NP-MRD: Showing NP-Card for (4e)-n-{[({[(1s)-1-{[(1s)-1-[(2-aminoacetyl)(2-aminobutanoyl)carbamoyl]-3-methylbutyl](1-hydroxy-4-methylpentan-2-yl)carbamoyl}-3-methylbutyl]-c-hydroxycarbonimidoyl}methyl)-c-hydroxycarbonimidoyl]methyl}dec-4-enimidic acid (NP0159751)

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Record Information

Version

2.0

Created at

2022-09-02 17:33:32 UTC

Updated at

2022-09-02 17:33:32 UTC

NP-MRD ID

NP0159751

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4e)-n-{[({[(1s)-1-{[(1s)-1-[(2-aminoacetyl)(2-aminobutanoyl)carbamoyl]-3-methylbutyl](1-hydroxy-4-methylpentan-2-yl)carbamoyl}-3-methylbutyl]-c-hydroxycarbonimidoyl}methyl)-c-hydroxycarbonimidoyl]methyl}dec-4-enimidic acid

Description

Trichodecenin II belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. (4e)-n-{[({[(1s)-1-{[(1s)-1-[(2-aminoacetyl)(2-aminobutanoyl)carbamoyl]-3-methylbutyl](1-hydroxy-4-methylpentan-2-yl)carbamoyl}-3-methylbutyl]-c-hydroxycarbonimidoyl}methyl)-c-hydroxycarbonimidoyl]methyl}dec-4-enimidic acid is found in Trichoderma viride. (4e)-n-{[({[(1s)-1-{[(1s)-1-[(2-aminoacetyl)(2-aminobutanoyl)carbamoyl]-3-methylbutyl](1-hydroxy-4-methylpentan-2-yl)carbamoyl}-3-methylbutyl]-c-hydroxycarbonimidoyl}methyl)-c-hydroxycarbonimidoyl]methyl}dec-4-enimidic acid was first documented in 1994 (PMID: 8004694). Based on a literature review very few articles have been published on Trichodecenin II.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022219332D          

 53 52  0  0  1  0            999 V2000
    1.1862   -5.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862   -5.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -4.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -2.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   -2.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    0.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    0.2724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    1.0974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    2.7474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7026    2.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    1.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7599    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2249    5.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    6.0474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    4.8099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
 10 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  1  0  0  0  0
 18 19  1  4  0  0  0
 18 20  2  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  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
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 36 28  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

