NP-MRD: Showing NP-Card for Nostofungicidine (NP0072277)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 17:38:35 UTC

Updated at

2022-04-28 17:38:35 UTC

NP-MRD ID

NP0072277

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nostofungicidine

Description

(2R)-2-[(3R,6R,9R,12R,15R,22S,26R,27aS)-1,4,7,10,13,17,20,26-octahydroxy-6-[(S)-hydroxy(4-hydroxyphenyl)methyl]-12-[(S)-hydroxy(C-hydroxycarbonimidoyl)methyl]-3,22-bis(hydroxymethyl)-15-[(3R)-3-hydroxypentadecyl]-23-oxo-3H,6H,9H,12H,15H,16H,19H,22H,23H,25H,26H,27H,27aH-pyrrolo[1,2-g]1,4,7,10,13,16,19,22-octaazacyclopentacosan-9-yl]-2-hydroxyethanimidic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Nostofungicidine is found in Nostoc commune . Based on a literature review very few articles have been published on (2R)-2-[(3R,6R,9R,12R,15R,22S,26R,27aS)-1,4,7,10,13,17,20,26-octahydroxy-6-[(S)-hydroxy(4-hydroxyphenyl)methyl]-12-[(S)-hydroxy(C-hydroxycarbonimidoyl)methyl]-3,22-bis(hydroxymethyl)-15-[(3R)-3-hydroxypentadecyl]-23-oxo-3H,6H,9H,12H,15H,16H,19H,22H,23H,25H,26H,27H,27aH-pyrrolo[1,2-g]1,4,7,10,13,16,19,22-octaazacyclopentacosan-9-yl]-2-hydroxyethanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219382D          

 76 78  0  0  1  0            999 V2000
   -3.3648    1.1943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.8587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6974    0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385    0.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662   -0.8399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8867   -0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716   -1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0361   -2.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1921   -1.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6770   -2.0023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4975   -1.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8330   -1.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9824   -2.5835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8029   -2.4972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1385   -1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6535   -1.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9589   -1.6573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2945   -0.9036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8096   -0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5240    0.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9891   -0.3225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5042    0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6837    0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3481   -0.4949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1987    0.9262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3783    0.8399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8933    1.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2289    2.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0729    1.4211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5879    2.0886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7674    2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2971    2.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9235    2.8422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7440    2.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385    3.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7741    4.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181    3.4234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7138    1.5936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5343    1.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0192    1.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8698    2.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7138    2.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8397    1.0987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3548    1.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6602    1.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1451    0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9656    0.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3011    1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8162    2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9957    1.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1216    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1150   -0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5999   -1.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1385   -3.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5254   -3.8030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8109   -3.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6116   -4.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3415   -2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8264   -3.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677    1.2712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4677    2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6770    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3915    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1059    1.2712    0.0000 C   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  1 32  1  0  0  0  0
 32 33  2  0  0  0  0
 31 34  1  6  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 27 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  6  0  0  0
 23 44  1  6  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
 49 52  1  0  0  0  0
 19 53  1  6  0  0  0
 53 54  1  0  0  0  0
 15 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 14 57  1  0  0  0  0
 56 58  1  6  0  0  0
 11 59  1  1  0  0  0
 59 60  1  0  0  0  0
  2 61  1  6  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  6  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
M  END

