NP-MRD: Showing NP-Card for n-(3,6-dihydroxyhexan-2-yl)-3-[2-(dodec-10-en-2-yl)-3,4,7,10,13-pentahydroxy-12-[2-(c-hydroxycarbonimidoyl)ethyl]-6-(hydroxymethyl)-17-oxo-15-phenyl-1-oxa-5,8,11,14-tetraazacycloheptadeca-4,7,10,13-tetraen-9-yl]propanimidic acid (NP0314042)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 11:56:23 UTC

Updated at

2022-09-11 11:56:23 UTC

NP-MRD ID

NP0314042

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(3,6-dihydroxyhexan-2-yl)-3-[2-(dodec-10-en-2-yl)-3,4,7,10,13-pentahydroxy-12-[2-(c-hydroxycarbonimidoyl)ethyl]-6-(hydroxymethyl)-17-oxo-15-phenyl-1-oxa-5,8,11,14-tetraazacycloheptadeca-4,7,10,13-tetraen-9-yl]propanimidic acid

Description

N-(3,6-dihydroxyhexan-2-yl)-3-[2-(dodec-10-en-2-yl)-3,4,7,10,13-pentahydroxy-12-[2-(C-hydroxycarbonimidoyl)ethyl]-6-(hydroxymethyl)-17-oxo-15-phenyl-1-oxa-5,8,11,14-tetraazacycloheptadeca-4,7,10,13-tetraen-9-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. n-(3,6-dihydroxyhexan-2-yl)-3-[2-(dodec-10-en-2-yl)-3,4,7,10,13-pentahydroxy-12-[2-(c-hydroxycarbonimidoyl)ethyl]-6-(hydroxymethyl)-17-oxo-15-phenyl-1-oxa-5,8,11,14-tetraazacycloheptadeca-4,7,10,13-tetraen-9-yl]propanimidic acid is found in Microascus alveolaris. Based on a literature review very few articles have been published on N-(3,6-dihydroxyhexan-2-yl)-3-[2-(dodec-10-en-2-yl)-3,4,7,10,13-pentahydroxy-12-[2-(C-hydroxycarbonimidoyl)ethyl]-6-(hydroxymethyl)-17-oxo-15-phenyl-1-oxa-5,8,11,14-tetraazacycloheptadeca-4,7,10,13-tetraen-9-yl]propanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112213562D          

 61 62  0  0  0  0            999 V2000
   -7.1938   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4794    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7649   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3359   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491   -0.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356    0.8761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479    1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862    2.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707    1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142    2.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576    3.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    4.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    4.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773    3.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    1.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123    3.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873    1.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395    2.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6282    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2805    3.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0441    3.4958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1691    4.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986    1.1630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9622    0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145    1.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0735    0.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8371   -0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9485   -1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7121   -1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3643   -0.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8234   -2.2263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -2.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6983   -3.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2393   -2.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279   -1.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029   -2.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6551   -1.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4187   -2.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0710   -1.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213   -0.4719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577   -0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5463    0.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054   -0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167   -1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8803   -1.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418   -0.3525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008   -1.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259   -0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -1.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 25 18  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 28  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  4  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 51 37  1  4  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 57 54  1  4  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 13 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END

