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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:33:10 UTC

Update Date

2021-09-26 23:04:11 UTC

HMDB ID

HMDB0251906

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ergocornine

Description

Ergocornine belongs to the class of organic compounds known as ergopeptines. These are ergoline derivatives that contain a tripeptide structure attached to the basic ergoline ring in the same location as the amide group of the lysergic acid derivatives. Ergoline alkaloids tend to act as a group, producing complex and variable effects of partial agonism or antagonism at adrenergic, dopaminergic, and serotonergic receptors. Ergocornine is a very strong basic compound (based on its pKa). Ergocornine is a potentially toxic compound. Convulsive ergotism can cause painful seizures and spasms, diarrhea, paresthesias, itching, headaches, nausea and vomiting. Treatment for ergotism consists of vasodilators, anticoagulants and low molecular weight dextrans. If necessary, a sympathetic nerve blockade may be carried out, such as brachial plexus blockade. Like other ergoline alkaloids, it occurs in various species of vines of the Convolvulaceae (morning glory) family and in some species of lower fungi. Ingestion of ergoline alkaloids is known to cause the disease ergotism. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ergocornine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ergocornine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241212302D          

 41 47  0  0  0  0            999 V2000
    0.3371   -8.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -7.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401   -6.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888   -6.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -7.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918   -8.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177   -6.8402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -7.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910   -6.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -5.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253   -6.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -5.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965   -6.0019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115   -5.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -5.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310   -4.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507   -4.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   -4.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589   -3.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976   -4.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301   -3.8687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590   -3.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430   -2.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -2.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560   -1.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -2.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -5.1174    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 29 37  1  0  0  0  0
 32 37  1  0  0  0  0
 36 38  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  2  0  0  0  0
 24 39  1  0  0  0  0
 26 40  1  0  0  0  0
 12 41  1  0  0  0  0
M  END

HMDB0251907
     RDKit          3D
Ergocorninine
 80 86  0  0  0  0  0  0  0  0999 V2000
   -5.3523    0.8256    3.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1191    1.0311    2.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981    2.5140    2.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171    0.2283    1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4959   -1.2415    1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5544   -1.6748    2.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007   -2.1542    0.5356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3376   -3.3537    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7179   -3.1372   -1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8789   -1.9298   -1.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8028   -1.9253   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799   -0.8174   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354   -1.3284   -0.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -0.0893   -1.7075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045    0.8931   -1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944    0.3458   -1.3808 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    0.8694   -0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087    1.9828   -0.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898    0.1057   -1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620    0.8517   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842    0.1705   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6067    0.8026   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435    2.1540    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684    2.6341    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717    1.8205    0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9147    0.4727    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7383   -0.5929    0.6246 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0673   -1.6992    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7642   -1.3051   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7185    0.0188    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6040   -2.0255   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774   -1.2573   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   -1.9049   -0.3024 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -2.2091    1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   -1.2289   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9992    2.1013   -2.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614    2.4752   -1.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111    3.3311   -1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076    1.1552    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188    1.9721    0.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851    0.2517    0.3801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417    0.5563    2.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1291    0.0794    4.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5949    1.7689    3.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057    0.7898    3.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2513    2.6324    1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1719    2.9742    2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251    3.1073    2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2743    0.5322    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2366   -3.4796    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6293   -4.2000    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3925   -4.0040   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7864   -2.9448   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5619   -1.0645   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5502   -2.0659   -2.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2320   -2.8899   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8399   -2.0652    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -0.6245   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -0.0360   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    1.8967   -0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    2.7504    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9015    3.7003    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9029    2.2196    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7298   -0.5422    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5084   -2.6564    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9331   -2.5811   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3680   -2.8309    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -1.2667   -2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3445   -1.6244    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367   -3.2754    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747   -1.9014    1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -1.0822    0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382   -1.8675   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    1.8085   -3.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135    1.6331   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539    3.3503   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925    2.8440   -2.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965    4.1776   -2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241    3.6530   -0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276    3.3952   -2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 15 36  1  0
 36 37  1  0
 36 38  1  0
 15 39  1  0
 39 40  2  0
 39 41  1  0
 41  4  1  0
 11  7  1  0
 41 12  1  0
 35 19  1  0
 32 21  1  0
 30 22  1  0
 30 26  2  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 13 57  1  0
 16 58  1  0
 19 59  1  0
 20 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 27 64  1  0
 28 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  0
 34 69  1  0
 34 70  1  0
 34 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  0
 37 75  1  0
 37 76  1  0
 37 77  1  0
 38 78  1  0
 38 79  1  0
 38 80  1  0
M  END


