Np mrd loader

Showing NP-Card for Xentrivalpeptide I (NP0011138)

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Record Information
Version2.0
Created at2021-01-05 20:56:01 UTC
Updated at2021-07-15 17:08:04 UTC
NP-MRD IDNP0011138
Secondary Accession NumbersNone
Natural Product Identification
Common NameXentrivalpeptide I
Provided ByNPAtlasNPAtlas Logo
Description Xentrivalpeptide I is found in Xenorhabdus. Based on a literature review very few articles have been published on Xentrivalpeptide I.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0011138 (Xentrivalpeptide I)


  Mrv1652307012121373D          

130133  0  0  0  0            999 V2000
    4.7742    2.5045   -2.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841    1.0909   -2.2387 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2314    1.1446   -0.7815 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2971    1.8145    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397   -0.3181   -0.3331 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3032   -1.0160   -0.5649 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723   -1.2703    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8039   -0.8700    1.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4654   -1.9644    0.4134 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1345   -1.9663    1.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9133   -2.9413    2.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5691   -2.8711    3.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4299   -1.8437    4.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6659   -0.8631    3.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0130   -0.9433    2.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975   -0.8850   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795   -1.7273   -2.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902   -0.5205   -1.0748 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214   -1.0833   -1.9377 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.8490    2.2783   -2.0471 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3599    2.5889   -1.2214 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5942    4.0358   -1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950    4.6169   -2.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288    5.9476   -2.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    6.7682   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0011138 (Xentrivalpeptide I)

     RDKit          3D

130133  0  0  0  0  0  0  0  0999 V2000
    4.7742    2.5045   -2.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841    1.0909   -2.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314    1.1446   -0.7815 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2971    1.8145    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397   -0.3181   -0.3331 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3032   -1.0160   -0.5649 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723   -1.2703    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8039   -0.8700    1.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4654   -1.9644    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1345   -1.9663    1.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9133   -2.9413    2.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5691   -2.8711    3.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4299   -1.8437    4.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6659   -0.8631    3.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0130   -0.9433    2.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975   -0.8850   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795   -1.7273   -2.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902   -0.5205   -1.0748 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214   -1.0833   -1.9377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4091   -0.2540   -2.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034   -0.7810   -3.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263    0.8701   -2.2395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    2.2783   -2.0471 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3599    2.5889   -1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    4.0358   -1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950    4.6169   -2.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288    5.9476   -2.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    6.7682   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    6.2383   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583    4.8734   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607    3.0194   -1.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483    3.2592   -2.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521    3.5245   -0.4359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553    4.8896   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675    4.9640    0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590    3.7406    1.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    2.8725    0.8129 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.5690    0.6384    0.6850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0326    1.2667   -0.5588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0212    2.7993   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5134    0.7280   -1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1189   -0.7589    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2090   -0.8672    0.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -1.8811    1.4349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6383   -2.8619    1.2918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3898   -3.3544   -0.0617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9883   -2.3848   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6766   -4.1069   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076   -2.5201    2.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0144   -2.2515    3.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502   -2.4078    2.0875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084   -3.2687    1.9747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2095   -4.6009    1.3370 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1219   -5.3335    1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936   -5.3908    2.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.5012    1.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -2.4656    2.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282   -1.8781    0.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -2.2002   -1.1344 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5333   -3.5011   -1.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8044    2.8265   -2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9907    6.3902   -3.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237    7.8183   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992    6.8971    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0011138 (Xentrivalpeptide I)