122121  0  0  0  0  0  0  0  0999 V2000
   15.7327    0.1691    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4795    0.9977    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    0.4651   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8990   -0.9326    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7230   -1.4154   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5689   -0.4811   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3800   -0.8625    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2682    0.1206    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0830   -0.2480   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    0.8132   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4367    0.8792    0.8304 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7134    1.6235   -1.3255 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989    2.6233   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    1.8554   -1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581    1.1143   -2.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001    1.8580   -0.2470 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361    1.9037    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    1.8265    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943    3.0330   -0.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218    0.7520   -0.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886   -0.4551   -0.2628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4588   -1.3715    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8852   -2.7802    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283   -3.4939   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349   -3.5984    2.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942   -0.1906   -0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -0.1171   -2.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571    0.0379   -0.2830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270    0.0159    1.1341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9451    1.1749    1.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293    1.0622    3.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0262   -0.9415    2.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3209   -1.5100    2.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3726   -0.4639    2.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9435   -2.5039    1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3561    0.4166   -1.2949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6348   -0.7095   -2.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1136   -2.0172   -2.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081   -2.9187   -1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1589   -2.7866   -3.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5511    1.1670   -1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4395    0.1381   -0.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3427    2.2494   -1.3216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9250    3.5562   -1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8675    4.4431   -1.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5858    4.1201   -1.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983    3.3193   -1.1765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7654    2.1756   -1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3144    3.4048   -1.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7494    1.1457   -0.9846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5221    0.0022   -1.8636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9991    0.6051    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4025    1.7868    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0238    0.2308   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5516   -0.8561    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5360    0.6229    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2384    1.1075    1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7232    2.0226    0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4696    1.1899    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5790    0.4286   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7508   -1.6350    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5974   -0.8578    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4137   -2.4331   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0206   -1.4239   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6391    0.5903   -0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2215   -1.8948    0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9368    0.1970    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6027    1.1503   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7325   -1.2349   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3964   -0.2925   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862    1.6742    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120    3.0260   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710    3.4489   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961    0.1289   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    1.1236    1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7113    2.8761    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    3.8922    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401   -0.9220   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874   -1.3973    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -0.8956    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469   -2.8955    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744   -4.4665   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022   -2.8983   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134   -3.7502   -0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415   -4.2286    1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922   -4.2206    2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8602    1.1333    1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009    2.1575    1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315    1.4390    3.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727   -0.6741    3.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3417   -1.8786    1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1930   -2.0514    3.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3276   -1.0012    2.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4876    0.3333    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1570   -0.0553    3.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8405   -2.9660    2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2700   -3.3791    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2480   -2.0873    0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379    0.9757   -2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8020   -0.8021   -3.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4519   -0.2450   -3.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1764   -2.1102   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7752   -3.8502   -0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122   -3.1119   -1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720   -2.3635   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8900   -2.3215   -4.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979   -2.6757   -3.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3050   -3.8321   -3.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895    4.4666   -2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6004    5.0431   -0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8562    2.7970   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7527    3.9561   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7876    1.5218   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0174    0.0909   -2.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9129   -0.8791   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3119   -0.0897    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9846   -0.0069    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4365    2.0733    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7705    2.6502    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2981    1.5373    2.3021 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  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
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 21 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 28 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 36 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 43 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  0
  5 64  1  0
  6 65  1  0
  7 66  1  0
  8 67  1  0
  8 68  1  0
  9 69  1  0
  9 70  1  0
 11 71  1  0
 13 72  1  0
 13 73  1  0
 15 74  1  0
 17 75  1  0
 17 76  1  0
 19 77  1  0
 21 78  1  6
 22 79  1  0
 22 80  1  0
 23 81  1  0
 24 82  1  0
 24 83  1  0
 24 84  1  0
 25 85  1  0
 25 86  1  0
 25 87  1  0
 29 88  1  6
 30 89  1  0
 30 90  1  0
 31 91  1  0
 32 92  1  0
 32 93  1  0
 33 94  1  0
 34 95  1  0
 34 96  1  0
 34 97  1  0
 35 98  1  0
 35 99  1  0
 35100  1  0
 36101  1  6
 37102  1  0
 37103  1  0
 38104  1  0
 39105  1  0
 39106  1  0
 39107  1  0
 40108  1  0
 40109  1  0
 40110  1  0
 46111  1  0
 46112  1  0
 47113  1  0
 47114  1  0
 50115  1  6
 51116  1  0
 51117  1  0
 52118  1  0
 52119  1  0
 53120  1  0
 53121  1  0
 53122  1  0
M  END


  Mrv1652309022219332D          

 53 52  0  0  1  0            999 V2000
    1.1862   -5.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862   -5.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -4.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -2.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   -2.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    0.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    0.2724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    1.0974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    2.7474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7026    2.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    1.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7599    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2249    5.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    6.0474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    4.8099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
 10 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  1  0  0  0  0
 18 19  1  4  0  0  0
 18 20  2  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  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
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 36 28  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0159751

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C\CCC(O)=NCC(O)=NCC(O)=N[C@@H](CC(C)C)C(=O)N(C(CO)CC(C)C)[C@@H](CC(C)C)C(=O)N(C(=O)CN)C(=O)C(N)CC

> <INCHI_IDENTIFIER>
InChI=1S/C38H69N7O8/c1-9-11-12-13-14-15-16-17-32(47)41-22-33(48)42-23-34(49)43-30(19-26(5)6)37(52)44(28(24-46)18-25(3)4)31(20-27(7)8)38(53)45(35(50)21-39)36(51)29(40)10-2/h14-15,25-31,46H,9-13,16-24,39-40H2,1-8H3,(H,41,47)(H,42,48)(H,43,49)/b15-14+/t28?,29?,30-,31-/m0/s1

> <INCHI_KEY>
FZTHWZQMFXWWRP-UIWIRWKRSA-N

> <FORMULA>
C38H69N7O8

> <MOLECULAR_WEIGHT>
752.011

> <EXACT_MASS>
751.52076221

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
83.46839045834791

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-N-{[({[(1S)-1-{[(1S)-1-[(2-aminoacetyl)(2-aminobutanoyl)carbamoyl]-3-methylbutyl](1-hydroxy-4-methylpentan-2-yl)carbamoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]methyl}dec-4-enimidic acid