  Mrv0541 02241212302D          

 41 47  0  0  0  0            999 V2000
    0.3371   -8.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -7.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401   -6.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888   -6.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -7.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918   -8.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177   -6.8402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -7.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910   -6.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -5.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253   -6.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -5.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965   -6.0019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115   -5.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -5.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310   -4.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507   -4.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   -4.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589   -3.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976   -4.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301   -3.8687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590   -3.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430   -2.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -2.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560   -1.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -2.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -5.1174    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 29 37  1  0  0  0  0
 32 37  1  0  0  0  0
 36 38  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  2  0  0  0  0
 24 39  1  0  0  0  0
 26 40  1  0  0  0  0
 12 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251906

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1N2C(=O)C(NC(=O)C3CN(C)C4CC5=CNC6=CC=CC(=C56)C4=C3)(OC2(O)C2CCCN2C1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)

> <INCHI_KEY>
UJYGDMFEEDNVBF-UHFFFAOYSA-N

> <FORMULA>
C31H39N5O5

> <MOLECULAR_WEIGHT>
561.6719

> <EXACT_MASS>
561.295119383

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
59.13072875798424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-hydroxy-5,8-dioxo-4,7-bis(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.945112208424651

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.687803231232436

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.69552059225442

> <JCHEM_PKA_STRONGEST_BASIC>
7.7804892967926245

> <JCHEM_POLAR_SURFACE_AREA>
118.21000000000002

> <JCHEM_REFRACTIVITY>
153.42960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-hydroxy-4,7-diisopropyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl}-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251907
     RDKit          3D
Ergocorninine
 80 86  0  0  0  0  0  0  0  0999 V2000
   -5.3523    0.8256    3.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1191    1.0311    2.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981    2.5140    2.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171    0.2283    1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4959   -1.2415    1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5544   -1.6748    2.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007   -2.1542    0.5356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3376   -3.3537    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7179   -3.1372   -1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8789   -1.9298   -1.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8028   -1.9253   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799   -0.8174   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354   -1.3284   -0.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -0.0893   -1.7075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045    0.8931   -1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944    0.3458   -1.3808 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    0.8694   -0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087    1.9828   -0.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898    0.1057   -1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620    0.8517   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842    0.1705   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6067    0.8026   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435    2.1540    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684    2.6341    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717    1.8205    0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9147    0.4727    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7383   -0.5929    0.6246 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0673   -1.6992    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7642   -1.3051   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7185    0.0188    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6040   -2.0255   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774   -1.2573   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   -1.9049   -0.3024 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -2.2091    1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   -1.2289   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9992    2.1013   -2.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614    2.4752   -1.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111    3.3311   -1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076    1.1552    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188    1.9721    0.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851    0.2517    0.3801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417    0.5563    2.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1291    0.0794    4.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5949    1.7689    3.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057    0.7898    3.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2513    2.6324    1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1719    2.9742    2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251    3.1073    2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2743    0.5322    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2366   -3.4796    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6293   -4.2000    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3925   -4.0040   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7864   -2.9448   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5619   -1.0645   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5502   -2.0659   -2.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2320   -2.8899   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8399   -2.0652    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -0.6245   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -0.0360   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    1.8967   -0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    2.7504    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9015    3.7003    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9029    2.2196    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7298   -0.5422    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5084   -2.6564    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9331   -2.5811   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3680   -2.8309    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -1.2667   -2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3445   -1.6244    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367   -3.2754    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747   -1.9014    1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -1.0822    0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382   -1.8675   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    1.8085   -3.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135    1.6331   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539    3.3503   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925    2.8440   -2.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965    4.1776   -2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241    3.6530   -0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276    3.3952   -2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 15 36  1  0
 36 37  1  0
 36 38  1  0
 15 39  1  0
 39 40  2  0
 39 41  1  0
 41  4  1  0
 11  7  1  0
 41 12  1  0
 35 19  1  0
 32 21  1  0
 30 22  1  0
 30 26  2  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
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 10 54  1  0
 10 55  1  0
 11 56  1  0
 13 57  1  0
 16 58  1  0
 19 59  1  0
 20 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 27 64  1  0
 28 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  0
 34 69  1  0
 34 70  1  0
 34 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  0
 37 75  1  0
 37 76  1  0
 37 77  1  0
 38 78  1  0
 38 79  1  0
 38 80  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.629 -15.041   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.615 -13.501   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.942 -12.719   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.726 -12.744   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.052 -13.526   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.038 -15.066   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -3.393 -12.768   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -4.853 -13.258   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.770 -12.020   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.876 -10.766   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.407 -11.228   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.081 -10.446   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.740 -11.204   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.395 -10.163   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.904 -10.469   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.245  -8.762   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.775  -8.937   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.074  -7.965   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.043  -6.426   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.422  -8.709   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -0.243  -7.222   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -1.575  -6.450   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.910  -7.218   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.574  -4.910   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.906  -4.138   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -2.905  -2.598   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -1.570  -1.830   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.570  -0.290   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.240   0.480   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.320   2.080   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       1.860   2.080   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       2.430   0.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.760  -0.290   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.760  -1.830   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.430  -2.600   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.090  -1.830   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.090  -0.290   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.237  -2.602   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.239  -4.142   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.237  -1.827   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.335  -9.552   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   13                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7   12                                                  
CONECT   12   11   13   17   41                                             
CONECT   13   12    4   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   21                                             
CONECT   17   16   12                                                       
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   39                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   40                                                  
CONECT   27   26   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   29   32                                                  
CONECT   38   36   27   39                                                  
CONECT   39   38   24                                                       
CONECT   40   26                                                            
CONECT   41   12                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   94    0
END