  Mrv1652307012121373D          

130133  0  0  0  0            999 V2000
    4.7742    2.5045   -2.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841    1.0909   -2.2387 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2314    1.1446   -0.7815 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2971    1.8145    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397   -0.3181   -0.3331 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3032   -1.0160   -0.5649 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723   -1.2703    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8039   -0.8700    1.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4654   -1.9644    0.4134 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1345   -1.9663    1.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9133   -2.9413    2.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5691   -2.8711    3.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4299   -1.8437    4.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6659   -0.8631    3.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0130   -0.9433    2.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975   -0.8850   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795   -1.7273   -2.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902   -0.5205   -1.0748 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214   -1.0833   -1.9377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4091   -0.2540   -2.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034   -0.7810   -3.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263    0.8701   -2.2395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    2.2783   -2.0471 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3599    2.5889   -1.2214 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5942    4.0358   -1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950    4.6169   -2.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288    5.9476   -2.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    6.7682   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    6.2383   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583    4.8734   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607    3.0194   -1.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483    3.2592   -2.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521    3.5245   -0.4359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553    4.8896   -0.2849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7675    4.9640    0.9970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4590    3.7406    1.7464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6762    2.8725    0.8129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0955    1.4621    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280    0.6632    0.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2695    0.8157    1.1926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5690    0.6384    0.6850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0326    1.2667   -0.5588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0212    2.7993   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5134    0.7280   -1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1189   -0.7589    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2090   -0.8672    0.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -1.8811    1.4349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6383   -2.8619    1.2918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3898   -3.3544   -0.0617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9883   -2.3848   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6766   -4.1069   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076   -2.5201    2.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0144   -2.2515    3.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502   -2.4078    2.0875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084   -3.2687    1.9747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2095   -4.6009    1.3370 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1219   -5.3335    1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936   -5.3908    2.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.5012    1.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -2.4656    2.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282   -1.8781    0.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -2.2002   -1.1344 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5333   -3.5011   -1.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8044    2.8265   -2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028    2.4898   -3.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447    3.1568   -2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994    0.6470   -2.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4616    0.4606   -2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849    1.6567   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645    1.2724    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9091    1.9556    1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326    2.8319   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911   -0.2763    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6044   -1.3414   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761   -3.0253    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1483   -1.5146   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2365   -3.7467    2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3916   -3.6418    4.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9558   -1.7747    5.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3363   -0.0509    3.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1854   -0.1747    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904    0.1380   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068   -1.6490   -2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972    0.6773   -2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    2.7433   -3.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    2.1617   -1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712    2.1511   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200    4.0109   -3.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    6.3902   -3.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237    7.8183   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992    6.8971    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774    4.5206    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058    5.1096   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    5.6673   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8877    5.0797    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643    5.8916    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3782    3.1853    2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072    4.0168    2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    2.9370    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007    0.2357    2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1981    1.2451    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1565    1.0486   -0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0961    3.0910    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2143    3.2024   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5724    1.5746   -2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1541   -0.0690   -2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3470   -2.1506    2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467   -3.8233    1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620   -4.1761   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097   -2.8836   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0719   -3.3566   -2.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   -4.3092   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
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 63129  1  0  0  0  0
 63130  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011138

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H67N7O9/c1-10-29(8)39(49-35(55)25-32-20-15-12-16-21-32)44(59)53-40-30(9)63-47(62)38(28(6)7)52-43(58)37(27(4)5)51-42(57)36(26(2)3)50-41(56)34-22-17-23-54(34)46(61)33(48-45(40)60)24-31-18-13-11-14-19-31/h11-16,18-21,26-30,33-34,36-40H,10,17,22-25H2,1-9H3,(H,48,60)(H,49,55)(H,50,56)(H,51,57)(H,52,58)(H,53,59)/t29-,30+,33+,34-,36-,37-,38-,39-,40-/m0/s1

> <INCHI_KEY>
WUAZBFIPYKXGNS-DKTBIUJPSA-N

> <FORMULA>
C47H67N7O9

> <MOLECULAR_WEIGHT>
874.093

> <EXACT_MASS>
873.500026765

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
94.07062651446725

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-N-[(3S,6S,9S,12R,13S,16R,21aS)-16-benzyl-12-methyl-1,4,7,10,14,17-hexaoxo-3,6,9-tris(propan-2-yl)-icosahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-3-methyl-2-(2-phenylacetamido)pentanamide

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.8130388023333324

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.866935821803262

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.458957076130478

> <JCHEM_PKA_STRONGEST_BASIC>
-2.161953775287687

> <JCHEM_POLAR_SURFACE_AREA>
221.20999999999998

> <JCHEM_REFRACTIVITY>
233.8092000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-N-[(3S,6S,9S,12R,13S,16R,21aS)-16-benzyl-3,6,9-triisopropyl-12-methyl-1,4,7,10,14,17-hexaoxo-tetradecahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-3-methyl-2-(2-phenylacetamido)pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0011138 (Xentrivalpeptide I)

