NP-MRD: Showing NP-Card for Gageopeptide D (NP0012861)

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Record Information

Version

2.0

Created at

2021-01-05 22:24:43 UTC

Updated at

2021-07-15 17:12:56 UTC

NP-MRD ID

NP0012861

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gageopeptide D

Provided By

NPAtlas

Description

Gageopeptide D is found in Bacillus. Gageopeptide D was first documented in 2020 (PMID: 32425899). Based on a literature review very few articles have been published on Gageopeptide D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012122003D          

121120  0  0  0  0            999 V2000
   10.8656    2.4418   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9109    1.4967    0.0605 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8378    0.1116   -0.4593 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9866    0.2210   -1.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6270   -0.6847   -0.2224 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1886   -0.9823    1.1490 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1967   -1.7321    1.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4612    0.1046    1.8942 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1924    0.4822    1.1381 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4978    1.5654    1.9587 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2365    2.0240    1.2740 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2336    0.9311    1.0397 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7433    0.2533    2.2834 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1105    1.1654    3.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294   -0.7917    1.9098 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5657   -0.1224    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    1.1087    1.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6676   -0.8368    0.4373 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406   -0.1219   -0.1827 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0417    0.2302   -1.5594 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1773    0.9612   -2.4820 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0189    1.1751   -3.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925    0.3160   -2.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767   -0.8844   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557   -2.1342   -0.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453   -0.3016    0.1898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382   -1.0720    0.2745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6388   -1.3107    1.6484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7334   -2.0241    2.5960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5330   -1.2659    2.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -0.0274    2.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742   -1.9773    3.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2172   -0.5744   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9739    0.4687   -1.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4554   -1.2074   -0.7764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4788   -0.6385   -1.7052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6598   -1.6765   -2.7661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6234   -1.3595   -3.8372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6185   -2.5628   -4.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0442   -1.1546   -3.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6886   -0.5356   -0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9291   -1.4922   -0.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5463    0.5820   -0.9395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7213    0.5864   -0.0412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3526    1.4003    1.1966 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5105    1.4069    2.1493 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1687    2.2187    3.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8589   -0.0130    2.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8529    1.1141   -0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7034    1.5700   -1.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1245    1.1216   -0.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1008    2.0031   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3175    2.8578    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2876    3.3457   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1084    1.5853    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8902    1.9108   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7618   -0.4280   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9243    0.7074   -2.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1137    0.8007   -2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8628   -0.8007   -2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7611   -0.2458   -0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7898   -1.6660   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3552   -1.7749    1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2312   -1.3641    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9585   -1.5617    3.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1853   -2.8202    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0060    1.0285    2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1366   -0.3253    2.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3795    0.9109    0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5341   -0.3988    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1865    2.4390    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3592    1.2467    2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    2.3915    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667    2.8087    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6552    0.1179    0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786    1.3258    0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5751   -0.2233    2.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751    1.9450    3.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035   -1.3195    2.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573   -1.5898    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -1.8373    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512    0.8411    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803   -0.7507   -2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057    0.7917   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226    1.9971   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    0.1676   -4.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806    1.7770   -3.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940    1.6237   -4.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151    0.0701   -4.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282    1.0791   -2.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485   -0.6313   -2.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631    0.7434    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790   -2.1082   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644   -0.3756    2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5972   -1.9265    1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742   -2.2667    3.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3713   -2.9986    2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104   -2.8973    3.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6664   -2.0717   -0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1123    0.2935   -2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9722   -2.6407   -2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6550   -1.8441   -3.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3261   -0.4459   -4.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5627   -2.4553   -5.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7194   -2.5547   -5.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7506   -3.4691   -4.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3076   -1.6104   -2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3677   -0.0931   -3.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7035   -1.6997   -4.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4174    1.3798   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8425   -0.4440    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4539    0.9839    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1494    2.4582    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4164    1.8913    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0720    2.6886    3.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7700    1.5109    4.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4602    3.0227    3.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7057   -0.4215    1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9758   -0.6531    2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0533   -0.0107    3.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6326    0.2419   -0.2096 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
  6  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  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 41 43  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
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 49 51  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  6  0  0  0
  7 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
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 11 73  1  0  0  0  0
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 48119  1  0  0  0  0
 48120  1  0  0  0  0
 51121  1  0  0  0  0
M  END

