NP-MRD: Showing NP-Card for 3-[23-dodecyl-3,6,9,12,15,18,21,25-octahydroxy-8,14-bis(c-hydroxycarbonimidoylmethyl)-20-(1-hydroxyethyl)-2,17-bis(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1(25),3,6,9,12,15,18,21-octaen-5-yl]propanimidic acid (NP0219252)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 20:11:09 UTC

Updated at

2022-09-05 20:11:09 UTC

NP-MRD ID

NP0219252

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[23-dodecyl-3,6,9,12,15,18,21,25-octahydroxy-8,14-bis(c-hydroxycarbonimidoylmethyl)-20-(1-hydroxyethyl)-2,17-bis(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1(25),3,6,9,12,15,18,21-octaen-5-yl]propanimidic acid

Description

3-{23-Dodecyl-3,6,9,12,15,18,21,25-octahydroxy-8,14-bis[(C-hydroxycarbonimidoyl)methyl]-20-(1-hydroxyethyl)-2,17-bis(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1(25),3,6,9,12,15,18,21-octaen-5-yl}propanimidic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on 3-{23-dodecyl-3,6,9,12,15,18,21,25-octahydroxy-8,14-bis[(C-hydroxycarbonimidoyl)methyl]-20-(1-hydroxyethyl)-2,17-bis(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1(25),3,6,9,12,15,18,21-octaen-5-yl}propanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052222112D          

 73 74  0  0  0  0            999 V2000
   -7.8822    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1677    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4532    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7387    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0243    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3098    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4519    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618    1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    2.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601    2.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968    1.9643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    2.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404    3.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837    3.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089    1.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498    2.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134    2.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021    3.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385    3.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271    4.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    4.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635    4.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    2.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543    3.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5293    2.5589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1815    3.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702    3.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7225    4.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6112    5.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4861    4.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    2.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5974    3.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0565    1.9343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201    1.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4723    2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2359    1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8882    2.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6518    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7631    1.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5267    0.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1109    0.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3473    0.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9314    0.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6950    0.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    0.2994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5155    0.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6269   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3905   -0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0427   -0.0129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5018   -1.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746   -0.7109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997    0.4189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474   -0.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587   -0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3223   -1.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    0.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725    1.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315   -0.2791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679    0.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270   -1.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -1.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156   -0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -1.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520   -0.1596    0.0000 N   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  4  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
 21 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  4  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  4  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 43 49  1  0  0  0  0
 41 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 52 53  1  4  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 53 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 60 61  1  4  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
 66 67  1  4  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 67 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  2  0  0  0  0
 73 13  1  4  0  0  0
M  END