COMPND    HMDB0251906
HETATM    1  C1  UNL     1      -4.947  -3.303   0.665  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.230  -2.397  -0.339  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.105  -2.046  -1.494  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.713  -1.225   0.435  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.779  -0.447   1.111  1.00  0.00           C  
HETATM    6  O1  UNL     1      -5.975  -0.880   1.139  1.00  0.00           O  
HETATM    7  N1  UNL     1      -4.415   0.784   1.718  1.00  0.00           N  
HETATM    8  C6  UNL     1      -5.098   1.730   2.539  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.358   3.045   2.400  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.979   2.656   1.912  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.034   1.230   1.472  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.854   1.101  -0.030  1.00  0.00           C  
HETATM   13  O2  UNL     1      -3.906   1.793  -0.631  1.00  0.00           O  
HETATM   14  O3  UNL     1      -1.626   1.496  -0.460  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.119   0.648  -1.406  1.00  0.00           C  
HETATM   16  N2  UNL     1       0.097  -0.013  -0.972  1.00  0.00           N  
HETATM   17  C12 UNL     1       0.726  -1.000  -1.758  1.00  0.00           C  
HETATM   18  O4  UNL     1       0.287  -1.375  -2.877  1.00  0.00           O  
HETATM   19  C13 UNL     1       1.979  -1.637  -1.241  1.00  0.00           C  
HETATM   20  C14 UNL     1       2.956  -0.535  -1.026  1.00  0.00           C  
HETATM   21  C15 UNL     1       3.647  -0.464   0.090  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.597   0.656   0.235  1.00  0.00           C  
HETATM   23  C17 UNL     1       4.522   1.822  -0.504  1.00  0.00           C  
HETATM   24  C18 UNL     1       5.496   2.788  -0.255  1.00  0.00           C  
HETATM   25  C19 UNL     1       6.501   2.610   0.686  1.00  0.00           C  
HETATM   26  C20 UNL     1       6.580   1.436   1.434  1.00  0.00           C  
HETATM   27  N3  UNL     1       7.371   0.918   2.395  1.00  0.00           N  
HETATM   28  C21 UNL     1       6.874  -0.330   2.708  1.00  0.00           C  
HETATM   29  C22 UNL     1       5.772  -0.587   1.939  1.00  0.00           C  
HETATM   30  C23 UNL     1       5.600   0.516   1.152  1.00  0.00           C  
HETATM   31  C24 UNL     1       4.869  -1.759   1.871  1.00  0.00           C  
HETATM   32  C25 UNL     1       3.553  -1.422   1.217  1.00  0.00           C  
HETATM   33  N4  UNL     1       3.014  -2.670   0.668  1.00  0.00           N  
HETATM   34  C26 UNL     1       3.943  -3.291  -0.232  1.00  0.00           C  
HETATM   35  C27 UNL     1       1.730  -2.400   0.041  1.00  0.00           C  
HETATM   36  C28 UNL     1      -0.921   1.395  -2.698  1.00  0.00           C  
HETATM   37  C29 UNL     1      -2.210   1.963  -3.229  1.00  0.00           C  
HETATM   38  C30 UNL     1       0.140   2.477  -2.554  1.00  0.00           C  
HETATM   39  C31 UNL     1      -2.143  -0.432  -1.553  1.00  0.00           C  
HETATM   40  O5  UNL     1      -2.317  -1.276  -2.460  1.00  0.00           O  
HETATM   41  N5  UNL     1      -2.937  -0.299  -0.373  1.00  0.00           N  
HETATM   42  H1  UNL     1      -4.638  -4.370   0.517  1.00  0.00           H  
HETATM   43  H2  UNL     1      -4.777  -2.975   1.712  1.00  0.00           H  
HETATM   44  H3  UNL     1      -6.030  -3.277   0.393  1.00  0.00           H  
HETATM   45  H4  UNL     1      -3.338  -2.976  -0.684  1.00  0.00           H  
HETATM   46  H5  UNL     1      -6.141  -2.470  -1.345  1.00  0.00           H  