     RDKit          3D

121120  0  0  0  0  0  0  0  0999 V2000
   10.8656    2.4418   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9109    1.4967    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8378    0.1116   -0.4593 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9866    0.2210   -1.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6270   -0.6847   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1886   -0.9823    1.1490 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1967   -1.7321    1.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4612    0.1046    1.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1924    0.4822    1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4978    1.5654    1.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2365    2.0240    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2336    0.9311    1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433    0.2533    2.2834 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1105    1.1654    3.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294   -0.7917    1.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657   -0.1224    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    1.1087    1.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6676   -0.8368    0.4373 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406   -0.1219   -0.1827 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012122003D          

121120  0  0  0  0            999 V2000
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    9.3552   -1.7749    1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2312   -1.3641    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9585   -1.5617    3.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1853   -2.8202    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0060    1.0285    2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1366   -0.3253    2.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3795    0.9109    0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5341   -0.3988    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1865    2.4390    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3592    1.2467    2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    2.3915    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667    2.8087    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6552    0.1179    0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786    1.3258    0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5751   -0.2233    2.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751    1.9450    3.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035   -1.3195    2.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573   -1.5898    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -1.8373    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512    0.8411    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803   -0.7507   -2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057    0.7917   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226    1.9971   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    0.1676   -4.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806    1.7770   -3.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940    1.6237   -4.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151    0.0701   -4.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282    1.0791   -2.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485   -0.6313   -2.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631    0.7434    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790   -2.1082   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644   -0.3756    2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5972   -1.9265    1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3713   -2.9986    2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104   -2.8973    3.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8425   -0.4440    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4539    0.9839    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1494    2.4582    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4164    1.8913    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0720    2.6886    3.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7700    1.5109    4.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4602    3.0227    3.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7057   -0.4215    1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9758   -0.6531    2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0533   -0.0107    3.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6326    0.2419   -0.2096 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
  6  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
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 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 30 32  1  0  0  0  0
 27 33  1  0  0  0  0
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 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
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 36 41  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
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 44 49  1  0  0  0  0
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  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
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  8 67  1  0  0  0  0
  8 68  1  0  0  0  0
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  9 70  1  0  0  0  0
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 26 92  1  0  0  0  0
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 48118  1  0  0  0  0
 48119  1  0  0  0  0
 48120  1  0  0  0  0
 51121  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012861

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H70N4O9/c1-10-26(8)21-27(9)14-12-11-13-15-28(43)22-33(44)39-30(18-23(2)3)36(48)40-29(16-17-34(45)46)35(47)41-31(19-24(4)5)37(49)42-32(38(50)51)20-25(6)7/h23-32,43H,10-22H2,1-9H3,(H,39,44)(H,40,48)(H,41,47)(H,42,49)(H,45,46)(H,50,51)/t26-,27-,28+,29-,30-,31-,32-/m0/s1

> <INCHI_KEY>
UZGWGZSRLAITPB-SMSJGLPFSA-N

> <FORMULA>
C38H70N4O9

> <MOLECULAR_WEIGHT>
726.997

> <EXACT_MASS>
726.51427985

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
83.43174095610266

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-[(2S)-4-carboxy-2-[(2S)-2-[(3R,9S,11S)-3-hydroxy-9,11-dimethyltridecanamido]-4-methylpentanamido]butanamido]-4-methylpentanamido]-4-methylpentanoic acid

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
5.529207682999997

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.28999414679448

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.665368735875932

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7821961287102015

> <JCHEM_POLAR_SURFACE_AREA>
211.23

> <JCHEM_REFRACTIVITY>
194.8941000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-[(2S)-4-carboxy-2-[(2S)-2-[(3R,9S,11S)-3-hydroxy-9,11-dimethyltridecanamido]-4-methylpentanamido]butanamido]-4-methylpentanamido]-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