     RDKit          3D

129130  0  0  0  0  0  0  0  0999 V2000
   -3.9776   -5.9727    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566   -6.1569    2.8218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730   -5.3645    3.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413   -5.6019    4.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536   -4.2342    2.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541   -4.1849    1.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084   -2.9707    0.9482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5070   -1.8416    1.2296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100   -0.8680    1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2641   -0.3581    2.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7851   -0.0451    0.4231 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4504   -0.9557   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1549   -0.0830   -1.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2072    0.7386   -0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2064    0.0961   -0.2986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1680    1.9894   -1.0736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9741    3.0292   -0.5782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3939    4.4132   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4192    3.0018   -0.9465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0306    1.8500   -0.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1285    4.1517   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5790    4.0957   -0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3716    5.2185    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2929    5.1377    1.4142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255    0.9840   -0.1036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984    1.3767   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673    2.7426   -0.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    0.5604   -0.8615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9754   -0.1489   -2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -0.9530   -2.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796    1.3323   -0.8658 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522    1.6218   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    2.6877   -1.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594    1.0316    0.7060 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2070    0.3998    1.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112    0.0004    0.4971 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2799    0.2362   -0.5141 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7891    0.0395   -1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0453    1.4927   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6204    1.8183    0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5912    0.7533    1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.5590    0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5732    1.8275    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7116    1.5274   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6276    2.7006   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8357    3.8155   -1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7316    4.9981   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4524    5.1503    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966   -1.2274    0.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512   -2.5175    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644   -3.3259    1.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500   -3.2768   -0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487   -3.7745   -0.5150 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9986   -5.2560   -0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478   -5.9153   -1.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750   -7.3014   -1.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568   -8.0774   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124   -7.3937    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824   -6.0179    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6361   -3.2741    0.7574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   -2.9480    1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769   -2.4779    2.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0429   -5.2557    5.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299   -3.2586    3.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572   -4.2531    3.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977   -5.1164    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -4.0844    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704   -3.1934   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2116   -0.3843    3.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7082    0.4463    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7507   -1.6097   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2445   -1.5608   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6141   -0.6975   -2.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3643    0.5860   -2.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1632   -0.0278    0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9503    2.9585    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7490    5.1058   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7331    4.7981   -1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3001    4.3355   -0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5403    3.1444   -2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6364    1.5101   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0317    4.0602    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7317    5.1412   -0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0437    3.1497   -0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7510    4.1467   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4440    5.1175   -0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9320    6.1589   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0074    6.0163    1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144    3.2150   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670   -0.2754   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689   -0.7732   -2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357    0.5984   -3.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960   -1.0201   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397    2.5372   -2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    1.8591    1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563   -0.1108    2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7671    0.0214    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189   -0.5994   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242    0.1918   -2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0721   -0.9815   -2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313    0.7525   -2.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9881    1.3070   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6559    2.4042   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726    1.9095    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452    2.7713    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0229    1.1419    2.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124   -0.1991    1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5351    0.1284   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4180   -0.2127    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9996    2.6971    0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0057    2.0532    1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2602    0.6525   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2802    1.1584   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1677    2.9871    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3639    2.4082   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3405    3.6556   -2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1449    5.7790   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3133    6.1817    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5364    4.9957    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0074    4.4053    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684   -2.6673   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154   -4.1403   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373   -3.3732   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651   -5.3274   -2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237   -7.8452   -2.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   -9.1443   -0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920   -7.9730    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316   -5.5053    1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7805   -1.7514    3.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
 48 47  1  0
 47 46  2  0
 46 45  1  0
 45 44  1  0
 44 43  1  0
 43 42  1  0
 42 41  1  0
 41 40  1  0
 40 39  1  0
 39 37  1  0
 37 38  1  0
 37 36  1  0
 36 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 60  1  0
 60 61  2  0
 61 62  1  0
 61  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 34 36  1  0
 59 54  1  0
 48118  1  0
 48119  1  0
 48120  1  0
 47117  1  0
 46116  1  0
 45114  1  0
 45115  1  0
 44112  1  0
 44113  1  0
 43110  1  0
 43111  1  0
 42108  1  0
 42109  1  0
 41106  1  0
 41107  1  0
 40104  1  0
 40105  1  0
 39102  1  0
 39103  1  0
 37 98  1  1
 38 99  1  0
 38100  1  0
 38101  1  0
 36 97  1  1
 52121  1  0
 52122  1  0
 53123  1  6
 62129  1  0
  7 68  1  6
  6 66  1  0
  6 67  1  0
  5 64  1  0
  5 65  1  0
  4 63  1  0
  2  1  1  0
 10 69  1  0
 11 70  1  1
 12 71  1  0
 12 72  1  0
 13 73  1  0
 13 74  1  0
 15 75  1  0
 17 76  1  1
 18 77  1  0
 18 78  1  0
 18 79  1  0
 19 80  1  6
 20 81  1  0
 21 82  1  0
 21 83  1  0
 22 84  1  0
 22 85  1  0
 23 86  1  0
 23 87  1  0
 24 88  1  0
 27 89  1  0
 28 90  1  1
 29 91  1  0
 29 92  1  0
 30 93  1  0
 33 94  1  0
 34 95  1  1
 35 96  1  0
 55124  1  0
 56125  1  0
 57126  1  0
 58127  1  0
 59128  1  0
M  END