     RDKit          3D

130133  0  0  0  0  0  0  0  0999 V2000
    4.7742    2.5045   -2.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841    1.0909   -2.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314    1.1446   -0.7815 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2971    1.8145    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397   -0.3181   -0.3331 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3032   -1.0160   -0.5649 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723   -1.2703    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8039   -0.8700    1.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4654   -1.9644    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1345   -1.9663    1.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9133   -2.9413    2.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5691   -2.8711    3.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4299   -1.8437    4.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0011138 (Xentrivalpeptide I)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       4.774   2.505  -2.762  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.584   1.091  -2.239  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.231   1.145  -0.782  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.297   1.815   0.051  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.040  -0.318  -0.333  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.303  -1.016  -0.565  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.172  -1.270   0.536  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.804  -0.870   1.687  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.465  -1.964   0.413  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.134  -1.966   1.757  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.913  -2.941   2.708  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.569  -2.871   3.934  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.430  -1.844   4.199  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.666  -0.863   3.270  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.013  -0.943   2.064  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.998  -0.885  -1.184  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.280  -1.727  -2.061  0.00  0.00           O+0
HETATM   18  N   UNK     0       1.590  -0.521  -1.075  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.621  -1.083  -1.938  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.409  -0.254  -2.551  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.703  -0.781  -3.743  0.00  0.00           O+0
HETATM   22  N   UNK     0      -1.126   0.870  -2.240  0.00  0.00           N+0
HETATM   23  C   UNK     0      -0.849   2.278  -2.047  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.360   2.589  -1.221  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.594   4.036  -1.163  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.195   4.617  -2.293  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.529   5.948  -2.361  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.272   6.768  -1.286  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.685   6.238  -0.158  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.358   4.873  -0.127  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.061   3.019  -1.671  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.848   3.259  -2.694  0.00  0.00           O+0
HETATM   33  N   UNK     0      -2.552   3.525  -0.436  0.00  0.00           N+0
HETATM   34  C   UNK     0      -3.055   4.890  -0.285  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.768   4.964   0.997  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.459   3.741   1.746  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.676   2.873   0.813  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.095   1.462   0.865  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.128   0.663   0.532  0.00  0.00           O+0
HETATM   40  N   UNK     0      -4.269   0.816   1.193  0.00  0.00           N+0
HETATM   41  C   UNK     0      -5.569   0.638   0.685  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.033   1.267  -0.559  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.021   2.799  -0.553  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.513   0.728  -1.850  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.119  -0.759   0.779  0.00  0.00           C+0
HETATM   46  O   UNK     0      -7.209  -0.867   0.075  0.00  0.00           O+0
HETATM   47  N   UNK     0      -5.716  -1.881   1.435  0.00  0.00           N+0
HETATM   48  C   UNK     0      -4.638  -2.862   1.292  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.390  -3.354  -0.062  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.988  -2.385  -1.116  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.677  -4.107  -0.489  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.508  -2.520   2.172  0.00  0.00           C+0
HETATM   53  O   UNK     0      -4.014  -2.252   3.374  0.00  0.00           O+0
HETATM   54  N   UNK     0      -2.150  -2.408   2.087  0.00  0.00           N+0
HETATM   55  C   UNK     0      -1.008  -3.269   1.975  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.210  -4.601   1.337  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.122  -5.333   1.362  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.194  -5.391   2.128  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.110  -2.501   1.364  0.00  0.00           C+0
HETATM   60  O   UNK     0       1.191  -2.466   2.005  0.00  0.00           O+0
HETATM   61  O   UNK     0      -0.028  -1.878   0.192  0.00  0.00           O+0
HETATM   62  C   UNK     0      -0.095  -2.200  -1.134  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.533  -3.501  -1.558  0.00  0.00           C+0
HETATM   64  H   UNK     0       5.804   2.826  -2.519  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.603   2.490  -3.858  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.045   3.157  -2.244  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.699   0.647  -2.770  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.462   0.461  -2.454  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.285   1.657  -0.621  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.264   1.272   0.028  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.909   1.956   1.072  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.433   2.832  -0.385  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.791  -0.276   0.722  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.604  -1.341  -1.501  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.276  -3.025   0.106  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.148  -1.515  -0.333  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.237  -3.747   2.493  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.392  -3.642   4.687  0.00  0.00           H+0
HETATM   79  H   UNK     0       9.956  -1.775   5.168  0.00  0.00           H+0
HETATM   80  H   UNK     0      10.336  -0.051   3.461  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.185  -0.175   1.305  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.390   0.138  -0.326  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.207  -1.649  -2.755  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.197   0.677  -2.125  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.540   2.743  -3.067  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.274   2.162  -1.737  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.271   2.151  -0.188  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.420   4.011  -3.172  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.991   6.390  -3.229  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.524   7.818  -1.312  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.499   6.897   0.657  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.077   4.521   0.767  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.806   5.110  -1.101  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.259   5.667  -0.380  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.888   5.080   0.802  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.464   5.892   1.595  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.378   3.185   2.097  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.907   4.017   2.681  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.602   2.937   1.263  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.201   0.236   2.150  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.198   1.245   1.495  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.157   1.049  -0.615  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.096   3.091   0.488  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.214   3.202  -1.152  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.964   3.210  -1.034  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.494   0.375  -1.726  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.572   1.575  -2.600  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.154  -0.069  -2.293  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.347  -2.151   2.293  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.047  -3.823   1.820  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.662  -4.176  -0.039  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.410  -2.884  -1.949  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.424  -1.510  -0.753  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.903  -2.011  -1.614  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.697  -5.080   0.009  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.576  -3.486  -0.320  0.00  0.00           H+0
HETATM  117  H   UNK     0      -5.641  -4.306  -1.590  0.00  0.00           H+0