     RDKit          3D

152154  0  0  0  0  0  0  0  0999 V2000
   15.9815   -1.3293    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7784   -0.4530    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8016    0.7288   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6317    1.6340    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2882    0.9495   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2396    1.9871    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538    1.4748    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5345    0.3030    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1176   -0.1557    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7941   -0.5898   -0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2935   -1.0268   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873   -1.4554   -2.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707   -1.9978   -2.2966 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4122   -3.1702   -1.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176   -1.2268   -2.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744   -0.6953   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178    0.0609   -0.8807 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7440    1.2030   -1.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395    1.2468   -2.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844    0.7535   -4.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639    1.7826   -2.8126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353    1.5049   -1.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    2.7019   -0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    3.2186   -0.4139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269    3.3101   -0.7075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    3.8239   -1.6287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4215    4.0237   -3.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4829    4.5401   -3.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    2.9982   -1.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0643    1.8125   -2.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5297    3.4171   -1.5375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8049    3.2060   -2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4609    4.5578   -2.0324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7822    5.5706   -2.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1963    4.8040   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8053    4.2369   -0.3812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6350    3.5677    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6333    3.9551    1.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4363    2.5588    1.4748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7895    1.2836    0.8860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3209    1.1954    0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8849    1.3040    2.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4520    0.2159    1.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7817    0.4822    3.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8243   -0.9964    1.5474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7064   -1.0422    0.6347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4600   -2.3917    0.0588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1678   -3.4140    0.8955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5960   -2.8452   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6562   -2.5681   -2.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7042   -3.0031   -2.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7403   -3.7321   -2.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8075   -4.1717   -3.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7008   -4.0164   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6503   -3.5776   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5248   -0.3328    1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416    0.5603    0.3637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390   -0.4805    2.3603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360   -1.6258    2.9029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9308   -2.0825    4.1429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2281   -2.4381    3.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -3.2704    4.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928   -4.4999    4.8303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381   -3.1460    5.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -1.2346    3.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832   -0.5198    4.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5566   -1.5684    2.9510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0933   -1.3665    1.5926 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3695   -2.7168    1.1136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7345   -3.5951    1.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -3.2734    2.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479   -4.4684    2.7757 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -2.7141    2.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734   -0.3400    1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6439   -0.1917    2.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    0.4816    0.4761 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2916   -1.1797   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7253   -2.3862    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8519   -1.0142    1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8582   -0.1393    1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8614   -1.0533    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7846    0.3527   -1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7296    1.3150   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7349    1.9713    1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6869    2.5387   -0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1843    0.0617    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2109    0.6819   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3692    2.8717   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3545    2.3846    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1573    2.3231    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6794    1.1657   -1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2651   -0.5122    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6449    0.6444    1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    0.6875    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9095   -0.9873    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8474    0.2945   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333   -1.4188   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2106   -1.7812    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8093   -0.0385   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6558   -2.2530   -2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1659   -0.6267   -2.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398   -2.4525   -3.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6627   -2.9493   -0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895   -1.9596   -2.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3061   -0.3967   -3.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933   -1.5814   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991   -0.0754   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253   -0.6261   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578    2.1403   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806    1.3434   -2.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    2.4612   -3.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368    1.1305   -2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117    0.6353   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076    3.4180    0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972    4.8771   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917    3.0502   -3.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004    4.7417   -3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5553    5.5201   -3.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4362    2.4484   -1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6847    2.9450   -3.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5405    4.5430   -2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4077    5.2523   -3.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2323    5.9013   -0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9332    4.3049    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1281    5.1286   -0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8440    2.7225    2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3381    1.1433   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7150    2.0416    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5941    0.2013    0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4194    2.1091    2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1674   -1.8705    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1102   -0.4503   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5843   -2.3177   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5593   -4.0926    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8592   -1.9988   -2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7405   -2.7826   -4.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6699   -5.0961   -3.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5288   -4.5987   -0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6892   -3.8444    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7818    0.3480    3.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834   -2.4407    2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9248   -1.2275    4.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9136   -1.8416    4.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9123   -4.9607    5.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3661   -4.9850    4.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549   -2.0092    3.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777   -1.0943    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -2.7620    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709   -3.3444    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754   -5.3542    2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3597   -4.4668    3.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3970    1.5381    0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 52 54  1  0
 54 55  2  0
 46 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  2  0
 59 65  1  0
 65 66  2  0
 65 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 71 73  2  0
 68 74  1  0
 74 75  2  0
 74 76  1  0
 76 17  1  0
 36 31  1  0
 55 49  1  0
  1 77  1  0
  1 78  1  0
  1 79  1  0
  2 80  1  0
  2 81  1  0
  3 82  1  0
  3 83  1  0
  4 84  1  0
  4 85  1  0
  5 86  1  0
  5 87  1  0
  6 88  1  0
  6 89  1  0
  7 90  1  0
  7 91  1  0
  8 92  1  0
  8 93  1  0
  9 94  1  0
  9 95  1  0
 10 96  1  0
 10 97  1  0
 11 98  1  0
 11 99  1  0
 12100  1  0
 12101  1  0
 13102  1  6
 14103  1  0
 15104  1  0
 15105  1  0
 16106  1  0
 16107  1  0
 17108  1  6
 18109  1  0
 18110  1  0
 21111  1  0
 22112  1  0
 22113  1  0
 25114  1  0
 26115  1  1
 27116  1  0
 27117  1  0
 28118  1  0
 32119  1  0
 32120  1  0
 33121  1  1
 34122  1  0
 35123  1  0
 35124  1  0
 36125  1  1
 39126  1  0
 40127  1  6
 41128  1  0
 41129  1  0
 42130  1  0
 45131  1  0
 46132  1  6
 47133  1  6
 48134  1  0
 50135  1  0
 51136  1  0
 53137  1  0
 54138  1  0
 55139  1  0
 58140  1  0
 59141  1  6
 60142  1  1
 61143  1  0
 63144  1  0
 63145  1  0
 67146  1  0
 68147  1  6
 69148  1  6
 70149  1  0
 72150  1  0
 72151  1  0
 76152  1  0
M  END


