NP-MRD: Showing NP-Card for 12-epi-hapalindole J isonitrile (NP0007199)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 04:03:27 UTC

Updated at

2021-07-15 16:56:56 UTC

NP-MRD ID

NP0007199

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-epi-hapalindole J isonitrile

Provided By

NPAtlas

Description

12-EPI-HAPALINDOLE J ISONITRILE is also known as 12-hapalindole J isonitrile. 12-epi-hapalindole J isonitrile is found in Fischerella, Fischerella ambigua, Fischerella sp. and Hapalosiphon delicatulus. 12-epi-hapalindole J isonitrile was first documented in 2007 (PMID: 17686499). Based on a literature review very few articles have been published on 12-EPI-HAPALINDOLE J ISONITRILE.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118383D          

 47 50  0  0  0  0            999 V2000
   -1.9604    2.9731    0.7833 C   0  5  0  0  0  3  0  0  0  0  0  0
   -1.7270    1.8541    0.5759 N   0  3  0  0  0  4  0  0  0  0  0  0
   -1.4694    0.5189    0.3610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4603    0.2691   -0.7399 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5027    1.3527   -0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    2.6731   -1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132    3.2434   -1.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901    2.3264   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156    2.3024   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    1.1242    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103   -0.0456    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795   -0.0082    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    1.1682   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394   -1.1969    0.1029 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3692   -1.6357    1.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571   -2.3149   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -1.0946   -0.5674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8760   -1.9478    0.1821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3038   -1.6786   -0.1837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7248   -0.2486   -0.0798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1970    0.2573   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209    0.0112    0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6510    0.4834    2.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648    0.0073    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    0.3235   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    3.1767   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724    4.2333   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954    3.2206   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    1.1501    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008   -0.9092    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312   -2.7111    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163   -0.9536    2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397   -1.5707    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -2.4009   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -2.0611   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -3.2745   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994   -1.5439   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740   -3.0141   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100   -1.9651    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -2.2955    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -2.0346   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179    0.2397   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674   -0.4715   -2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910    1.2840   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8746   -0.1881    0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676    0.6699    2.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527    0.7022    2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  2  3  0  0  0
 20  3  1  0  0  0  0
 17  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13  8  1  0  0  0  0
  3 24  1  1  0  0  0
  4 25  1  6  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  6  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   -1.9604    2.9731    0.7833 C   0  0  0  0  0  3  0  0  0  0  0  0
   -1.7270    1.8541    0.5759 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.4694    0.5189    0.3610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4603    0.2691   -0.7399 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5027    1.3527   -0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    2.6731   -1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132    3.2434   -1.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901    2.3264   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156    2.3024   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    1.1242    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103   -0.0456    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795   -0.0082    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    1.1682   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394   -1.1969    0.1029 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3692   -1.6357    1.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571   -2.3149   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -1.0946   -0.5674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8760   -1.9478    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038   -1.6786   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -0.2486   -0.0798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1970    0.2573   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209    0.0112    0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6510    0.4834    2.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648    0.0073    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    0.3235   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    3.1767   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724    4.2333   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954    3.2206   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    1.1501    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008   -0.9092    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312   -2.7111    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163   -0.9536    2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397   -1.5707    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -2.4009   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -2.0611   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -3.2745   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994   -1.5439   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740   -3.0141   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100   -1.9651    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -2.2955    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -2.0346   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179    0.2397   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674   -0.4715   -2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910    1.2840   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8746   -0.1881    0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676    0.6699    2.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527    0.7022    2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  1
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  1
 22 23  2  3
 20  3  1  0
 17  4  1  0
 13  5  1  0
 13  8  1  0
  3 24  1  1
  4 25  1  6
  6 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  6
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
M  CHG  2   1  -1   2   1
M  END


  Mrv1652306242118383D          

 47 50  0  0  0  0            999 V2000
   -1.9604    2.9731    0.7833 C   0  5  0  0  0  3  0  0  0  0  0  0
   -1.7270    1.8541    0.5759 N   0  3  0  0  0  4  0  0  0  0  0  0
   -1.4694    0.5189    0.3610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4603    0.2691   -0.7399 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5027    1.3527   -0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    2.6731   -1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132    3.2434   -1.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901    2.3264   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156    2.3024   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    1.1242    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103   -0.0456    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795   -0.0082    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    1.1682   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394   -1.1969    0.1029 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3692   -1.6357    1.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571   -2.3149   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -1.0946   -0.5674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8760   -1.9478    0.1821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3038   -1.6786   -0.1837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7248   -0.2486   -0.0798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1970    0.2573   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209    0.0112    0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6510    0.4834    2.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648    0.0073    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    0.3235   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    3.1767   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724    4.2333   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954    3.2206   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    1.1501    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008   -0.9092    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312   -2.7111    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163   -0.9536    2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397   -1.5707    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -2.4009   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -2.0611   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -3.2745   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994   -1.5439   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740   -3.0141   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100   -1.9651    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -2.2955    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -2.0346   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179    0.2397   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674   -0.4715   -2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910    1.2840   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8746   -0.1881    0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676    0.6699    2.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527    0.7022    2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  2  3  0  0  0
 20  3  1  0  0  0  0
 17  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13  8  1  0  0  0  0
  3 24  1  1  0  0  0
  4 25  1  6  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  6  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
NP0007199