HETATM   47  H6  UNL     1      -5.231  -0.967  -1.680  1.00  0.00           H  
HETATM   48  H7  UNL     1      -4.736  -2.577  -2.415  1.00  0.00           H  
HETATM   49  H8  UNL     1      -3.096  -1.667   1.275  1.00  0.00           H  
HETATM   50  H9  UNL     1      -6.144   1.934   2.194  1.00  0.00           H  
HETATM   51  H10 UNL     1      -5.156   1.378   3.584  1.00  0.00           H  
HETATM   52  H11 UNL     1      -4.343   3.522   3.402  1.00  0.00           H  
HETATM   53  H12 UNL     1      -4.837   3.743   1.705  1.00  0.00           H  
HETATM   54  H13 UNL     1      -2.303   2.771   2.809  1.00  0.00           H  
HETATM   55  H14 UNL     1      -2.579   3.354   1.146  1.00  0.00           H  
HETATM   56  H15 UNL     1      -2.380   0.553   2.028  1.00  0.00           H  
HETATM   57  H16 UNL     1      -4.648   1.155  -0.747  1.00  0.00           H  
HETATM   58  H17 UNL     1       0.511   0.249  -0.059  1.00  0.00           H  
HETATM   59  H18 UNL     1       2.355  -2.363  -1.995  1.00  0.00           H  
HETATM   60  H19 UNL     1       3.066   0.183  -1.819  1.00  0.00           H  
HETATM   61  H20 UNL     1       3.746   1.938  -1.214  1.00  0.00           H  
HETATM   62  H21 UNL     1       5.476   3.711  -0.807  1.00  0.00           H  
HETATM   63  H22 UNL     1       7.255   3.365   0.875  1.00  0.00           H  
HETATM   64  H23 UNL     1       8.182   1.406   2.789  1.00  0.00           H  
HETATM   65  H24 UNL     1       7.353  -0.934   3.460  1.00  0.00           H  
HETATM   66  H25 UNL     1       4.638  -2.041   2.920  1.00  0.00           H  
HETATM   67  H26 UNL     1       5.372  -2.636   1.416  1.00  0.00           H  
HETATM   68  H27 UNL     1       2.811  -1.058   1.952  1.00  0.00           H  
HETATM   69  H28 UNL     1       3.429  -3.833  -1.078  1.00  0.00           H  
HETATM   70  H29 UNL     1       4.550  -4.106   0.263  1.00  0.00           H  
HETATM   71  H30 UNL     1       4.641  -2.515  -0.637  1.00  0.00           H  
HETATM   72  H31 UNL     1       1.216  -3.337  -0.175  1.00  0.00           H  
HETATM   73  H32 UNL     1       1.153  -1.775   0.739  1.00  0.00           H  
HETATM   74  H33 UNL     1      -0.546   0.693  -3.462  1.00  0.00           H  
HETATM   75  H34 UNL     1      -3.041   1.257  -3.171  1.00  0.00           H  
HETATM   76  H35 UNL     1      -2.119   2.243  -4.313  1.00  0.00           H  
HETATM   77  H36 UNL     1      -2.516   2.900  -2.719  1.00  0.00           H  
HETATM   78  H37 UNL     1       1.028   2.105  -2.010  1.00  0.00           H  
HETATM   79  H38 UNL     1       0.484   2.808  -3.555  1.00  0.00           H  
HETATM   80  H39 UNL     1      -0.253   3.332  -1.942  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    4   45
CONECT    3   46   47   48
CONECT    4    5   41   49
CONECT    5    6    6    7
CONECT    7    8   11
CONECT    8    9   50   51
CONECT    9   10   52   53
CONECT   10   11   54   55
CONECT   11   12   56
CONECT   12   13   14   41
CONECT   13   57
CONECT   14   15
CONECT   15   16   36   39
CONECT   16   17   58
CONECT   17   18   18   19
CONECT   19   20   35   59
CONECT   20   21   21   60
CONECT   21   22   32
CONECT   22   23   23   30
CONECT   23   24   61
CONECT   24   25   25   62
CONECT   25   26   63
CONECT   26   27   30   30
CONECT   27   28   64
CONECT   28   29   29   65
CONECT   29   30   31
CONECT   31   32   66   67
CONECT   32   33   68
CONECT   33   34   35
CONECT   34   69   70   71
CONECT   35   72   73
CONECT   36   37   38   74
CONECT   37   75   76   77
CONECT   38   78   79   80
CONECT   39   40   40   41
END