     RDKit          3D

148149  0  0  0  0  0  0  0  0999 V2000
   -4.0355    8.2443    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4341    8.8170    0.1459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277    8.3502   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6914    9.2383   -1.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385    6.9243   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9934    6.2293    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352    4.7224    0.6393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3637    4.5367    1.1504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609    4.0815    1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391    4.3757    2.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332    3.2157    0.0650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2081    3.4478   -1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004    2.7519   -2.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655    1.9056    0.5383 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446    0.8387    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589   -0.2805    1.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    0.5887   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857   -0.2101    0.1187 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9466    0.8139    0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884    0.1794    1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1332   -0.4339    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7396    0.6226   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8004   -0.0039   -0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8926   -0.6613   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5814    0.2849    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2793    1.4287    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3718    0.9699   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4234    0.1706    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4963   -0.2752   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5088   -1.0622   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675   -1.2863    0.9146 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035   -2.3613    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -3.1847    2.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5698   -2.9753   -0.2005 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4204   -4.1116   -0.7306 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5986   -5.2484    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122   -3.5363   -0.8803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450   -3.1921    0.0352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855   -3.4866    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -2.9803    1.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019   -4.4289   -0.8460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7026   -5.7925   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -6.2172    0.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829   -3.9266   -1.3546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388   -3.6523   -1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203   -3.0716   -2.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8109   -3.8498   -0.0529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7228   -5.0515   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8531   -4.8392   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8553   -3.9464   -0.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9769   -5.4606   -2.2557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2814   -6.1529   -2.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3436   -2.7191    0.4845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8052   -1.7320    0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0971   -1.4845    2.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1525   -0.5361    0.0381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4852    0.0676    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6411   -0.8594    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1933   -1.5844    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2784   -2.4311    1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8514   -2.5862   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9310   -3.4268   -0.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3056   -1.8630   -1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2354   -1.0260   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0601    0.3029    0.1142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5035    1.3424    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    1.5304    0.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    2.6499    0.5580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6147    3.2150   -0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5230    4.3608   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7369    4.3433   -0.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2065    5.4608   -1.2907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3050    5.5542   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5161    3.4615    1.4437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6222    4.2409    1.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3671    4.8282    2.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114    9.0829   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144    6.8727   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    6.4928   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493    6.6193    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0422    6.2643    0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007    4.2845   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    3.6557    2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255    3.5613   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511    3.1048   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569    4.5188   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.2745   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -0.6120    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048    0.1548   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    1.5560   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957   -0.4069   -0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935    1.1093    1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2249    1.6916    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6547   -0.5536    2.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5188    0.9792    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9109   -0.8675    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6483   -1.2442    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1783    1.4552    0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9577    1.0212   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2963   -0.7333   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2338    0.8065   -1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4638   -1.4974    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285   -1.1527   -0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2744   -0.2983    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7941    0.7131    1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5632    2.1033   -0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7587    2.0317    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0092    0.3278   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8240    1.8654   -1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9827   -0.7194    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8080    0.8269    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9722    0.6258   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0294   -0.9088   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0304   -2.0224    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4439   -1.2096   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6806   -0.4465    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569   -3.3798    2.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6675   -2.1796   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947   -4.3806   -1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502   -5.2350    1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317   -6.2199   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -5.4104    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2457   -4.0504   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383   -3.4567    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144   -4.6304   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006   -6.5312   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880   -5.8217    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -6.7493   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6781   -3.6060   -3.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0797   -4.2707    0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0628   -5.8791   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0405   -5.3675    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6057   -4.3770   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5755   -2.1185    2.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3488   -0.9497   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4610    0.4774    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6870    0.8772   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7701   -1.4706    2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6738   -2.9790    1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9026   -3.1337   -0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7628   -1.9852   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8100   -0.4619   -1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580    1.3109   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2006    2.3940    1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7787    3.4340   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1883    2.3981   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6845    4.1682    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1085    5.0898    3.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 29  1  0
 29 28  1  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 15  1  0
 15 16  1  0
 15 14  2  0
 14 11  1  0
 11 12  1  0
 12 13  1  0
 11  9  1  0
  9 10  1  0
  9  8  2  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  7 75  1  0
 75 76  1  0
 75 74  2  0
 74 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 70 72  2  0
 68 66  1  0
 66 67  1  0
 66 65  2  0
 65 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 61 63  1  0
 63 64  2  0
 56 54  1  0
 54 55  1  0
 54 53  2  3
 53 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 47 45  1  0
 45 46  1  0
 45 44  2  0
 44 41  1  0
 41 42  1  0
 42 43  1  0
 41 39  1  0
 39 40  1  0
 39 38  2  0
 38 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 34 32  1  0
 32 33  1  0
 32 31  2  0
 31 18  1  0
 64 58  1  0
 30114  1  0
 30115  1  0
 30116  1  0
 29112  1  0
 29113  1  0
 28110  1  0
 28111  1  0
 27108  1  0
 27109  1  0
 26106  1  0
 26107  1  0
 25104  1  0
 25105  1  0
 24102  1  0
 24103  1  0
 23100  1  0
 23101  1  0
 22 98  1  0
 22 99  1  0
 21 96  1  0
 21 97  1  0
 20 94  1  0
 20 95  1  0
 19 92  1  0
 19 93  1  0
 18 91  1  6
 17 89  1  0
 17 90  1  0
 16 88  1  0
 11 84  1  6
 12 85  1  0
 12 86  1  0
 13 87  1  0
 10 83  1  0
  7 82  1  6
  6 80  1  0
  6 81  1  0
  5 78  1  0
  5 79  1  0
  4 77  1  0
  2  1  1  0
 76148  1  0
 68144  1  1
 69145  1  0
 69146  1  0
 71147  1  0
 72 73  1  0
 67143  1  0
 56135  1  6
 57136  1  0
 57137  1  0
 59138  1  0
 60139  1  0
 62140  1  0
 63141  1  0
 64142  1  0
 55134  1  0
 47130  1  1
 48131  1  0
 48132  1  0
 50133  1  0
 51 52  1  0
 46129  1  0
 41125  1  6
 42126  1  0
 42127  1  0
 43128  1  0
 40124  1  0
 34118  1  6
 35119  1  6
 36120  1  0
 36121  1  0
 36122  1  0
 37123  1  0
 33117  1  0
M  END