  Mrv1652304282219382D          

 76 78  0  0  1  0            999 V2000
   -3.3648    1.1943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.8587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6974    0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385    0.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662   -0.8399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8867   -0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716   -1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0361   -2.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1921   -1.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6770   -2.0023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4975   -1.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8330   -1.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9824   -2.5835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8029   -2.4972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1385   -1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6535   -1.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9589   -1.6573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2945   -0.9036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8096   -0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5240    0.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9891   -0.3225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5042    0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6837    0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3481   -0.4949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1987    0.9262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3783    0.8399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8933    1.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2289    2.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0729    1.4211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5879    2.0886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7674    2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2971    2.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9235    2.8422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7440    2.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385    3.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7741    4.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181    3.4234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7138    1.5936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5343    1.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0192    1.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8698    2.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7138    2.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8397    1.0987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3548    1.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6602    1.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1451    0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9656    0.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3011    1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8162    2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9957    1.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1216    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1150   -0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5999   -1.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1385   -3.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5254   -3.8030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8109   -3.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6116   -4.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3415   -2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8264   -3.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677    1.2712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4677    2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6770    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3915    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1059    1.2712    0.0000 C   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  1 32  1  0  0  0  0
 32 33  2  0  0  0  0
 31 34  1  6  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 27 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  6  0  0  0
 23 44  1  6  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
 49 52  1  0  0  0  0
 19 53  1  6  0  0  0
 53 54  1  0  0  0  0
 15 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 14 57  1  0  0  0  0
 56 58  1  6  0  0  0
 11 59  1  1  0  0  0
 59 60  1  0  0  0  0
  2 61  1  6  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  6  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0072277

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC[C@@H](O)CC[C@@H]1CC(=O)NCC(=O)N[C@@H](CO)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](CO)C(=O)N[C@H]([C@@H](O)C2=CC=C(O)C=C2)C(=O)N[C@H]([C@@H](O)C(N)=O)C(=O)N[C@H]([C@H](O)C(N)=O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C48H76N10O18/c1-2-3-4-5-6-7-8-9-10-11-12-27(61)18-15-26-19-33(64)51-21-34(65)53-31(24-60)48(76)58-22-29(63)20-32(58)44(72)54-30(23-59)43(71)55-35(38(66)25-13-16-28(62)17-14-25)46(74)57-37(40(68)42(50)70)47(75)56-36(45(73)52-26)39(67)41(49)69/h13-14,16-17,26-27,29-32,35-40,59-63,66-68H,2-12,15,18-24H2,1H3,(H2,49,69)(H2,50,70)(H,51,64)(H,52,73)(H,53,65)(H,54,72)(H,55,71)(H,56,75)(H,57,74)/t26-,27-,29-,30-,31+,32+,35-,36-,37-,38+,39+,40-/m1/s1