HMDB0251907
     RDKit          3D
Ergocorninine
 80 86  0  0  0  0  0  0  0  0999 V2000
   -5.3523    0.8256    3.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1191    1.0311    2.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981    2.5140    2.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171    0.2283    1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4959   -1.2415    1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5544   -1.6748    2.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007   -2.1542    0.5356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3376   -3.3537    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7179   -3.1372   -1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8789   -1.9298   -1.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8028   -1.9253   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799   -0.8174   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354   -1.3284   -0.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -0.0893   -1.7075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045    0.8931   -1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944    0.3458   -1.3808 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    0.8694   -0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087    1.9828   -0.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898    0.1057   -1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620    0.8517   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842    0.1705   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6067    0.8026   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435    2.1540    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684    2.6341    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717    1.8205    0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9147    0.4727    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7383   -0.5929    0.6246 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0673   -1.6992    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7642   -1.3051   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7185    0.0188    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6040   -2.0255   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774   -1.2573   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   -1.9049   -0.3024 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -2.2091    1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   -1.2289   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9992    2.1013   -2.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614    2.4752   -1.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111    3.3311   -1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076    1.1552    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188    1.9721    0.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851    0.2517    0.3801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417    0.5563    2.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1291    0.0794    4.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5949    1.7689    3.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057    0.7898    3.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2513    2.6324    1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1719    2.9742    2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251    3.1073    2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2743    0.5322    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2366   -3.4796    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6293   -4.2000    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3925   -4.0040   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7864   -2.9448   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5619   -1.0645   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5502   -2.0659   -2.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2320   -2.8899   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8399   -2.0652    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -0.6245   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -0.0360   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    1.8967   -0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    2.7504    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9015    3.7003    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9029    2.2196    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7298   -0.5422    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5084   -2.6564    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9331   -2.5811   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3680   -2.8309    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -1.2667   -2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3445   -1.6244    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367   -3.2754    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747   -1.9014    1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -1.0822    0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382   -1.8675   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    1.8085   -3.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135    1.6331   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539    3.3503   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925    2.8440   -2.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965    4.1776   -2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241    3.6530   -0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276    3.3952   -2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 15 36  1  0
 36 37  1  0
 36 38  1  0
 15 39  1  0
 39 40  2  0
 39 41  1  0
 41  4  1  0
 11  7  1  0
 41 12  1  0
 35 19  1  0
 32 21  1  0
 30 22  1  0
 30 26  2  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 13 57  1  0
 16 58  1  0
 19 59  1  0
 20 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 27 64  1  0
 28 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  0
 34 69  1  0
 34 70  1  0
 34 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  0
 37 75  1  0
 37 76  1  0
 37 77  1  0
 38 78  1  0
 38 79  1  0
 38 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ergocornine 2-maleate (1:1), (5'alpha)-isomer	MeSH
Ergocornine 2-maleate (2:1), (5'alpha)-isomer	MeSH
Ergocornine maleate	MeSH
Ergocornine methanesulfonate, (5'alpha)-isomer	MeSH
Ergocornine methyl sulfate, (5'alpha)-isomer	MeSH
Ergocornine monomethanesulfonate, (5'alpha)-isomer	MeSH
Ergocornine monomethanesulfonate, (5'alpha,8alpha)-isomer	MeSH
Ergocornine phosphate, (5'alpha)-isomer	MeSH
Ergocornine, (5'alpha,8alpha)-isomer	MeSH

