801   1.025  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.221  -2.834  -1.131  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.643  -4.439  -0.534  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.471  -3.439   0.336  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.969  -3.100   2.791  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.596  -1.504   2.347  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.897  -1.979   1.890  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.386   0.716  -1.725  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.610   0.199   0.976  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.144   1.265   0.845  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.051   3.472   0.914  0.00  0.00           H+0
HETATM  105  H   UNK     0      -9.660   5.175   0.160  0.00  0.00           H+0
HETATM  106  H   UNK     0     -11.432   4.529  -1.403  0.00  0.00           H+0
HETATM  107  H   UNK     0     -12.482   2.675  -2.773  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3   55   56                                             
CONECT    3    2    4    5   57                                             
CONECT    4    3   58   59   60                                             
CONECT    5    3    6   61   62                                             
CONECT    6    5    7   63   64                                             
CONECT    7    6    8   65   66                                             
CONECT    8    7    9   67   68                                             
CONECT    9    8   10   69   70                                             
CONECT   10    9   11   71   72                                             
CONECT   11   10   12   73   74                                             
CONECT   12   11   13   75   76                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   77                                                  
CONECT   16   15   17   21   78                                             
CONECT   17   16   18   79   80                                             
CONECT   18   17   19   20                                                  
CONECT   19   18   81   82                                                  
CONECT   20   18                                                            
CONECT   21   16   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   83                                                  
CONECT   24   23   25   29   84                                             
CONECT   25   24   26   85   86                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   24   87                                             
CONECT   30   29   31   32   88                                             
CONECT   31   30   89                                                       
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   90                                                  
CONECT   35   34   36   40   91                                             
CONECT   36   35   37   92   93                                             
CONECT   37   36   38   39   94                                             
CONECT   38   37   95   96   97                                             
CONECT   39   37   98   99  100                                             
CONECT   40   35   41   51  101                                             
CONECT   41   40   42  102  103                                             
CONECT   42   41   43   48                                                  
CONECT   43   42   44  104                                                  
CONECT   44   43   45  105                                                  
CONECT   45   44   46  106                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46  107                                                       
CONECT   48   46   49   42                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   40                                                       
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    2                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    6                                                            
CONECT   65    7                                                            
CONECT   66    7                                                            
CONECT   67    8                                                            
CONECT   68    8                                                            
CONECT   69    9                                                            
CONECT   70    9                                                            
CONECT   71   10                                                            
CONECT   72   10                                                            
CONECT   73   11                                                            
CONECT   74   11                                                            
CONECT   75   12                                                            
CONECT   76   12                                                            
CONECT   77   15                                                            
CONECT   78   16                                                            
CONECT   79   17                                                            
CONECT   80   17                                                            
CONECT   81   19                                                            
CONECT   82   19                                                            
CONECT   83   23                                                            
CONECT   84   24                                                            
CONECT   85   25                                                            
CONECT   86   25                                                            
CONECT   87   29                                                            
CONECT   88   30                                                            
CONECT   89   31                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   36                                                            
CONECT   94   37                                                            
CONECT   95   38                                                            
CONECT   96   38                                                            
CONECT   97   38                                                            
CONECT   98   39                                                            
CONECT   99   39                                                            
CONECT  100   39                                                            
CONECT  101   40                                                            
CONECT  102   41                                                            
CONECT  103   41                                                            
CONECT  104   43                                                            
CONECT  105   44                                                            
CONECT  106   45                                                            
CONECT  107   47                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  218    0
END

RDKit          3D

107109  0  0  0  0  0  0  0  0999 V2000
   12.4944    2.2945   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8752    1.0097   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3665    1.0618    0.1603 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7093    1.4961   -1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9190   -0.2508    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3725   -0.3363    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0832   -1.6717    1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6818   -2.1281    1.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8428   -2.0220    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749   -0.6627    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9529   -0.7196   -1.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738    0.2974   -2.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028    0.3637   -1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    1.4791   -1.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -0.8263   -1.4553 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -1.2639   -1.2940 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9078   -2.6835   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052   -2.3865    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -1.2324    1.5603 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648   -3.1493    1.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525   -0.7227   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949   -1.5974   -0.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767    0.6214   -0.5153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518    0.8149    0.1316 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-N-[(2S,3S)-2-[(S)-Hydroxy({[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]-C-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl]-2-[(1-hydroxy-10-methyldodecylidene)amino]butanediimidate	Generator

Chemical Formula

C₃₇H₅₆N₄O₁₀

Average Mass

716.8730 Da

Monoisotopic Mass

716.39964 Da

IUPAC Name

(2S)-N-[(2S,3S)-2-[(S)-hydroxy({[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]carbamoyl})methyl]-5-oxooxolan-3-yl]-2-[(10R)-10-methyldodecanamido]butanediamide

Traditional Name

(2S)-N-[(2S,3S)-2-[(S)-hydroxy({[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]carbamoyl})methyl]-5-oxooxolan-3-yl]-2-[(10R)-10-methyldodecanamido]succinamide

CAS Registry Number

Not Available

SMILES

CCC(C)CCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CC(=O)O[C@@H]1[C@H](O)C(=O)N[C@@H](CC(C)C)[C@@H]1CC2=C(C(O)=CC=C2)C(=O)O1

InChI Identifier

InChI=1S/C37H56N4O10/c1-5-22(4)13-10-8-6-7-9-11-16-30(44)39-26(19-29(38)43)35(47)41-25-20-31(45)51-34(25)33(46)36(48)40-24(17-21(2)3)28-18-23-14-12-15-27(42)32(23)37(49)50-28/h12,14-15,21-22,24-26,28,33-34,42,46H,5-11,13,16-20H2,1-4H3,(H2,38,43)(H,39,44)(H,40,48)(H,41,47)/t22?,24-,25-,26-,28-,33-,34-/m0/s1

InChI Key

VSLDTXFIHLHUIT-AGWJOXFHSA-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
Bacillus	NPAtlas	22412803

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Spongiane diterpenoid
Phenanthrene
Alkyl aryl ether
Cyclohexenone
Pyranone
Pyran
Heteroaromatic compound
Vinylogous ester
Ketone
Cyclic ketone
Secondary alcohol
Lactone
Ether
Oxacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.95	ALOGPS
logP	4.14	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	9.65	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	223.45 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	186.04 m³·mol⁻¹	ChemAxon
Polarizability	78.23 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA013611

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29214737

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101884392

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Lipoamicoumacin B (NP0010688)

MOL for NP0010688 (Lipoamicoumacin B)

3D MOL for NP0010688 (Lipoamicoumacin B)

3D SDF for NP0010688 (Lipoamicoumacin B)

3D-SDF for NP0010688 (Lipoamicoumacin B)

PDB for NP0010688 (Lipoamicoumacin B)

3D PDB for NP0010688 (Lipoamicoumacin B)

SMILES for NP0010688 (Lipoamicoumacin B)

INCHI for NP0010688 (Lipoamicoumacin B)

Structure for NP0010688 (Lipoamicoumacin B)

3D Structure for NP0010688 (Lipoamicoumacin B)