> <INCHI_KEY>
IDDRLYONDGIWOT-KXVDGGLTSA-N

> <FORMULA>
C48H76N10O18

> <MOLECULAR_WEIGHT>
1081.188

> <EXACT_MASS>
1080.533905647

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
152

> <JCHEM_AVERAGE_POLARIZABILITY>
111.80457927278349

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(3R,6R,9R,12R,15R,22S,26R,27aS)-12-[(S)-carbamoyl(hydroxy)methyl]-26-hydroxy-6-[(S)-hydroxy(4-hydroxyphenyl)methyl]-3,22-bis(hydroxymethyl)-15-[(3R)-3-hydroxypentadecyl]-1,4,7,10,13,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[1,2-g]1,4,7,10,13,16,19,22-octaazacyclopentacosan-9-yl]-2-hydroxyacetamide

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-6.723809227666665

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.95037452794114

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.453152847459489

> <JCHEM_PKA_STRONGEST_BASIC>
-3.951575197160481

> <JCHEM_POLAR_SURFACE_AREA>
472.0300000000001

> <JCHEM_REFRACTIVITY>
262.80949999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(3R,6R,9R,12R,15R,22S,26R,27aS)-12-[(S)-carbamoyl(hydroxy)methyl]-26-hydroxy-6-[(S)-hydroxy(4-hydroxyphenyl)methyl]-3,22-bis(hydroxymethyl)-15-[(3R)-3-hydroxypentadecyl]-1,4,7,10,13,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[1,2-g]1,4,7,10,13,16,19,22-octaazacyclopentacosan-9-yl]-2-hydroxyacetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  N   UNK     0      -6.281   2.229   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -4.874   1.603   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.035   0.071   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.541  -0.249   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.352   1.061   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -7.590  -1.568   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -9.122  -1.407   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.027  -2.653   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -9.401  -4.060   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0     -11.559  -2.492   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0     -12.464  -3.738   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.995  -3.577   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -14.622  -2.170   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0     -14.901  -4.823   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0     -16.432  -4.662   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -17.058  -3.255   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -16.153  -2.009   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0     -18.590  -3.094   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0     -19.216  -1.687   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -18.311  -0.441   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -19.645   0.329   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0     -16.780  -0.602   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0     -15.874   0.644   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.343   0.483   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -13.716  -0.924   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0     -13.438   1.729   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0     -11.906   1.568   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -11.001   2.814   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -11.627   4.221   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      -9.469   2.653   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -8.564   3.899   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.033   3.738   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.155   5.003   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -9.190   5.306   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -10.722   5.466   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.285   6.551   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -8.912   7.958   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      -6.754   6.390   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0     -12.532   2.975   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -14.064   3.136   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -14.969   1.890   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0     -14.690   4.543   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0     -12.532   4.515   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -16.501   2.051   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -15.596   3.297   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -18.032   2.212   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -18.938   0.966   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -20.469   1.127   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -21.095   2.534   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -20.190   3.780   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -18.659   3.619   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -22.627   2.695   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -20.748  -1.526   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -21.653  -2.772   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -17.058  -6.068   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -15.914  -7.099   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -14.580  -6.329   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -16.075  -8.630   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0     -11.837  -5.144   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0     -12.743  -6.390   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -3.540   2.373   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.207   1.603   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.873   2.373   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -0.873   3.913   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       0.461   1.603   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.794   2.373   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       3.128   1.603   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.462   2.373   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       5.795   1.603   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       7.129   2.373   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       8.463   1.603   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       9.796   2.373   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      11.130   1.603   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      12.464   2.373   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      13.797   1.603   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      15.131   2.373   0.000  0.00  0.00           C+0
CONECT    1    2   32                                                       
CONECT    2    1    3   61                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   59                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   57                                                  
CONECT   15   14   16   55                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   53                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   44                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   39                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31    1   33                                                  
CONECT   33   32                                                            
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   27   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   39                                                            
CONECT   44   23   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
CONECT   52   49                                                            
CONECT   53   19   54                                                       
CONECT   54   53                                                            
CONECT   55   15   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56   14                                                       
CONECT   58   56                                                            
CONECT   59   11   60                                                       
CONECT   60   59                                                            
CONECT   61    2   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  156    0
END

