NP-MRD: Showing NP-Card for Nodulapeptin 807a (NP0015878)

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Record Information

Version

2.0

Created at

2021-01-06 01:01:15 UTC

Updated at

2021-07-15 17:21:11 UTC

NP-MRD ID

NP0015878

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nodulapeptin 807a

Provided By

NPAtlas

Description

Nodulapeptin 807a is found in Nodularia spumigena. Based on a literature review very few articles have been published on 3-methyl-2-({[2,5,11,14-tetrahydroxy-3-(hydroxymethyl)-7-methyl-8-oxo-6,9-bis(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)pentanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107123D          

119121  0  0  0  0            999 V2000
   11.2708    0.2578   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2903   -0.8476    0.0185 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8765   -0.4432    0.2076 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6434    0.4832    1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0898   -0.0706   -0.9992 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7480    0.2863   -0.4879 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6474   -0.5368   -0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555   -1.5597   -1.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   -0.1759   -0.2858 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288   -0.9959   -0.5726 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6142   -1.6032    0.6712 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2339   -3.0271    0.3340 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4672   -3.7229    1.4044 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0744   -3.1898    1.6287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5197   -2.6261    0.4583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -3.2469   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -2.8026   -1.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1130   -4.2988   -0.7274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4093   -5.0902    0.5014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1061   -4.3153    1.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771   -3.8864   -1.2867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176   -2.6176   -1.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071   -2.5014   -2.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996   -1.3735   -0.8435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2797   -1.0853   -0.5278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7713   -2.2814    0.2476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1923   -2.1218    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6076   -1.5303    1.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9706   -1.4061    2.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9017   -1.8783    1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5062   -2.4742    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1558   -2.5894   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3131   -0.2374   -1.5410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859   -0.1710   -2.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794    0.8525   -0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916    1.5998   -1.7627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963    1.1051    0.5026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2738    2.3591    0.9293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7712    3.6104    0.2657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5283    4.8130    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367    5.2827    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2965    6.4050    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8745    7.1186    1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478    6.6420    2.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901    5.5062    1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311    0.9864    1.1521 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    1.5728    0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882    2.3828    1.9415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426    1.4976   -0.0644 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1488    2.8370   -0.8227 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5256    3.8970    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569    2.6774   -1.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    0.3681   -0.9188 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723   -0.3609   -1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210   -0.5122   -2.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5591    1.0416   -1.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040    2.1082   -1.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484    0.9830   -2.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0285    0.1761    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8737    0.1025   -1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8565    1.2651   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5737   -1.4826    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2998   -1.5837   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608   -1.4260    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3066    0.1051    2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5949    0.3486    1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8418    1.5405    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9817   -1.0089   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6692    1.1515    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    0.6797    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356   -1.8852   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475   -1.0099    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345   -1.6291    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993   -3.5959    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649   -3.0647   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340   -3.6181    2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115   -4.8179    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971   -3.9629    2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891   -2.3808    2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017   -1.5503    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7146   -5.0675   -1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -5.8967    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726   -5.6626    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194   -4.8738    2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0541   -4.7020   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350   -1.5446    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3374   -0.2045    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8610   -1.0096   -1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6858   -3.1873   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1279   -2.4843    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8674   -1.1531    2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2689   -0.9382    2.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9729   -1.7916    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2671   -2.8388   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8794   -3.0650   -1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452    0.8806   -3.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325   -0.8136   -3.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6731   -0.2653   -3.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809    0.3008    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476    2.4139    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369    2.1626    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666    3.5481   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    3.7662    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0130    4.7816   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1773    6.7711   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4209    7.9924    1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    7.1983    3.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183    5.1931    2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359    0.2761    1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808    1.4722    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148    3.1124   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    3.5037    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6006    4.3474    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163    4.6697   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980    3.6345   -2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282    1.9618   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935    2.2647   -2.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200    0.0047   -1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3731    1.7957   -2.4750 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  2  0  0  0  0
  7  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
 14 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
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 24 25  1  0  0  0  0
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 24 33  1  0  0  0  0
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 37 46  1  0  0  0  0
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  5 56  1  0  0  0  0
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 32 27  1  0  0  0  0
 45 40  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  2 62  1  0  0  0  0
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  3 64  1  1  0  0  0
  4 65  1  0  0  0  0
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  4 67  1  0  0  0  0
  5 68  1  6  0  0  0
  6 69  1  0  0  0  0
  9 70  1  0  0  0  0
 10 71  1  6  0  0  0
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 58119  1  0  0  0  0
M  END