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
0.5827714771319623

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
4.65333012140512

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8352467567687754

> <JCHEM_PKA_STRONGEST_BASIC>
6.933883219456385

> <JCHEM_POLAR_SURFACE_AREA>
244.8

> <JCHEM_REFRACTIVITY>
205.68100000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-N-{[({[(1S)-1-{[(1S)-1-[(2-aminoacetyl)(2-aminobutanoyl)carbamoyl]-3-methylbutyl](1-hydroxy-4-methylpentan-2-yl)carbamoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]methyl}dec-4-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       2.214 -11.042   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.214  -9.502   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.548  -8.732   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.548  -7.192   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.882  -6.422   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.882  -4.882   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.215  -4.112   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.215  -2.572   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.549  -1.802   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.549  -0.262   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.215   0.508   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       8.883   0.508   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       8.883   2.048   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.216   2.818   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.216   4.358   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      11.550   2.048   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      12.884   2.818   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.884   4.358   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.550   5.128   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      14.217   5.128   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.645   5.423   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      15.551   8.978   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      16.885   6.668   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      16.885   5.128   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.218   4.358   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      18.218   2.818   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      15.551   4.358   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.551   2.818   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.885   2.048   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.217   2.048   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.218   8.978   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.885   9.748   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.353   9.909   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.885  11.288   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      19.552   5.128   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0      20.886   7.438   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      20.886   8.978   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      19.552   9.748   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      22.219   9.748   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      22.219  11.288   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      22.219   5.128   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      23.553   8.978   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+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   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   36                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   28   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   48                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46                                                            
CONECT   48   43   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  104    0
END

View in JSmol

Synonyms

Value	Source
4-Decenoyl-gly-gly-leu-aib-gly-leu-lol	MeSH
4-Decenoyl-glycyl-glycyl-leucyl-2-methylalanyl-glycyl-leucyl-leucinol	MeSH
Trichodecenin-II	MeSH

Chemical Formula

C₃₈H₆₉N₇O₈

Average Mass

752.0110 Da

Monoisotopic Mass

751.52076 Da

IUPAC Name

(4E)-N-{[({[(1S)-1-{[(1S)-1-[(2-aminoacetyl)(2-aminobutanoyl)carbamoyl]-3-methylbutyl](1-hydroxy-4-methylpentan-2-yl)carbamoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]methyl}dec-4-enimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCC\C=C\CCC(O)=NCC(O)=NCC(O)=N[C@@H](CC(C)C)C(=O)N(C(CO)CC(C)C)[C@@H](CC(C)C)C(=O)N(C(=O)CN)C(=O)C(N)CC

InChI Identifier

InChI=1S/C38H69N7O8/c1-9-11-12-13-14-15-16-17-32(47)41-22-33(48)42-23-34(49)43-30(19-26(5)6)37(52)44(28(24-46)18-25(3)4)31(20-27(7)8)38(53)45(35(50)21-39)36(51)29(40)10-2/h14-15,25-31,46H,9-13,16-24,39-40H2,1-8H3,(H,41,47)(H,42,48)(H,43,49)/b15-14+/t28?,29?,30-,31-/m0/s1

InChI Key

FZTHWZQMFXWWRP-UIWIRWKRSA-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
Trichoderma viride	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Fatty amide
Fatty acyl
N-acyl-amine
Carboxylic acid imide, n-substituted
Carboxylic acid imide
Dicarboximide
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Primary amine
Organic nitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Alcohol
Carbonyl group
Amine
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	3.11	ALOGPS
logP	0.58	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	3.84	ChemAxon
pKa (Strongest Basic)	6.93	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	244.8 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	205.68 m³·mol⁻¹	ChemAxon
Polarizability	83.47 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4947628

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6443655

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fujita T, Wada S, Iida A, Nishimura T, Kanai M, Toyama N: Fungal metabolites. XIII. Isolation and structural elucidation of new peptaibols, trichodecenins-I and -II, from Trichoderma viride. Chem Pharm Bull (Tokyo). 1994 Mar;42(3):489-94. doi: 10.1248/cpb.42.489. [PubMed:8004694 ]
LOTUS database [Link]

Showing NP-Card for (4e)-n-{[({[(1s)-1-{[(1s)-1-[(2-aminoacetyl)(2-aminobutanoyl)carbamoyl]-3-methylbutyl](1-hydroxy-4-methylpentan-2-yl)carbamoyl}-3-methylbutyl]-c-hydroxycarbonimidoyl}methyl)-c-hydroxycarbonimidoyl]methyl}dec-4-enimidic acid (NP0159751)