HETATM  118  H   UNK     0      -1.798  -1.371   2.158  0.00  0.00           H+0
HETATM  119  H   UNK     0      -0.632  -3.550   3.029  0.00  0.00           H+0
HETATM  120  H   UNK     0      -1.451  -4.494   0.261  0.00  0.00           H+0
HETATM  121  H   UNK     0       0.979  -4.669   1.379  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.159  -6.041   2.238  0.00  0.00           H+0
HETATM  123  H   UNK     0       0.191  -5.993   0.476  0.00  0.00           H+0
HETATM  124  H   UNK     0      -2.965  -5.916   1.493  0.00  0.00           H+0
HETATM  125  H   UNK     0      -2.706  -4.771   2.921  0.00  0.00           H+0
HETATM  126  H   UNK     0      -1.688  -6.208   2.700  0.00  0.00           H+0
HETATM  127  H   UNK     0      -1.154  -2.232  -1.455  0.00  0.00           H+0
HETATM  128  H   UNK     0       1.072  -3.357  -2.523  0.00  0.00           H+0
HETATM  129  H   UNK     0      -0.186  -4.309  -1.745  0.00  0.00           H+0
HETATM  130  H   UNK     0       1.294  -3.835  -0.828  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2    1    3   67   68                                             
CONECT    3    2    4    5   69                                             
CONECT    4    3   70   71   72                                             
CONECT    5    3    6   16   73                                             
CONECT    6    5    7   74                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   75   76                                             
CONECT   10    9   11   15                                                  
CONECT   11   10   12   77                                                  
CONECT   12   11   13   78                                                  
CONECT   13   12   14   79                                                  
CONECT   14   13   15   80                                                  
CONECT   15   14   10   81                                                  
CONECT   16    5   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   82                                                  
CONECT   19   18   20   62   83                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   84                                                  
CONECT   23   22   24   31   85                                             
CONECT   24   23   25   86   87                                             
CONECT   25   24   26   30                                                  
CONECT   26   25   27   88                                                  
CONECT   27   26   28   89                                                  
CONECT   28   27   29   90                                                  
CONECT   29   28   30   91                                                  
CONECT   30   29   25   92                                                  
CONECT   31   23   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   37                                                  
CONECT   34   33   35   93   94                                             
CONECT   35   34   36   95   96                                             
CONECT   36   35   37   97   98                                             
CONECT   37   36   38   33   99                                             
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41  100                                                  
CONECT   41   40   42   45  101                                             
CONECT   42   41   43   44  102                                             
CONECT   43   42  103  104  105                                             
CONECT   44   42  106  107  108                                             
CONECT   45   41   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48  109                                                  
CONECT   48   47   49   52  110                                             
CONECT   49   48   50   51  111                                             
CONECT   50   49  112  113  114                                             
CONECT   51   49  115  116  117                                             
CONECT   52   48   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55  118                                                  
CONECT   55   54   56   59  119                                             
CONECT   56   55   57   58  120                                             
CONECT   57   56  121  122  123                                             
CONECT   58   56  124  125  126                                             
CONECT   59   55   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   63   19  127                                             
CONECT   63   62  128  129  130                                             
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    2                                                            
CONECT   68    2                                                            
CONECT   69    3                                                            
CONECT   70    4                                                            
CONECT   71    4                                                            
CONECT   72    4                                                            
CONECT   73    5                                                            
CONECT   74    6                                                            
CONECT   75    9                                                            
CONECT   76    9                                                            
CONECT   77   11                                                            
CONECT   78   12                                                            
CONECT   79   13                                                            
CONECT   80   14                                                            
CONECT   81   15                                                            
CONECT   82   18                                                            
CONECT   83   19                                                            
CONECT   84   22                                                            
CONECT   85   23                                                            
CONECT   86   24                                                            
CONECT   87   24                                                            
CONECT   88   26                                                            
CONECT   89   27                                                            
CONECT   90   28                                                            
CONECT   91   29                                                            
CONECT   92   30                                                            
CONECT   93   34                                                            
CONECT   94   34                                                            
CONECT   95   35                                                            
CONECT   96   35                                                            
CONECT   97   36                                                            
CONECT   98   36                                                            
CONECT   99   37                                                            
CONECT  100   40                                                            
CONECT  101   41                                                            
CONECT  102   42                                                            
CONECT  103   43                                                            
CONECT  104   43                                                            
CONECT  105   43                                                            
CONECT  106   44                                                            
CONECT  107   44                                                            
CONECT  108   44                                                            
CONECT  109   47                                                            
CONECT  110   48                                                            
CONECT  111   49                                                            
CONECT  112   50                                                            
CONECT  113   50                                                            
CONECT  114   50                                                            
CONECT  115   51                                                            
CONECT  116   51                                                            
CONECT  117   51                                                            
CONECT  118   54                                                            
CONECT  119   55                                                            
CONECT  120   56                                                            
CONECT  121   57                                                            
CONECT  122   57                                                            
CONECT  123   57                                                            
CONECT  124   58                                                            
CONECT  125   58                                                            
CONECT  126   58                                                            
CONECT  127   62                                                            
CONECT  128   63                                                            
CONECT  129   63                                                            
CONECT  130   63                                                            
MASTER        0    0    0    0    0    0    0    0  130    0  266    0
END
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3D PDB for NP0011138 (Xentrivalpeptide I)