     RDKit          3D

119121  0  0  0  0  0  0  0  0999 V2000
   11.2708    0.2578   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2903   -0.8476    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8765   -0.4432    0.2076 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6434    0.4832    1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0898   -0.0706   -0.9992 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7480    0.2863   -0.4879 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6474   -0.5368   -0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555   -1.5597   -1.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   -0.1759   -0.2858 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288   -0.9959   -0.5726 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6142   -1.6032    0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339   -3.0271    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672   -3.7229    1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -3.1898    1.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197   -2.6261    0.4583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -3.2469   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -2.8026   -1.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1130   -4.2988   -0.7274 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107123D          

119121  0  0  0  0            999 V2000
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    8.3608   -1.4260    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3066    0.1051    2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5949    0.3486    1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8418    1.5405    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9817   -1.0089   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6692    1.1515    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4345   -1.6291    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4115   -4.8179    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2148    3.1124   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    3.5037    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1163    4.6697   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980    3.6345   -2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8935    2.2647   -2.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200    0.0047   -1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3731    1.7957   -2.4750 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
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 58119  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015878

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H61N7O9/c1-6-27(4)35(41(56)57)48-42(58)46-30-19-13-14-24-43-36(51)32(25-50)45-38(53)33(23-21-29-17-11-8-12-18-29)49(5)40(55)31(22-20-28-15-9-7-10-16-28)44-39(54)34(26(2)3)47-37(30)52/h7-12,15-18,26-27,30-35,50H,6,13-14,19-25H2,1-5H3,(H,43,51)(H,44,54)(H,45,53)(H,47,52)(H,56,57)(H2,46,48,58)/t27-,30+,31+,32-,33+,34+,35-/m1/s1

> <INCHI_KEY>
RPTCZWVFLDVHRZ-UHFFFAOYSA-N

> <FORMULA>
C42H61N7O9

> <MOLECULAR_WEIGHT>
807.99

> <EXACT_MASS>
807.453076572

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
87.81267562044903

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-({[(3R,6S,9S,12S,15S)-3-(hydroxymethyl)-7-methyl-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.5393442826666655

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.825633541255991

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8776549153249134

> <JCHEM_PKA_STRONGEST_BASIC>
-2.844385432165007

> <JCHEM_POLAR_SURFACE_AREA>
235.36999999999998

> <JCHEM_REFRACTIVITY>
214.8675000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-({[(3R,6S,9S,12S,15S)-3-(hydroxymethyl)-12-isopropyl-7-methyl-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