121120  0  0  0  0  0  0  0  0999 V2000
   10.8656    2.4418   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9109    1.4967    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8378    0.1116   -0.4593 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9866    0.2210   -1.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6270   -0.6847   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1886   -0.9823    1.1490 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1967   -1.7321    1.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4612    0.1046    1.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1924    0.4822    1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4978    1.5654    1.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2365    2.0240    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2336    0.9311    1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433    0.2533    2.2834 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1105    1.1654    3.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294   -0.7917    1.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657   -0.1224    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    1.1087    1.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6676   -0.8368    0.4373 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406   -0.1219   -0.1827 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0417    0.2302   -1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773    0.9612   -2.4820 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0189    1.1751   -3.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925    0.3160   -2.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767   -0.8844   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557   -2.1342   -0.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453   -0.3016    0.1898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382   -1.0720    0.2745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6388   -1.3107    1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7334   -2.0241    2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330   -1.2659    2.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -0.0274    2.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742   -1.9773    3.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2172   -0.5744   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9739    0.4687   -1.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4554   -1.2074   -0.7764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4788   -0.6385   -1.7052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6598   -1.6765   -2.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6234   -1.3595   -3.8372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6185   -2.5628   -4.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0442   -1.1546   -3.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6886   -0.5356   -0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9291   -1.4922   -0.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5463    0.5820   -0.9395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7213    0.5864   -0.0412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3526    1.4003    1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5105    1.4069    2.1493 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1687    2.2187    3.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8589   -0.0130    2.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8529    1.1141   -0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7034    1.5700   -1.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1245    1.1216   -0.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1008    2.0031   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3175    2.8578    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2876    3.3457   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1084    1.5853    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7618   -0.4280   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      10.866   2.442  -0.431  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.911   1.497   0.061  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.838   0.112  -0.459  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.987   0.221  -1.994  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.627  -0.685  -0.222  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.189  -0.982   1.149  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.197  -1.732   1.986  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.461   0.105   1.894  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.192   0.482   1.138  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.498   1.565   1.959  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.237   2.024   1.274  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.234   0.931   1.040  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.743   0.253   2.283  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.111   1.165   3.148  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.729  -0.792   1.910  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.566  -0.122   1.249  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.395   1.109   1.427  0.00  0.00           O+0
HETATM   18  N   UNK     0       1.668  -0.837   0.437  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.541  -0.122  -0.183  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.042   0.230  -1.559  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.177   0.961  -2.482  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.019   1.175  -3.772  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.093   0.316  -2.919  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.677  -0.884  -0.099  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.656  -2.134  -0.278  0.00  0.00           O+0
HETATM   26  N   UNK     0      -1.945  -0.302   0.190  0.00  0.00           N+0
HETATM   27  C   UNK     0      -3.138  -1.072   0.275  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.639  -1.311   1.648  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.733  -2.024   2.596  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.533  -1.266   2.983  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.428  -0.027   2.798  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.474  -1.977   3.581  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.217  -0.574  -0.630  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.974   0.469  -1.283  0.00  0.00           O+0
HETATM   35  N   UNK     0      -5.455  -1.207  -0.776  0.00  0.00           N+0
HETATM   36  C   UNK     0      -6.479  -0.639  -1.705  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.660  -1.677  -2.766  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.623  -1.359  -3.837  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.619  -2.563  -4.806  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.044  -1.155  -3.422  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.689  -0.536  -0.868  0.00  0.00           C+0
HETATM   42  O   UNK     0      -7.929  -1.492  -0.070  0.00  0.00           O+0
HETATM   43  N   UNK     0      -8.546   0.582  -0.940  0.00  0.00           N+0
HETATM   44  C   UNK     0      -9.721   0.586  -0.041  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.353   1.400   1.197  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.511   1.407   2.149  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.169   2.219   3.405  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.859  -0.013   2.529  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.853   1.114  -0.784  0.00  0.00           C+0
HETATM   50  O   UNK     0     -10.703   1.570  -1.947  0.00  0.00           O+0
HETATM   51  O   UNK     0     -12.124   1.122  -0.220  0.00  0.00           O+0
HETATM   52  H   UNK     0      10.101   2.003  -1.083  0.00  0.00           H+0
HETATM   53  H   UNK     0      10.318   2.858   0.465  0.00  0.00           H+0
HETATM   54  H   UNK     0      11.288   3.346  -0.960  0.00  0.00           H+0
HETATM   55  H   UNK     0      12.108   1.585   1.163  0.00  0.00           H+0
HETATM   56  H   UNK     0      12.890   1.911  -0.365  0.00  0.00           H+0
HETATM   57  H   UNK     0      12.762  -0.428  -0.158  0.00  0.00           H+0
HETATM   58  H   UNK     0      12.924   0.707  -2.276  0.00  0.00           H+0
HETATM   59  H   UNK     0      11.114   0.801  -2.356  0.00  0.00           H+0
HETATM   60  H   UNK     0      11.863  -0.801  -2.417  0.00  0.00           H+0
HETATM   61  H   UNK     0       9.761  -0.246  -0.773  0.00  0.00           H+0
HETATM   62  H   UNK     0      10.790  -1.666  -0.772  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.355  -1.775   1.021  0.00  0.00           H+0
HETATM   64  H   UNK     0      12.231  -1.364   1.841  0.00  0.00           H+0
HETATM   65  H   UNK     0      10.959  -1.562   3.064  0.00  0.00           H+0
HETATM   66  H   UNK     0      11.185  -2.820   1.788  0.00  0.00           H+0