View in JSmol

Synonyms

Value	Source
(2R)-2-[(3R,6R,9R,12R,15R,22S,26R,27AS)-1,4,7,10,13,17,20,26-octahydroxy-6-[(S)-hydroxy(4-hydroxyphenyl)methyl]-12-[(S)-hydroxy(C-hydroxycarbonimidoyl)methyl]-3,22-bis(hydroxymethyl)-15-[(3R)-3-hydroxypentadecyl]-23-oxo-3H,6H,9H,12H,15H,16H,19H,22H,23H,25H,26H,27H,27ah-pyrrolo[1,2-g]1,4,7,10,13,16,19,22-octaazacyclopentacosan-9-yl]-2-hydroxyethanimidate	Generator

Chemical Formula

C₄₈H₇₆N₁₀O₁₈

Average Mass

1081.1880 Da

Monoisotopic Mass

1080.53391 Da

IUPAC Name

(2R)-2-[(3R,6R,9R,12R,15R,22S,26R,27aS)-12-[(S)-carbamoyl(hydroxy)methyl]-26-hydroxy-6-[(S)-hydroxy(4-hydroxyphenyl)methyl]-3,22-bis(hydroxymethyl)-15-[(3R)-3-hydroxypentadecyl]-1,4,7,10,13,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[1,2-g]1,4,7,10,13,16,19,22-octaazacyclopentacosan-9-yl]-2-hydroxyacetamide

Traditional Name

(2R)-2-[(3R,6R,9R,12R,15R,22S,26R,27aS)-12-[(S)-carbamoyl(hydroxy)methyl]-26-hydroxy-6-[(S)-hydroxy(4-hydroxyphenyl)methyl]-3,22-bis(hydroxymethyl)-15-[(3R)-3-hydroxypentadecyl]-1,4,7,10,13,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[1,2-g]1,4,7,10,13,16,19,22-octaazacyclopentacosan-9-yl]-2-hydroxyacetamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC[C@@H](O)CC[C@@H]1CC(=O)NCC(=O)N[C@@H](CO)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](CO)C(=O)N[C@H]([C@@H](O)C2=CC=C(O)C=C2)C(=O)N[C@H]([C@@H](O)C(N)=O)C(=O)N[C@H]([C@H](O)C(N)=O)C(=O)N1

InChI Identifier

InChI=1S/C48H76N10O18/c1-2-3-4-5-6-7-8-9-10-11-12-27(61)18-15-26-19-33(64)51-21-34(65)53-31(24-60)48(76)58-22-29(63)20-32(58)44(72)54-30(23-59)43(71)55-35(38(66)25-13-16-28(62)17-14-25)46(74)57-37(40(68)42(50)70)47(75)56-36(45(73)52-26)39(67)41(49)69/h13-14,16-17,26-27,29-32,35-40,59-63,66-68H,2-12,15,18-24H2,1H3,(H2,49,69)(H2,50,70)(H,51,64)(H,52,73)(H,53,65)(H,54,72)(H,55,71)(H,56,75)(H,57,74)/t26-,27-,29-,30-,31+,32+,35-,36-,37-,38+,39+,40-/m1/s1

InChI Key

IDDRLYONDGIWOT-KXVDGGLTSA-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
Nostoc commune	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Secondary alcohol
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.66	ALOGPS
logP	-6.7	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.45	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	472.03 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	262.81 m³·mol⁻¹	ChemAxon
Polarizability	111.8 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

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

162957793

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Nostofungicidine (NP0072277)

MOL for NP0072277 (Nostofungicidine)

3D MOL for NP0072277 (Nostofungicidine)

3D SDF for NP0072277 (Nostofungicidine)

3D-SDF for NP0072277 (Nostofungicidine)

PDB for NP0072277 (Nostofungicidine)

3D PDB for NP0072277 (Nostofungicidine)

SMILES for NP0072277 (Nostofungicidine)

INCHI for NP0072277 (Nostofungicidine)

Structure for NP0072277 (Nostofungicidine)

3D Structure for NP0072277 (Nostofungicidine)