119121  0  0  0  0  0  0  0  0999 V2000
   11.2708    0.2578   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2903   -0.8476    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8765   -0.4432    0.2076 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6434    0.4832    1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0898   -0.0706   -0.9992 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7480    0.2863   -0.4879 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6474   -0.5368   -0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555   -1.5597   -1.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   -0.1759   -0.2858 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288   -0.9959   -0.5726 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6142   -1.6032    0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339   -3.0271    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672   -3.7229    1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -3.1898    1.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197   -2.6261    0.4583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -3.2469   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -2.8026   -1.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1130   -4.2988   -0.7274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4093   -5.0902    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1061   -4.3153    1.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771   -3.8864   -1.2867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176   -2.6176   -1.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071   -2.5014   -2.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996   -1.3735   -0.8435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2797   -1.0853   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7713   -2.2814    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1923   -2.1218    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6076   -1.5303    1.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9706   -1.4061    2.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9017   -1.8783    1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5062   -2.4742    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1558   -2.5894   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3131   -0.2374   -1.5410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859   -0.1710   -2.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794    0.8525   -0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916    1.5998   -1.7627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963    1.1051    0.5026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2738    2.3591    0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    3.6104    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283    4.8130    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367    5.2827    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2965    6.4050    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8745    7.1186    1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478    6.6420    2.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901    5.5062    1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311    0.9864    1.1521 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    1.5728    0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882    2.3828    1.9415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426    1.4976   -0.0644 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1488    2.8370   -0.8227 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5256    3.8970    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569    2.6774   -1.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    0.3681   -0.9188 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723   -0.3609   -1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210   -0.5122   -2.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      11.271   0.258  -0.185  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.290  -0.848   0.019  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.877  -0.443   0.208  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.643   0.483   1.386  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.090  -0.071  -0.999  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.748   0.286  -0.488  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.647  -0.537  -0.788  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.755  -1.560  -1.470  0.00  0.00           O+0
HETATM    9  N   UNK     0       4.360  -0.176  -0.286  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.229  -0.996  -0.573  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.614  -1.603   0.671  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.234  -3.027   0.334  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.467  -3.723   1.404  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.074  -3.190   1.629  0.00  0.00           C+0
HETATM   15  N   UNK     0      -0.520  -2.626   0.458  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.119  -3.247  -0.632  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.716  -2.803  -1.782  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.113  -4.299  -0.727  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.409  -5.090   0.501  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.106  -4.315   1.428  0.00  0.00           O+0
HETATM   21  N   UNK     0      -3.377  -3.886  -1.287  0.00  0.00           N+0
HETATM   22  C   UNK     0      -3.818  -2.618  -1.645  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.307  -2.501  -2.824  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.800  -1.373  -0.844  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.280  -1.085  -0.528  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.771  -2.281   0.248  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.192  -2.122   0.612  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.608  -1.530   1.776  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.971  -1.406   2.074  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.902  -1.878   1.196  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.506  -2.474   0.024  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.156  -2.589  -0.255  0.00  0.00           C+0
HETATM   33  N   UNK     0      -3.313  -0.237  -1.541  0.00  0.00           N+0
HETATM   34  C   UNK     0      -3.586  -0.171  -2.980  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.579   0.853  -0.924  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.992   1.600  -1.763  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.496   1.105   0.503  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.274   2.359   0.929  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.771   3.610   0.266  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.528   4.813   0.688  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.637   5.283   0.055  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.297   6.405   0.500  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.875   7.119   1.612  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.748   6.642   2.256  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.090   5.506   1.795  0.00  0.00           C+0
HETATM   46  N   UNK     0      -1.231   0.986   1.152  0.00  0.00           N+0
HETATM   47  C   UNK     0       0.006   1.573   0.983  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.388   2.383   1.942  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.043   1.498  -0.064  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.149   2.837  -0.823  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.526   3.897   0.200  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.257   2.677  -1.834  0.00  0.00           C+0
HETATM   53  N   UNK     0       1.056   0.368  -0.919  0.00  0.00           N+0
HETATM   54  C   UNK     0       2.172  -0.361  -1.386  0.00  0.00           C+0
HETATM   55  O   UNK     0       2.321  -0.512  -2.674  0.00  0.00           O+0
HETATM   56  C   UNK     0       8.559   1.042  -1.800  0.00  0.00           C+0
HETATM   57  O   UNK     0       7.904   2.108  -1.901  0.00  0.00           O+0
HETATM   58  O   UNK     0       9.748   0.983  -2.495  0.00  0.00           O+0
HETATM   59  H   UNK     0      12.028   0.176   0.664  0.00  0.00           H+0
HETATM   60  H   UNK     0      11.874   0.103  -1.099  0.00  0.00           H+0
HETATM   61  H   UNK     0      10.857   1.265  -0.064  0.00  0.00           H+0
HETATM   62  H   UNK     0      10.574  -1.483   0.898  0.00  0.00           H+0
HETATM   63  H   UNK     0      10.300  -1.584  -0.836  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.361  -1.426   0.566  0.00  0.00           H+0
HETATM   65  H   UNK     0       9.307   0.105   2.216  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.595   0.349   1.712  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.842   1.541   1.145  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.982  -1.009  -1.609  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.669   1.151   0.086  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.236   0.680   0.295  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.636  -1.885  -1.139  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.748  -1.010   1.018  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.434  -1.629   1.429  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.199  -3.596   0.211  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.765  -3.065  -0.662  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.034  -3.618   2.352  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.412  -4.818   1.228  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.497  -3.963   2.147  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.189  -2.381   2.417  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.502  -1.550   0.402  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.715  -5.067  -1.470  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.166  -5.897   0.229  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.573  -5.663   0.914  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.119  -4.874   2.270  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.054  -4.702  -1.438  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.335  -1.545   0.147  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.337  -0.205   0.102  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.861  -1.010  -1.468  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.686  -3.187  -0.423  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.128  -2.484   1.131  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.867  -1.153   2.476  0.00  0.00           H+0