Chemical Formula

C₃₁H₃₉N₅O₅

Average Molecular Weight

561.6719

Monoisotopic Molecular Weight

561.295119383

IUPAC Name

N-[2-hydroxy-5,8-dioxo-4,7-bis(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

Traditional Name

N-{2-hydroxy-4,7-diisopropyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl}-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

CAS Registry Number

Not Available

SMILES

CC(C)C1N2C(=O)C(NC(=O)C3CN(C)C4CC5=CNC6=CC=CC(=C56)C4=C3)(OC2(O)C2CCCN2C1=O)C(C)C

InChI Identifier

InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)

InChI Key

UJYGDMFEEDNVBF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergopeptines. These are ergoline derivatives that contain a tripeptide structure attached to the basic ergoline ring in the same location as the amide group of the lysergic acid derivatives.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Ergoline and derivatives

Sub Class

Lysergic acids and derivatives

Direct Parent

Ergopeptines

Alternative Parents

Substituents

Hybrid peptide
Ergopeptine
Alpha-dipeptide
Lysergic acid amide
Indoloquinoline
Benzoquinoline
Quinoline-3-carboxamide
N-acyl-alpha amino acid or derivatives
Pyrroloquinoline
Quinoline
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Isoindole or derivatives
Aralkylamine
N-alkylpiperazine
1,4-diazinane
Benzenoid
Oxazolidinone
Piperazine
Pyrrolidine
Pyrrole
Heteroaromatic compound
Tertiary carboxylic acid amide
Oxazolidine
Carboxamide group
Amino acid or derivatives
Lactam
Tertiary aliphatic amine
Tertiary amine
Orthocarboxylic acid derivative
Secondary carboxylic acid amide
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Azacycle
Alkanolamine
Amine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.04	ALOGPS
logP	2.95	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.7	ChemAxon
pKa (Strongest Basic)	7.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	118.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	153.43 m³·mol⁻¹	ChemAxon
Polarizability	59.13 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	232.481	30932474
DeepCCS	[M-H]-	230.392	30932474
DeepCCS	[M-2H]-	263.632	30932474
DeepCCS	[M+Na]+	238.394	30932474
AllCCS	[M+H]+	230.5	32859911
AllCCS	[M+H-H2O]+	229.3	32859911
AllCCS	[M+NH4]+	231.5	32859911
AllCCS	[M+Na]+	231.8	32859911
AllCCS	[M-H]-	212.3	32859911
AllCCS	[M+Na-2H]-	214.1	32859911
AllCCS	[M+HCOO]-	216.2	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ergocornine,1TMS,isomer #1	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(NC(=O)C3C=C4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)(C(C)C)C(=O)N12	4504.5	Semi standard non polar	33892256
Ergocornine,1TMS,isomer #1	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(NC(=O)C3C=C4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)(C(C)C)C(=O)N12	4469.8	Standard non polar	33892256
Ergocornine,1TMS,isomer #1	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(NC(=O)C3C=C4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)(C(C)C)C(=O)N12	5924.9	Standard polar	33892256
Ergocornine,1TMS,isomer #2	CC(C)C1C(=O)N2CCCC2C2(O)OC(C(C)C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	4383.1	Semi standard non polar	33892256
Ergocornine,1TMS,isomer #2	CC(C)C1C(=O)N2CCCC2C2(O)OC(C(C)C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	4525.4	Standard non polar	33892256
Ergocornine,1TMS,isomer #2	CC(C)C1C(=O)N2CCCC2C2(O)OC(C(C)C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	5969.0	Standard polar	33892256
Ergocornine,1TMS,isomer #3	CC(C)C1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)(C(C)C)C(=O)N12	4462.7	Semi standard non polar	33892256