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])[C@]([H])(C3=C([H])N([H])C4=C([H])C([H])=C([H])C(=C34)C2(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])[N+]#[C-]

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18-,19+,21+/m0/s1

> <INCHI_KEY>
SLUFHMQYBPOTFZ-XJRBWHPUSA-N

> <FORMULA>
C21H24N2

> <MOLECULAR_WEIGHT>
304.437

> <EXACT_MASS>
304.193948781

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.48950235694588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,7S)-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),9(16),10,12-tetraene

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
2.801166809790722

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.78209209889061

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.95733983323619

> <JCHEM_POLAR_SURFACE_AREA>
20.15

> <JCHEM_REFRACTIVITY>
103.90400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.85e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,7S)-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),9(16),10,12-tetraene

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   -1.9604    2.9731    0.7833 C   0  0  0  0  0  3  0  0  0  0  0  0
   -1.7270    1.8541    0.5759 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.4694    0.5189    0.3610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4603    0.2691   -0.7399 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5027    1.3527   -0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    2.6731   -1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132    3.2434   -1.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901    2.3264   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156    2.3024   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    1.1242    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103   -0.0456    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795   -0.0082    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    1.1682   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394   -1.1969    0.1029 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3692   -1.6357    1.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571   -2.3149   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -1.0946   -0.5674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8760   -1.9478    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038   -1.6786   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -0.2486   -0.0798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1970    0.2573   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209    0.0112    0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6510    0.4834    2.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648    0.0073    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    0.3235   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    3.1767   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724    4.2333   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954    3.2206   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    1.1501    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008   -0.9092    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312   -2.7111    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163   -0.9536    2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397   -1.5707    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -2.4009   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -2.0611   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -3.2745   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994   -1.5439   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740   -3.0141   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100   -1.9651    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -2.2955    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -2.0346   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179    0.2397   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674   -0.4715   -2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910    1.2840   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8746   -0.1881    0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676    0.6699    2.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527    0.7022    2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  1
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  1
 22 23  2  3
 20  3  1  0
 17  4  1  0
 13  5  1  0
 13  8  1  0
  3 24  1  1
  4 25  1  6
  6 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  6
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
M  CHG  2   1  -1   2   1
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.960   2.973   0.783  0.00  0.00           C-1
HETATM    2  N   UNK     0      -1.727   1.854   0.576  0.00  0.00           N+1
HETATM    3  C   UNK     0      -1.469   0.519   0.361  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.460   0.269  -0.740  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.503   1.353  -0.804  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.399   2.673  -1.201  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.613   3.243  -1.035  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.490   2.326  -0.546  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.816   2.302  -0.190  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.377   1.124   0.282  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.610  -0.046   0.400  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.280  -0.008   0.039  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.778   1.168  -0.415  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.439  -1.197   0.103  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.369  -1.636   1.550  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.257  -2.315  -0.582  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.126  -1.095  -0.567  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.876  -1.948   0.182  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.304  -1.679  -0.184  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.725  -0.249  -0.080  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.197   0.257  -1.431  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.821   0.011   0.875  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.651   0.483   2.094  0.00  0.00           C+0
HETATM   24  H   UNK     0      -1.165   0.007   1.306  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.058   0.324  -1.699  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.466   3.177  -1.587  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.872   4.233  -1.242  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.395   3.221  -0.289  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.414   1.150   0.549  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.101  -0.909   0.768  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.131  -2.711   1.665  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.816  -0.954   2.189  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.440  -1.571   1.920  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.841  -2.401  -1.607  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.308  -2.061  -0.694  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.146  -3.275  -0.046  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.199  -1.544  -1.586  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.674  -3.014  -0.136  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.710  -1.965   1.278  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.935  -2.296   0.471  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.450  -2.035  -1.226  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.318   0.240  -1.470  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.867  -0.472  -2.214  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.891   1.284  -1.637  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.875  -0.188   0.594  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.468   0.670   2.786  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.653   0.702   2.438  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   20   24                                             
CONECT    4    3    5   17   25                                             
CONECT    5    4    6   13                                                  
CONECT    6    5    7   26                                                  
CONECT    7    6    8   27                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   28                                                  
CONECT   10    9   11   29                                                  
CONECT   11   10   12   30                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    5    8                                                  
CONECT   14   12   15   16   17                                             
CONECT   15   14   31   32   33                                             
CONECT   16   14   34   35   36                                             
CONECT   17   14   18    4   37                                             
CONECT   18   17   19   38   39                                             
CONECT   19   18   20   40   41                                             
CONECT   20   19   21   22    3                                             
CONECT   21   20   42   43   44                                             
CONECT   22   20   23   45                                                  
CONECT   23   22   46   47                                                  
CONECT   24    3                                                            
CONECT   25    4                                                            
CONECT   26    6                                                            
CONECT   27    7                                                            
CONECT   28    9                                                            
CONECT   29   10                                                            
CONECT   30   11                                                            
CONECT   31   15                                                            
CONECT   32   15                                                            
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   16                                                            
CONECT   36   16                                                            
CONECT   37   17                                                            
CONECT   38   18                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   19                                                            
CONECT   42   21                                                            
CONECT   43   21                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   23                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