  Mrv1652309052222112D          

 73 74  0  0  0  0            999 V2000
   -7.8822    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1677    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4532    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7387    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0243    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3098    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4519    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618    1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    2.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601    2.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968    1.9643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    2.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404    3.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837    3.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089    1.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498    2.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134    2.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021    3.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385    3.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271    4.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    4.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635    4.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    2.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543    3.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5293    2.5589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1815    3.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702    3.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7225    4.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6112    5.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4861    4.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    2.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5974    3.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0565    1.9343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201    1.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4723    2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2359    1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8882    2.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6518    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7631    1.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5267    0.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1109    0.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3473    0.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9314    0.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6950    0.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    0.2994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5155    0.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6269   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3905   -0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0427   -0.0129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5018   -1.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746   -0.7109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997    0.4189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474   -0.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587   -0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3223   -1.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    0.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725    1.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315   -0.2791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679    0.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270   -1.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -1.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156   -0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -1.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520   -0.1596    0.0000 N   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  4  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
 21 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  4  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  4  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 43 49  1  0  0  0  0
 41 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 52 53  1  4  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 53 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 60 61  1  4  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
 66 67  1  4  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 67 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  2  0  0  0  0
 73 13  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0219252

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC1CC(O)=NC(CO)C(O)=NC(CCC(O)=N)C(O)=NC(CC(O)=N)C(O)=NC(CC2=CC=C(O)C=C2)C(O)=NC(CC(O)=N)C(O)=NC(CO)C(O)=NC(C(C)O)C(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C47H75N11O15/c1-3-4-5-6-7-8-9-10-11-12-13-28-21-39(66)52-34(24-59)45(71)53-30(18-19-36(48)63)41(67)55-32(22-37(49)64)43(69)54-31(20-27-14-16-29(62)17-15-27)42(68)56-33(23-38(50)65)44(70)57-35(25-60)46(72)58-40(26(2)61)47(73)51-28/h14-17,26,28,30-35,40,59-62H,3-13,18-25H2,1-2H3,(H2,48,63)(H2,49,64)(H2,50,65)(H,51,73)(H,52,66)(H,53,71)(H,54,69)(H,55,67)(H,56,68)(H,57,70)(H,58,72)

> <INCHI_KEY>
VYBJTYSDVMZYRI-UHFFFAOYSA-N

> <FORMULA>
C47H75N11O15

> <MOLECULAR_WEIGHT>
1034.179

> <EXACT_MASS>
1033.544410759

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
106.95667513651213

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{23-dodecyl-3,6,9,12,15,18,21,25-octahydroxy-8,14-bis[(C-hydroxycarbonimidoyl)methyl]-20-(1-hydroxyethyl)-2,17-bis(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1(25),3,6,9,12,15,18,21-octaen-5-yl}propanimidic acid

> <JCHEM_LOGP>
4.347529786666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.954974909053333