Ergocornine,1TMS,isomer #3	CC(C)C1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)(C(C)C)C(=O)N12	4488.5	Standard non polar	33892256
Ergocornine,1TMS,isomer #3	CC(C)C1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)(C(C)C)C(=O)N12	5941.1	Standard polar	33892256
Ergocornine,2TMS,isomer #1	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C(C)C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	4374.0	Semi standard non polar	33892256
Ergocornine,2TMS,isomer #1	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C(C)C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	4535.6	Standard non polar	33892256
Ergocornine,2TMS,isomer #1	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C(C)C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	5745.0	Standard polar	33892256
Ergocornine,2TMS,isomer #2	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(NC(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)(C(C)C)C(=O)N12	4423.4	Semi standard non polar	33892256
Ergocornine,2TMS,isomer #2	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(NC(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)(C(C)C)C(=O)N12	4459.3	Standard non polar	33892256
Ergocornine,2TMS,isomer #2	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(NC(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)(C(C)C)C(=O)N12	5736.0	Standard polar	33892256
Ergocornine,2TMS,isomer #3	CC(C)C1C(=O)N2CCCC2C2(O)OC(C(C)C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	4343.3	Semi standard non polar	33892256
Ergocornine,2TMS,isomer #3	CC(C)C1C(=O)N2CCCC2C2(O)OC(C(C)C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	4533.1	Standard non polar	33892256
Ergocornine,2TMS,isomer #3	CC(C)C1C(=O)N2CCCC2C2(O)OC(C(C)C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	5769.1	Standard polar	33892256
Ergocornine,3TMS,isomer #1	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C(C)C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	4361.1	Semi standard non polar	33892256
Ergocornine,3TMS,isomer #1	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C(C)C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	4510.5	Standard non polar	33892256
Ergocornine,3TMS,isomer #1	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C(C)C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	5516.9	Standard polar	33892256
Ergocornine,1TBDMS,isomer #1	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(NC(=O)C3C=C4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)(C(C)C)C(=O)N12	4709.5	Semi standard non polar	33892256
Ergocornine,1TBDMS,isomer #1	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(NC(=O)C3C=C4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)(C(C)C)C(=O)N12	4720.9	Standard non polar	33892256
Ergocornine,1TBDMS,isomer #1	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(NC(=O)C3C=C4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)(C(C)C)C(=O)N12	5980.3	Standard polar	33892256
Ergocornine,1TBDMS,isomer #2	CC(C)C1C(=O)N2CCCC2C2(O)OC(C(C)C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12	4597.1	Semi standard non polar	33892256
Ergocornine,1TBDMS,isomer #2	CC(C)C1C(=O)N2CCCC2C2(O)OC(C(C)C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12	4764.9	Standard non polar	33892256
Ergocornine,1TBDMS,isomer #2	CC(C)C1C(=O)N2CCCC2C2(O)OC(C(C)C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12	6018.1	Standard polar	33892256
Ergocornine,1TBDMS,isomer #3	CC(C)C1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)(C(C)C)C(=O)N12	4659.2	Semi standard non polar	33892256
Ergocornine,1TBDMS,isomer #3	CC(C)C1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)(C(C)C)C(=O)N12	4694.5	Standard non polar	33892256