HETATM   92  H   UNK     0      -9.269  -0.938   2.994  0.00  0.00           H+0
HETATM   93  H   UNK     0     -10.973  -1.792   1.408  0.00  0.00           H+0
HETATM   94  H   UNK     0     -10.267  -2.839  -0.651  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.879  -3.065  -1.188  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.345   0.881  -3.339  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.933  -0.814  -3.577  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.673  -0.265  -3.206  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.181   0.301   0.948  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.148   2.414   2.030  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.337   2.163   0.737  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.767   3.548  -0.841  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.720   3.766   0.575  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.013   4.782  -0.806  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.177   6.771  -0.010  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.421   7.992   1.927  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.414   7.198   3.127  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.218   5.193   2.349  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.236   0.276   1.984  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.081   1.472   0.428  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.215   3.112  -1.308  0.00  0.00           H+0
HETATM  112  H   UNK     0       2.202   3.504   0.971  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.601   4.347   0.561  0.00  0.00           H+0
HETATM  114  H   UNK     0       2.116   4.670  -0.359  0.00  0.00           H+0
HETATM  115  H   UNK     0       2.798   3.635  -2.015  0.00  0.00           H+0
HETATM  116  H   UNK     0       3.028   1.962  -1.485  0.00  0.00           H+0
HETATM  117  H   UNK     0       1.894   2.265  -2.808  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.120   0.005  -1.291  0.00  0.00           H+0
HETATM  119  H   UNK     0      10.373   1.796  -2.475  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3   62   63                                             
CONECT    3    2    4    5   64                                             
CONECT    4    3   65   66   67                                             
CONECT    5    3    6   56   68                                             
CONECT    6    5    7   69                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   70                                                  
CONECT   10    9   11   54   71                                             
CONECT   11   10   12   72   73                                             
CONECT   12   11   13   74   75                                             
CONECT   13   12   14   76   77                                             
CONECT   14   13   15   78   79                                             
CONECT   15   14   16   80                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   21   81                                             
CONECT   19   18   20   82   83                                             
CONECT   20   19   84                                                       
CONECT   21   18   22   85                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   33   86                                             
CONECT   25   24   26   87   88                                             
CONECT   26   25   27   89   90                                             
CONECT   27   26   28   32                                                  
CONECT   28   27   29   91                                                  
CONECT   29   28   30   92                                                  
CONECT   30   29   31   93                                                  
CONECT   31   30   32   94                                                  
CONECT   32   31   27   95                                                  
CONECT   33   24   34   35                                                  
CONECT   34   33   96   97   98                                             
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   46   99                                             
CONECT   38   37   39  100  101                                             
CONECT   39   38   40  102  103                                             
CONECT   40   39   41   45                                                  
CONECT   41   40   42  104                                                  
CONECT   42   41   43  105                                                  
CONECT   43   42   44  106                                                  
CONECT   44   43   45  107                                                  
CONECT   45   44   40  108                                                  
CONECT   46   37   47  109                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   53  110                                             
CONECT   50   49   51   52  111                                             
CONECT   51   50  112  113  114                                             
CONECT   52   50  115  116  117                                             
CONECT   53   49   54  118                                                  
CONECT   54   53   55   10                                                  
CONECT   55   54                                                            
CONECT   56    5   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56  119                                                       
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    2                                                            
CONECT   63    2                                                            
CONECT   64    3                                                            
CONECT   65    4                                                            
CONECT   66    4                                                            
CONECT   67    4                                                            
CONECT   68    5                                                            
CONECT   69    6                                                            
CONECT   70    9                                                            
CONECT   71   10                                                            
CONECT   72   11                                                            
CONECT   73   11                                                            
CONECT   74   12                                                            
CONECT   75   12                                                            
CONECT   76   13                                                            
CONECT   77   13                                                            
CONECT   78   14                                                            
CONECT   79   14                                                            
CONECT   80   15                                                            
CONECT   81   18                                                            
CONECT   82   19                                                            
CONECT   83   19                                                            
CONECT   84   20                                                            
CONECT   85   21                                                            
CONECT   86   24                                                            
CONECT   87   25                                                            
CONECT   88   25                                                            
CONECT   89   26                                                            
CONECT   90   26                                                            
CONECT   91   28                                                            
CONECT   92   29                                                            
CONECT   93   30                                                            
CONECT   94   31                                                            
CONECT   95   32                                                            
CONECT   96   34                                                            
CONECT   97   34                                                            
CONECT   98   34                                                            
CONECT   99   37                                                            
CONECT  100   38                                                            
CONECT  101   38                                                            
CONECT  102   39                                                            
CONECT  103   39                                                            
CONECT  104   41                                                            
CONECT  105   42                                                            
CONECT  106   43                                                            
CONECT  107   44                                                            
CONECT  108   45                                                            
CONECT  109   46                                                            
CONECT  110   49                                                            
CONECT  111   50                                                            
CONECT  112   51                                                            
CONECT  113   51                                                            
CONECT  114   51                                                            
CONECT  115   52                                                            
CONECT  116   52                                                            
CONECT  117   52                                                            
CONECT  118   53                                                            
CONECT  119   58                                                            
MASTER        0    0    0    0    0    0    0    0  119    0  242    0
END