  Mrv1652309112213562D          

 61 62  0  0  0  0            999 V2000
   -7.1938   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4794    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7649   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3359   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491   -0.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356    0.8761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479    1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862    2.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707    1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142    2.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576    3.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    4.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    4.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773    3.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    1.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123    3.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873    1.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395    2.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6282    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2805    3.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0441    3.4958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1691    4.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986    1.1630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9622    0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145    1.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0735    0.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8371   -0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9485   -1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7121   -1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3643   -0.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8234   -2.2263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -2.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6983   -3.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2393   -2.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279   -1.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029   -2.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6551   -1.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4187   -2.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0710   -1.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213   -0.4719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577   -0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5463    0.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054   -0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167   -1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8803   -1.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418   -0.3525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008   -1.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259   -0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -1.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 25 18  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 28  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  4  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 51 37  1  4  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 57 54  1  4  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 13 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0314042

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=CCCCCCCCC(C)C1OC(=O)CC(N=C(O)C(CCC(O)=N)N=C(O)C(CCC(O)=NC(C)C(O)CCCO)N=C(O)C(CO)N=C(O)C1O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H68N6O12/c1-4-5-6-7-8-9-10-12-16-27(2)39-38(56)43(60)49-33(26-51)42(59)47-31(21-23-36(54)45-28(3)34(52)19-15-24-50)40(57)46-30(20-22-35(44)53)41(58)48-32(25-37(55)61-39)29-17-13-11-14-18-29/h4-5,11,13-14,17-18,27-28,30-34,38-39,50-52,56H,6-10,12,15-16,19-26H2,1-3H3,(H2,44,53)(H,45,54)(H,46,57)(H,47,59)(H,48,58)(H,49,60)

> <INCHI_KEY>
NQNVWZMSYFKNLT-UHFFFAOYSA-N

> <FORMULA>
C43H68N6O12

> <MOLECULAR_WEIGHT>
861.047

> <EXACT_MASS>
860.489521654

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
94.34705369192518

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3,6-dihydroxyhexan-2-yl)-3-[2-(dodec-10-en-2-yl)-3,4,7,10,13-pentahydroxy-12-[2-(C-hydroxycarbonimidoyl)ethyl]-6-(hydroxymethyl)-17-oxo-15-phenyl-1-oxa-5,8,11,14-tetraazacycloheptadeca-4,7,10,13-tetraen-9-yl]propanimidic acid