HETATM   67  H   UNK     0      10.006   1.028   2.049  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.137  -0.325   2.876  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.380   0.911   0.150  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.534  -0.399   0.989  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.187   2.439   1.978  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.359   1.247   2.990  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.545   2.392   0.265  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.767   2.809   1.865  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.655   0.118   0.392  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.379   1.326   0.472  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.575  -0.223   2.857  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.675   1.945   3.350  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.404  -1.319   2.836  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.157  -1.590   1.257  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.763  -1.837   0.257  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.451   0.841   0.354  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.380  -0.751  -2.015  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.006   0.792  -1.444  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.023   1.997  -2.096  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.405   0.168  -4.032  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.881   1.777  -3.461  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.394   1.624  -4.554  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.015   0.070  -4.026  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.928   1.079  -2.919  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.349  -0.631  -2.455  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.963   0.743   0.322  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.879  -2.108  -0.133  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.964  -0.376   2.169  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.597  -1.927   1.633  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.274  -2.267   3.563  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.371  -2.999   2.172  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.610  -2.897   3.954  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.666  -2.072  -0.240  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.112   0.294  -2.130  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.972  -2.641  -2.301  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.655  -1.844  -3.263  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.326  -0.446  -4.423  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.563  -2.455  -5.400  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.719  -2.555  -5.427  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.751  -3.469  -4.183  0.00  0.00           H+0
HETATM  107  H   UNK     0      -9.308  -1.610  -2.451  0.00  0.00           H+0
HETATM  108  H   UNK     0      -9.368  -0.093  -3.533  0.00  0.00           H+0
HETATM  109  H   UNK     0      -9.704  -1.700  -4.164  0.00  0.00           H+0
HETATM  110  H   UNK     0      -8.417   1.380  -1.559  0.00  0.00           H+0
HETATM  111  H   UNK     0      -9.842  -0.444   0.323  0.00  0.00           H+0
HETATM  112  H   UNK     0      -8.454   0.984   1.660  0.00  0.00           H+0
HETATM  113  H   UNK     0      -9.149   2.458   0.854  0.00  0.00           H+0
HETATM  114  H   UNK     0     -11.416   1.891   1.751  0.00  0.00           H+0
HETATM  115  H   UNK     0     -11.072   2.689   3.846  0.00  0.00           H+0
HETATM  116  H   UNK     0      -9.770   1.511   4.162  0.00  0.00           H+0
HETATM  117  H   UNK     0      -9.460   3.023   3.142  0.00  0.00           H+0
HETATM  118  H   UNK     0     -11.706  -0.422   1.970  0.00  0.00           H+0
HETATM  119  H   UNK     0      -9.976  -0.653   2.338  0.00  0.00           H+0
HETATM  120  H   UNK     0     -11.053  -0.011   3.628  0.00  0.00           H+0
HETATM  121  H   UNK     0     -12.633   0.242  -0.210  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    8   63                                             
CONECT    7    6   64   65   66                                             
CONECT    8    6    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   77                                             
CONECT   14   13   78                                                       
CONECT   15   13   16   79   80                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   81                                                  
CONECT   19   18   20   24   82                                             
CONECT   20   19   21   83   84                                             
CONECT   21   20   22   23   85                                             
CONECT   22   21   86   87   88                                             
CONECT   23   21   89   90   91                                             
CONECT   24   19   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   92                                                  
CONECT   27   26   28   33   93                                             
CONECT   28   27   29   94   95                                             
CONECT   29   28   30   96   97                                             
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   98                                                       
CONECT   33   27   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   99                                                  
CONECT   36   35   37   41  100                                             
CONECT   37   36   38  101  102                                             
CONECT   38   37   39   40  103                                             
CONECT   39   38  104  105  106                                             
CONECT   40   38  107  108  109                                             
CONECT   41   36   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44  110                                                  
CONECT   44   43   45   49  111                                             
CONECT   45   44   46  112  113                                             
CONECT   46   45   47   48  114                                             
CONECT   47   46  115  116  117                                             
CONECT   48   46  118  119  120                                             
CONECT   49   44   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49  121                                                       
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    7                                                            
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   13                                                            
CONECT   78   14                                                            
CONECT   79   15                                                            
CONECT   80   15                                                            
CONECT   81   18                                                            
CONECT   82   19                                                            
CONECT   83   20                                                            
CONECT   84   20                                                            
CONECT   85   21                                                            
CONECT   86   22                                                            
CONECT   87   22                                                            
CONECT   88   22                                                            
CONECT   89   23                                                            
CONECT   90   23                                                            
CONECT   91   23                                                            
CONECT   92   26                                                            
CONECT   93   27                                                            
CONECT   94   28                                                            
CONECT   95   28                                                            
CONECT   96   29                                                            
CONECT   97   29                                                            
CONECT   98   32                                                            
CONECT   99   35                                                            
CONECT  100   36                                                            
CONECT  101   37                                                            
CONECT  102   37                                                            
CONECT  103   38                                                            
CONECT  104   39                                                            
CONECT  105   39                                                            
CONECT  106   39                                                            
CONECT  107   40                                                            
CONECT  108   40                                                            
CONECT  109   40                                                            
CONECT  110   43                                                            
CONECT  111   44                                                            
CONECT  112   45                                                            
CONECT  113   45                                                            
CONECT  114   46                                                            
CONECT  115   47                                                            
CONECT  116   47                                                            
CONECT  117   47                                                            
CONECT  118   48                                                            
CONECT  119   48                                                            
CONECT  120   48                                                            
CONECT  121   51                                                            
MASTER        0    0    0    0    0    0    0    0  121    0  240    0
END