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SMILES for NP0011138 (Xentrivalpeptide I)
[H]N(C(=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
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INCHI for NP0011138 (Xentrivalpeptide I)
InChI=1S/C47H67N7O9/c1-10-29(8)39(49-35(55)25-32-20-15-12-16-21-32)44(59)53-40-30(9)63-47(62)38(28(6)7)52-43(58)37(27(4)5)51-42(57)36(26(2)3)50-41(56)34-22-17-23-54(34)46(61)33(48-45(40)60)24-31-18-13-11-14-19-31/h11-16,18-21,26-30,33-34,36-40H,10,17,22-25H2,1-9H3,(H,48,60)(H,49,55)(H,50,56)(H,51,57)(H,52,58)(H,53,59)/t29-,30+,33+,34-,36-,37-,38-,39-,40-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S)-N-[(3S,6S,9S,12R,13S,16R,21AS)-16-benzyl-1,4,7,14-tetrahydroxy-12-methyl-10,17-dioxo-3,6,9-tris(propan-2-yl)-3H,6H,9H,10H,12H,13H,16H,17H,19H,20H,21H,21ah-pyrrolo[2,1-L]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylpentanimidateGenerator
Chemical FormulaC47H67N7O9
Average Mass874.0930 Da
Monoisotopic Mass873.50003 Da
IUPAC Name(2S,3S)-N-[(3S,6S,9S,12R,13S,16R,21aS)-16-benzyl-12-methyl-1,4,7,10,14,17-hexaoxo-3,6,9-tris(propan-2-yl)-icosahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-3-methyl-2-(2-phenylacetamido)pentanamide
Traditional Name(2S,3S)-N-[(3S,6S,9S,12R,13S,16R,21aS)-16-benzyl-3,6,9-triisopropyl-12-methyl-1,4,7,10,14,17-hexaoxo-tetradecahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-3-methyl-2-(2-phenylacetamido)pentanamide
CAS Registry NumberNot Available
SMILES
CCC(C)[C@H](NC(=O)CC1=CC=CC=C1)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC1=O)C(C)C)C(C)C)C(C)C
InChI Identifier
InChI=1S/C47H67N7O9/c1-10-29(8)39(49-35(55)25-32-20-15-12-16-21-32)44(59)53-40-30(9)63-47(62)38(28(6)7)52-43(58)37(27(4)5)51-42(57)36(26(2)3)50-41(56)34-22-17-23-54(34)46(61)33(48-45(40)60)24-31-18-13-11-14-19-31/h11-16,18-21,26-30,33-34,36-40H,10,17,22-25H2,1-9H3,(H,48,60)(H,49,55)(H,50,56)(H,51,57)(H,52,58)(H,53,59)/t29?,30-,33-,34+,36+,37+,38+,39+,40+/m1/s1
InChI KeyWUAZBFIPYKXGNS-DKTBIUJPSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
XenorhabdusNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.59ALOGPS
logP3.81ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)11.46ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area221.21 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity233.81 m³·mol⁻¹ChemAxon
Polarizability94.07 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA005304  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78440135  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139584570  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References