RDKit          3D

47 50  0  0  0  0  0  0  0  0999 V2000
   -1.9604    2.9731    0.7833 C   0  0  0  0  0  3  0  0  0  0  0  0
   -1.7270    1.8541    0.5759 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.4694    0.5189    0.3610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4603    0.2691   -0.7399 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5027    1.3527   -0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    2.6731   -1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132    3.2434   -1.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901    2.3264   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156    2.3024   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    1.1242    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103   -0.0456    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795   -0.0082    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    1.1682   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394   -1.1969    0.1029 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3692   -1.6357    1.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571   -2.3149   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -1.0946   -0.5674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8760   -1.9478    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038   -1.6786   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -0.2486   -0.0798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1970    0.2573   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209    0.0112    0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6510    0.4834    2.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648    0.0073    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    0.3235   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    3.1767   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724    4.2333   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954    3.2206   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    1.1501    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008   -0.9092    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312   -2.7111    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163   -0.9536    2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397   -1.5707    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -2.4009   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -2.0611   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -3.2745   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994   -1.5439   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740   -3.0141   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100   -1.9651    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -2.2955    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -2.0346   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179    0.2397   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674   -0.4715   -2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910    1.2840   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8746   -0.1881    0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676    0.6699    2.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527    0.7022    2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  1
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  1
 22 23  2  3
 20  3  1  0
 17  4  1  0
 13  5  1  0
 13  8  1  0
  3 24  1  1
  4 25  1  6
  6 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  6
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
M  CHG  2   1  -1   2   1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
12-Hapalindole J isonitrile	MeSH

Chemical Formula

C₂₁H₂₄N₂

Average Mass

304.4370 Da

Monoisotopic Mass

304.19395 Da

IUPAC Name

(2R,3R,4S,7S)-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),9(16),10,12-tetraene

Traditional Name

(2R,3R,4S,7S)-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),9(16),10,12-tetraene

CAS Registry Number

Not Available

SMILES

C[C@]1(CC[C@H]2[C@@H]([C@H]1[N+]#[C-])C1=CNC3=CC=CC(=C13)C2(C)C)C=C

InChI Identifier

InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18-,19+,21+/m0/s1

InChI Key

SLUFHMQYBPOTFZ-XJRBWHPUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fischerella	NPAtlas	17686499
Fischerella ambigua	-	KNApSAcK
Fischerella sp.	-	KNApSAcK
Hapalosiphon delicatulus	-	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	5.89	ALOGPS
logP	2.8	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	15.96	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.15 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	103.9 m³·mol⁻¹	ChemAxon
Polarizability	35.49 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA003400

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28284588

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76308649

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Becher PG, Keller S, Jung G, Sussmuth RD, Juttner F: Insecticidal activity of 12-epi-hapalindole J isonitrile. Phytochemistry. 2007 Oct;68(19):2493-7. doi: 10.1016/j.phytochem.2007.06.024. Epub 2007 Aug 7. [PubMed:17686499 ]

Showing NP-Card for 12-epi-hapalindole J isonitrile (NP0007199)

MOL for NP0007199 (12-epi-hapalindole J isonitrile)

3D MOL for NP0007199 (12-epi-hapalindole J isonitrile)

3D SDF for NP0007199 (12-epi-hapalindole J isonitrile)

3D-SDF for NP0007199 (12-epi-hapalindole J isonitrile)

PDB for NP0007199 (12-epi-hapalindole J isonitrile)

3D PDB for NP0007199 (12-epi-hapalindole J isonitrile)

SMILES for NP0007199 (12-epi-hapalindole J isonitrile)

INCHI for NP0007199 (12-epi-hapalindole J isonitrile)

Structure for NP0007199 (12-epi-hapalindole J isonitrile)

3D Structure for NP0007199 (12-epi-hapalindole J isonitrile)