RDKit          3D

119121  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-Methyl-2-({[2,5,11,14-tetrahydroxy-3-(hydroxymethyl)-7-methyl-8-oxo-6,9-bis(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)pentanoate	Generator

Chemical Formula

C₄₂H₆₁N₇O₉

Average Mass

807.9900 Da

Monoisotopic Mass

807.45308 Da

IUPAC Name

(2R,3R)-2-({[(3R,6S,9S,12S,15S)-3-(hydroxymethyl)-7-methyl-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid

Traditional Name

(2R,3R)-2-({[(3R,6S,9S,12S,15S)-3-(hydroxymethyl)-12-isopropyl-7-methyl-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(NC(=O)NC1CCCCNC(=O)C(CO)NC(=O)C(CCC2=CC=CC=C2)N(C)C(=O)C(CCC2=CC=CC=C2)NC(=O)C(NC1=O)C(C)C)C(O)=O

InChI Identifier

InChI=1S/C42H61N7O9/c1-6-27(4)35(41(56)57)48-42(58)46-30-19-13-14-24-43-36(51)32(25-50)45-38(53)33(23-21-29-17-11-8-12-18-29)49(5)40(55)31(22-20-28-15-9-7-10-16-28)44-39(54)34(26(2)3)47-37(30)52/h7-12,15-18,26-27,30-35,50H,6,13-14,19-25H2,1-5H3,(H,43,51)(H,44,54)(H,45,53)(H,47,52)(H,56,57)(H2,46,48,58)

InChI Key

RPTCZWVFLDVHRZ-UHFFFAOYSA-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
Nodularia spumigena	NPAtlas	27834904

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	2.1	ALOGPS
logP	2.54	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.88	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	235.37 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	214.87 m³·mol⁻¹	ChemAxon
Polarizability	87.81 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

NPA027464

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146683780

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Nodulapeptin 807a (NP0015878)

MOL for NP0015878 (Nodulapeptin 807a)

3D MOL for NP0015878 (Nodulapeptin 807a)

3D SDF for NP0015878 (Nodulapeptin 807a)

3D-SDF for NP0015878 (Nodulapeptin 807a)

PDB for NP0015878 (Nodulapeptin 807a)

3D PDB for NP0015878 (Nodulapeptin 807a)

SMILES for NP0015878 (Nodulapeptin 807a)

INCHI for NP0015878 (Nodulapeptin 807a)

Structure for NP0015878 (Nodulapeptin 807a)

3D Structure for NP0015878 (Nodulapeptin 807a)