> <JCHEM_LOGP>
-0.4788105720080512

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-0.5322905399352695

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.04776936610637

> <JCHEM_PKA_STRONGEST_BASIC>
14.921366411571878

> <JCHEM_POLAR_SURFACE_AREA>
314.25

> <JCHEM_REFRACTIVITY>
237.9035000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-(3,6-dihydroxyhexan-2-yl)-3-[2-(dodec-10-en-2-yl)-3,4,7,10,13-pentahydroxy-12-[2-(C-hydroxycarbonimidoyl)ethyl]-6-(hydroxymethyl)-17-oxo-15-phenyl-1-oxa-5,8,11,14-tetraazacycloheptadeca-4,7,10,13-tetraen-9-yl]propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0     -13.428  -0.130   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.095   0.640   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.761  -0.130   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.427   0.640   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.094  -0.130   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.760   0.640   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.426  -0.130   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.093   0.640   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.759  -0.130   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.425   0.640   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.092  -0.130   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.092  -1.670   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.242   0.640   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.067   1.635   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.650   3.061   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.161   4.370   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.185   2.947   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.561   3.920   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.387   5.450   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.974   6.064   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.800   7.594   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.037   8.510   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.450   7.896   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.624   6.366   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       4.987   3.337   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       6.204   4.280   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.996   5.806   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.630   3.697   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.847   4.640   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.639   6.166   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.857   7.109   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      11.282   6.526   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0       9.649   8.634   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0       7.837   2.171   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       9.263   1.588   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.480   2.531   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.471   0.062   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.896  -0.521   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.104  -2.047   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.529  -2.630   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.747  -1.687   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      12.737  -4.156   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      14.162  -4.739   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.370  -6.265   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.380  -3.796   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      15.172  -2.270   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      16.805  -4.379   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.023  -3.436   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.448  -4.019   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      20.666  -3.076   0.000  0.00  0.00           O+0
HETATM   51  N   UNK     0       8.253  -0.881   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       6.828  -0.298   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.620   1.228   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       5.610  -1.241   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.818  -2.767   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       7.243  -3.350   0.000  0.00  0.00           O+0
HETATM   57  N   UNK     0       4.185  -0.658   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0       2.967  -1.601   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       3.175  -3.127   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       1.542  -1.018   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       0.345  -1.987   0.000  0.00  0.00           O+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   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   60                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   18   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   28   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   51                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   37   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   57                                                  
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   54   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   13   61                                                  
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  124    0
END

View in JSmol

Synonyms

Value	Source
N-(3,6-Dihydroxyhexan-2-yl)-3-[2-(dodec-10-en-2-yl)-3,4,7,10,13-pentahydroxy-12-[2-(C-hydroxycarbonimidoyl)ethyl]-6-(hydroxymethyl)-17-oxo-15-phenyl-1-oxa-5,8,11,14-tetraazacycloheptadeca-4,7,10,13-tetraen-9-yl]propanimidate	Generator

Chemical Formula

C₄₃H₆₈N₆O₁₂

Average Mass

861.0470 Da

Monoisotopic Mass

860.48952 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC=CCCCCCCCC(C)C1OC(=O)CC(N=C(O)C(CCC(O)=N)N=C(O)C(CCC(O)=NC(C)C(O)CCCO)N=C(O)C(CO)N=C(O)C1O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C43H68N6O12/c1-4-5-6-7-8-9-10-12-16-27(2)39-38(56)43(60)49-33(26-51)42(59)47-31(21-23-36(54)45-28(3)34(52)19-15-24-50)40(57)46-30(20-22-35(44)53)41(58)48-32(25-37(55)61-39)29-17-13-11-14-18-29/h4-5,11,13-14,17-18,27-28,30-34,38-39,50-52,56H,6-10,12,15-16,19-26H2,1-3H3,(H2,44,53)(H,45,54)(H,46,57)(H,47,59)(H,48,58)(H,49,60)

InChI Key

NQNVWZMSYFKNLT-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

Species Name	Source	Reference
Microascus alveolaris	LOTUS Database	35616633

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
Alpha-amino acid or derivatives
Fatty acyl
Benzenoid
Fatty amide
Monocyclic benzene moiety
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
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
logP	-0.48	ChemAxon
pKa (Strongest Acidic)	-6	ChemAxon
pKa (Strongest Basic)	14.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	314.25 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	237.9 m³·mol⁻¹	ChemAxon
Polarizability	94.35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

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

162815742

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(3,6-dihydroxyhexan-2-yl)-3-[2-(dodec-10-en-2-yl)-3,4,7,10,13-pentahydroxy-12-[2-(c-hydroxycarbonimidoyl)ethyl]-6-(hydroxymethyl)-17-oxo-15-phenyl-1-oxa-5,8,11,14-tetraazacycloheptadeca-4,7,10,13-tetraen-9-yl]propanimidic acid (NP0314042)

MOL for NP0314042 (n-(3,6-dihydroxyhexan-2-yl)-3-[2-(dodec-10-en-2-yl)-3,4,7,10,13-pentahydroxy-12-[2-(c-hydroxycarbonimidoyl)ethyl]-6-(hydroxymethyl)-17-oxo-15-phenyl-1-oxa-5,8,11,14-tetraazacycloheptadeca-4,7,10,13-tetraen-9-yl]propanimidic acid)