RDKit          3D

121120  0  0  0  0  0  0  0  0999 V2000
   10.8656    2.4418   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9109    1.4967    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8378    0.1116   -0.4593 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9866    0.2210   -1.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6270   -0.6847   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1886   -0.9823    1.1490 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1967   -1.7321    1.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4612    0.1046    1.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1924    0.4822    1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4978    1.5654    1.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2365    2.0240    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2336    0.9311    1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433    0.2533    2.2834 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1105    1.1654    3.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294   -0.7917    1.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657   -0.1224    1.2492 C   0  0  0  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)-2-{[(2S)-2-{[(2S)-4-carboxy-2-{[(2S)-2-{[(3R)-1,3-dihydroxy-9,11-dimethyltridecylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxybutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-4-methylpentanoate	Generator

Chemical Formula

C₃₈H₇₀N₄O₉

Average Mass

726.9970 Da

Monoisotopic Mass

726.51428 Da

IUPAC Name

(2S)-2-[(2S)-2-[(2S)-4-carboxy-2-[(2S)-2-[(3R,9S,11S)-3-hydroxy-9,11-dimethyltridecanamido]-4-methylpentanamido]butanamido]-4-methylpentanamido]-4-methylpentanoic acid

Traditional Name

(2S)-2-[(2S)-2-[(2S)-4-carboxy-2-[(2S)-2-[(3R,9S,11S)-3-hydroxy-9,11-dimethyltridecanamido]-4-methylpentanamido]butanamido]-4-methylpentanamido]-4-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)CC(C)CCCCC[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O

InChI Identifier

InChI=1S/C38H70N4O9/c1-10-26(8)21-27(9)14-12-11-13-15-28(43)22-33(44)39-30(18-23(2)3)36(48)40-29(16-17-34(45)46)35(47)41-31(19-24(4)5)37(49)42-32(38(50)51)20-25(6)7/h23-32,43H,10-22H2,1-9H3,(H,39,44)(H,40,48)(H,41,47)(H,42,49)(H,45,46)(H,50,51)/t26?,27?,28-,29+,30+,31+,32+/m1/s1

InChI Key

UZGWGZSRLAITPB-SMSJGLPFSA-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	24857413

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	3.44	ALOGPS
logP	5.53	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	211.23 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	194.89 m³·mol⁻¹	ChemAxon
Polarizability	83.43 Å³	ChemAxon
Number of Rings	0	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

NPA018040

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

32674695

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588117

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chakraborty M, Mahmud NU, Gupta DR, Tareq FS, Shin HJ, Islam T: Inhibitory Effects of Linear Lipopeptides From a Marine Bacillus subtilis on the Wheat Blast Fungus Magnaporthe oryzae Triticum. Front Microbiol. 2020 Apr 30;11:665. doi: 10.3389/fmicb.2020.00665. eCollection 2020. [PubMed:32425899 ]

Showing NP-Card for Gageopeptide D (NP0012861)

MOL for NP0012861 (Gageopeptide D)

3D MOL for NP0012861 (Gageopeptide D)

3D SDF for NP0012861 (Gageopeptide D)

3D-SDF for NP0012861 (Gageopeptide D)

PDB for NP0012861 (Gageopeptide D)

3D PDB for NP0012861 (Gageopeptide D)

SMILES for NP0012861 (Gageopeptide D)

INCHI for NP0012861 (Gageopeptide D)

Structure for NP0012861 (Gageopeptide D)

3D Structure for NP0012861 (Gageopeptide D)