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5315254227007884

> <JCHEM_POLAR_SURFACE_AREA>
473.88000000000017

> <JCHEM_REFRACTIVITY>
294.4984999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[23-dodecyl-3,6,9,12,15,18,21,25-octahydroxy-8,14-bis(C-hydroxycarbonimidoylmethyl)-20-(1-hydroxyethyl)-2,17-bis(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1(25),3,6,9,12,15,18,21-octaen-5-yl]propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0     -14.713   1.360   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.380   0.590   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.046   1.360   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.712   0.590   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.379   1.360   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.045   0.590   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.711   1.360   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.378   0.590   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.044   1.360   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.710   0.590   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.377   1.360   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.043   0.590   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.291   1.360   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.115   2.355   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.698   3.781   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.112   5.090   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       2.234   3.667   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.610   4.640   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.435   6.170   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.023   6.784   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.035   4.057   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.243   2.531   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       6.253   5.000   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       7.678   4.417   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.471   5.943   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.045   6.526   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.837   8.051   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       7.055   8.994   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0       4.412   8.634   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.896   5.360   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.688   6.886   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      10.321   4.777   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      11.539   5.720   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.331   7.245   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.549   8.188   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      12.341   9.714   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0      13.974   7.605   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.964   5.137   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      14.182   6.079   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      13.172   3.611   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      14.597   3.028   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.815   3.971   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.240   3.388   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.458   4.331   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.883   3.748   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.091   2.222   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      21.517   1.639   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      18.874   1.279   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.448   1.862   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.805   1.502   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      16.231   0.919   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0      13.588   0.559   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      12.162   1.142   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.370  -0.384   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.796  -0.967   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      15.013  -0.024   0.000  0.00  0.00           N+0
HETATM   57  O   UNK     0      14.003  -2.493   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      10.945   0.199   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      11.153  -1.327   0.000  0.00  0.00           O+0
HETATM   60  N   UNK     0       9.519   0.782   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0       8.302  -0.161   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.510  -1.687   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       9.935  -2.270   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       6.876   0.422   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       6.669   1.948   0.000  0.00  0.00           O+0
HETATM   66  N   UNK     0       5.659  -0.521   0.000  0.00  0.00           N+0
HETATM   67  C   UNK     0       4.233   0.062   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.441  -1.464   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       3.224  -2.407   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       5.867  -2.047   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       3.016  -0.881   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       2.287  -2.238   0.000  0.00  0.00           O+0
HETATM   73  N   UNK     0       1.590  -0.298   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   73                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   24   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   50                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   43                                                       
CONECT   50   41   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   53   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62   64                                                  
CONECT   62   61   63                                                       
CONECT   63   62                                                            
CONECT   64   61   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   68   71                                                  
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   67   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   13                                                       
MASTER        0    0    0    0    0    0    0    0   73    0  148    0
END

View in JSmol

Synonyms

Value	Source
3-{23-dodecyl-3,6,9,12,15,18,21,25-octahydroxy-8,14-bis[(C-hydroxycarbonimidoyl)methyl]-20-(1-hydroxyethyl)-2,17-bis(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1(25),3,6,9,12,15,18,21-octaen-5-yl}propanimidate	Generator

Chemical Formula

C₄₇H₇₅N₁₁O₁₅

Average Mass

1034.1790 Da

Monoisotopic Mass

1033.54441 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC1CC(O)=NC(CO)C(O)=NC(CCC(O)=N)C(O)=NC(CC(O)=N)C(O)=NC(CC2=CC=C(O)C=C2)C(O)=NC(CC(O)=N)C(O)=NC(CO)C(O)=NC(C(C)O)C(O)=N1

InChI Identifier

InChI=1S/C47H75N11O15/c1-3-4-5-6-7-8-9-10-11-12-13-28-21-39(66)52-34(24-59)45(71)53-30(18-19-36(48)63)41(67)55-32(22-37(49)64)43(69)54-31(20-27-14-16-29(62)17-15-27)42(68)56-33(23-38(50)65)44(70)57-35(25-60)46(72)58-40(26(2)61)47(73)51-28/h14-17,26,28,30-35,40,59-62H,3-13,18-25H2,1-2H3,(H2,48,63)(H2,49,64)(H2,50,65)(H,51,73)(H,52,66)(H,53,71)(H,54,69)(H,55,67)(H,56,68)(H,57,70)(H,58,72)