3D MOL for NP0314042 (n-(3,6-dihydroxyhexan-2-yl)-3-[2-(dodec-10-en-2-yl)-3,4,7,10,13-pentahydroxy-12-[2-(c-hydroxycarbonimidoyl)ethyl]-6-(hydroxymethyl)-17-oxo-15-phenyl-1-oxa-5,8,11,14-tetraazacycloheptadeca-4,7,10,13-tetraen-9-yl]propanimidic acid)

3D SDF for NP0314042 (n-(3,6-dihydroxyhexan-2-yl)-3-[2-(dodec-10-en-2-yl)-3,4,7,10,13-pentahydroxy-12-[2-(c-hydroxycarbonimidoyl)ethyl]-6-(hydroxymethyl)-17-oxo-15-phenyl-1-oxa-5,8,11,14-tetraazacycloheptadeca-4,7,10,13-tetraen-9-yl]propanimidic acid)

3D-SDF for NP0314042 (n-(3,6-dihydroxyhexan-2-yl)-3-[2-(dodec-10-en-2-yl)-3,4,7,10,13-pentahydroxy-12-[2-(c-hydroxycarbonimidoyl)ethyl]-6-(hydroxymethyl)-17-oxo-15-phenyl-1-oxa-5,8,11,14-tetraazacycloheptadeca-4,7,10,13-tetraen-9-yl]propanimidic acid)

PDB for NP0314042 (n-(3,6-dihydroxyhexan-2-yl)-3-[2-(dodec-10-en-2-yl)-3,4,7,10,13-pentahydroxy-12-[2-(c-hydroxycarbonimidoyl)ethyl]-6-(hydroxymethyl)-17-oxo-15-phenyl-1-oxa-5,8,11,14-tetraazacycloheptadeca-4,7,10,13-tetraen-9-yl]propanimidic acid)

3D PDB for NP0314042 (n-(3,6-dihydroxyhexan-2-yl)-3-[2-(dodec-10-en-2-yl)-3,4,7,10,13-pentahydroxy-12-[2-(c-hydroxycarbonimidoyl)ethyl]-6-(hydroxymethyl)-17-oxo-15-phenyl-1-oxa-5,8,11,14-tetraazacycloheptadeca-4,7,10,13-tetraen-9-yl]propanimidic acid)

SMILES for NP0314042 (n-(3,6-dihydroxyhexan-2-yl)-3-[2-(dodec-10-en-2-yl)-3,4,7,10,13-pentahydroxy-12-[2-(c-hydroxycarbonimidoyl)ethyl]-6-(hydroxymethyl)-17-oxo-15-phenyl-1-oxa-5,8,11,14-tetraazacycloheptadeca-4,7,10,13-tetraen-9-yl]propanimidic acid)

INCHI for NP0314042 (n-(3,6-dihydroxyhexan-2-yl)-3-[2-(dodec-10-en-2-yl)-3,4,7,10,13-pentahydroxy-12-[2-(c-hydroxycarbonimidoyl)ethyl]-6-(hydroxymethyl)-17-oxo-15-phenyl-1-oxa-5,8,11,14-tetraazacycloheptadeca-4,7,10,13-tetraen-9-yl]propanimidic acid)

Structure for NP0314042 (n-(3,6-dihydroxyhexan-2-yl)-3-[2-(dodec-10-en-2-yl)-3,4,7,10,13-pentahydroxy-12-[2-(c-hydroxycarbonimidoyl)ethyl]-6-(hydroxymethyl)-17-oxo-15-phenyl-1-oxa-5,8,11,14-tetraazacycloheptadeca-4,7,10,13-tetraen-9-yl]propanimidic acid)

3D Structure for NP0314042 (n-(3,6-dihydroxyhexan-2-yl)-3-[2-(dodec-10-en-2-yl)-3,4,7,10,13-pentahydroxy-12-[2-(c-hydroxycarbonimidoyl)ethyl]-6-(hydroxymethyl)-17-oxo-15-phenyl-1-oxa-5,8,11,14-tetraazacycloheptadeca-4,7,10,13-tetraen-9-yl]propanimidic acid)