MOL for NP0159751 ((4e)-n-{[({[(1s)-1-{[(1s)-1-[(2-aminoacetyl)(2-aminobutanoyl)carbamoyl]-3-methylbutyl](1-hydroxy-4-methylpentan-2-yl)carbamoyl}-3-methylbutyl]-c-hydroxycarbonimidoyl}methyl)-c-hydroxycarbonimidoyl]methyl}dec-4-enimidic acid)

3D MOL for NP0159751 ((4e)-n-{[({[(1s)-1-{[(1s)-1-[(2-aminoacetyl)(2-aminobutanoyl)carbamoyl]-3-methylbutyl](1-hydroxy-4-methylpentan-2-yl)carbamoyl}-3-methylbutyl]-c-hydroxycarbonimidoyl}methyl)-c-hydroxycarbonimidoyl]methyl}dec-4-enimidic acid)

3D SDF for NP0159751 ((4e)-n-{[({[(1s)-1-{[(1s)-1-[(2-aminoacetyl)(2-aminobutanoyl)carbamoyl]-3-methylbutyl](1-hydroxy-4-methylpentan-2-yl)carbamoyl}-3-methylbutyl]-c-hydroxycarbonimidoyl}methyl)-c-hydroxycarbonimidoyl]methyl}dec-4-enimidic acid)

3D-SDF for NP0159751 ((4e)-n-{[({[(1s)-1-{[(1s)-1-[(2-aminoacetyl)(2-aminobutanoyl)carbamoyl]-3-methylbutyl](1-hydroxy-4-methylpentan-2-yl)carbamoyl}-3-methylbutyl]-c-hydroxycarbonimidoyl}methyl)-c-hydroxycarbonimidoyl]methyl}dec-4-enimidic acid)

PDB for NP0159751 ((4e)-n-{[({[(1s)-1-{[(1s)-1-[(2-aminoacetyl)(2-aminobutanoyl)carbamoyl]-3-methylbutyl](1-hydroxy-4-methylpentan-2-yl)carbamoyl}-3-methylbutyl]-c-hydroxycarbonimidoyl}methyl)-c-hydroxycarbonimidoyl]methyl}dec-4-enimidic acid)

3D PDB for NP0159751 ((4e)-n-{[({[(1s)-1-{[(1s)-1-[(2-aminoacetyl)(2-aminobutanoyl)carbamoyl]-3-methylbutyl](1-hydroxy-4-methylpentan-2-yl)carbamoyl}-3-methylbutyl]-c-hydroxycarbonimidoyl}methyl)-c-hydroxycarbonimidoyl]methyl}dec-4-enimidic acid)

SMILES for NP0159751 ((4e)-n-{[({[(1s)-1-{[(1s)-1-[(2-aminoacetyl)(2-aminobutanoyl)carbamoyl]-3-methylbutyl](1-hydroxy-4-methylpentan-2-yl)carbamoyl}-3-methylbutyl]-c-hydroxycarbonimidoyl}methyl)-c-hydroxycarbonimidoyl]methyl}dec-4-enimidic acid)

INCHI for NP0159751 ((4e)-n-{[({[(1s)-1-{[(1s)-1-[(2-aminoacetyl)(2-aminobutanoyl)carbamoyl]-3-methylbutyl](1-hydroxy-4-methylpentan-2-yl)carbamoyl}-3-methylbutyl]-c-hydroxycarbonimidoyl}methyl)-c-hydroxycarbonimidoyl]methyl}dec-4-enimidic acid)

Structure for NP0159751 ((4e)-n-{[({[(1s)-1-{[(1s)-1-[(2-aminoacetyl)(2-aminobutanoyl)carbamoyl]-3-methylbutyl](1-hydroxy-4-methylpentan-2-yl)carbamoyl}-3-methylbutyl]-c-hydroxycarbonimidoyl}methyl)-c-hydroxycarbonimidoyl]methyl}dec-4-enimidic acid)

3D Structure for NP0159751 ((4e)-n-{[({[(1s)-1-{[(1s)-1-[(2-aminoacetyl)(2-aminobutanoyl)carbamoyl]-3-methylbutyl](1-hydroxy-4-methylpentan-2-yl)carbamoyl}-3-methylbutyl]-c-hydroxycarbonimidoyl}methyl)-c-hydroxycarbonimidoyl]methyl}dec-4-enimidic acid)