InChI Key

VYBJTYSDVMZYRI-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Alpha-oligopeptide
Macrolactam
Beta amino acid or derivatives
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Lactam
Secondary carboxylic acid amide
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

External Links

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

163061733

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[23-dodecyl-3,6,9,12,15,18,21,25-octahydroxy-8,14-bis(c-hydroxycarbonimidoylmethyl)-20-(1-hydroxyethyl)-2,17-bis(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1(25),3,6,9,12,15,18,21-octaen-5-yl]propanimidic acid (NP0219252)

MOL for NP0219252 (3-[23-dodecyl-3,6,9,12,15,18,21,25-octahydroxy-8,14-bis(c-hydroxycarbonimidoylmethyl)-20-(1-hydroxyethyl)-2,17-bis(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1(25),3,6,9,12,15,18,21-octaen-5-yl]propanimidic acid)

3D MOL for NP0219252 (3-[23-dodecyl-3,6,9,12,15,18,21,25-octahydroxy-8,14-bis(c-hydroxycarbonimidoylmethyl)-20-(1-hydroxyethyl)-2,17-bis(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1(25),3,6,9,12,15,18,21-octaen-5-yl]propanimidic acid)

3D SDF for NP0219252 (3-[23-dodecyl-3,6,9,12,15,18,21,25-octahydroxy-8,14-bis(c-hydroxycarbonimidoylmethyl)-20-(1-hydroxyethyl)-2,17-bis(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1(25),3,6,9,12,15,18,21-octaen-5-yl]propanimidic acid)

3D-SDF for NP0219252 (3-[23-dodecyl-3,6,9,12,15,18,21,25-octahydroxy-8,14-bis(c-hydroxycarbonimidoylmethyl)-20-(1-hydroxyethyl)-2,17-bis(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1(25),3,6,9,12,15,18,21-octaen-5-yl]propanimidic acid)

PDB for NP0219252 (3-[23-dodecyl-3,6,9,12,15,18,21,25-octahydroxy-8,14-bis(c-hydroxycarbonimidoylmethyl)-20-(1-hydroxyethyl)-2,17-bis(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1(25),3,6,9,12,15,18,21-octaen-5-yl]propanimidic acid)

3D PDB for NP0219252 (3-[23-dodecyl-3,6,9,12,15,18,21,25-octahydroxy-8,14-bis(c-hydroxycarbonimidoylmethyl)-20-(1-hydroxyethyl)-2,17-bis(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1(25),3,6,9,12,15,18,21-octaen-5-yl]propanimidic acid)

SMILES for NP0219252 (3-[23-dodecyl-3,6,9,12,15,18,21,25-octahydroxy-8,14-bis(c-hydroxycarbonimidoylmethyl)-20-(1-hydroxyethyl)-2,17-bis(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1(25),3,6,9,12,15,18,21-octaen-5-yl]propanimidic acid)

INCHI for NP0219252 (3-[23-dodecyl-3,6,9,12,15,18,21,25-octahydroxy-8,14-bis(c-hydroxycarbonimidoylmethyl)-20-(1-hydroxyethyl)-2,17-bis(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1(25),3,6,9,12,15,18,21-octaen-5-yl]propanimidic acid)

Structure for NP0219252 (3-[23-dodecyl-3,6,9,12,15,18,21,25-octahydroxy-8,14-bis(c-hydroxycarbonimidoylmethyl)-20-(1-hydroxyethyl)-2,17-bis(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1(25),3,6,9,12,15,18,21-octaen-5-yl]propanimidic acid)

3D Structure for NP0219252 (3-[23-dodecyl-3,6,9,12,15,18,21,25-octahydroxy-8,14-bis(c-hydroxycarbonimidoylmethyl)-20-(1-hydroxyethyl)-2,17-bis(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1(25),3,6,9,12,15,18,21-octaen-5-yl]propanimidic acid)