Ergocornine,1TBDMS,isomer #3	CC(C)C1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)(C(C)C)C(=O)N12	6009.1	Standard polar	33892256
Ergocornine,2TBDMS,isomer #1	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(C(C)C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12	4764.7	Semi standard non polar	33892256
Ergocornine,2TBDMS,isomer #1	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(C(C)C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12	4982.9	Standard non polar	33892256
Ergocornine,2TBDMS,isomer #1	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(C(C)C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12	5784.5	Standard polar	33892256
Ergocornine,2TBDMS,isomer #2	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(NC(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)(C(C)C)C(=O)N12	4801.4	Semi standard non polar	33892256
Ergocornine,2TBDMS,isomer #2	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(NC(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)(C(C)C)C(=O)N12	4883.7	Standard non polar	33892256
Ergocornine,2TBDMS,isomer #2	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(NC(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)(C(C)C)C(=O)N12	5804.7	Standard polar	33892256
Ergocornine,2TBDMS,isomer #3	CC(C)C1C(=O)N2CCCC2C2(O)OC(C(C)C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12	4721.2	Semi standard non polar	33892256
Ergocornine,2TBDMS,isomer #3	CC(C)C1C(=O)N2CCCC2C2(O)OC(C(C)C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12	4947.5	Standard non polar	33892256
Ergocornine,2TBDMS,isomer #3	CC(C)C1C(=O)N2CCCC2C2(O)OC(C(C)C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12	5828.2	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergocornine 10V, Positive-QTOF	splash10-03di-0012090000-45f854afaffe4831e69f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergocornine 20V, Positive-QTOF	splash10-0w29-0092040000-740fa62494b513cc075c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergocornine 40V, Positive-QTOF	splash10-00di-5291000000-ab35d715a554160e8bd0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergocornine 10V, Negative-QTOF	splash10-03di-0029060000-94e0d328d60a24053bdd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergocornine 20V, Negative-QTOF	splash10-01p9-7179160000-4b50480b22646b0a19e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergocornine 40V, Negative-QTOF	splash10-060r-9210000000-3a4510992a2ac18ce7a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergocornine 10V, Positive-QTOF	splash10-03di-0000090000-f955bde46a8be6522c5a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergocornine 20V, Positive-QTOF	splash10-03di-0051090000-15b3cb5c6448b4b9b2f5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergocornine 40V, Positive-QTOF	splash10-00di-4090110000-679a1c155a498641ff6b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergocornine 10V, Negative-QTOF	splash10-03di-0000090000-b1678a8722e2622fe8c2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergocornine 20V, Negative-QTOF	splash10-03dj-0035090000-8351f636a27ed55be18d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergocornine 40V, Negative-QTOF	splash10-0f6t-4964020000-6ea4eee0ca9850af2282	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ergocornine

METLIN ID

Not Available

PubChem Compound

3067

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Ergocornine (HMDB0251906)

MOL for HMDB0251906 (Ergocornine)

3D MOL for HMDB0251906 (Ergocornine)

3D SDF for HMDB0251906 (Ergocornine)

3D-SDF for HMDB0251906 (Ergocornine)

PDB for HMDB0251906 (Ergocornine)

3D PDB for HMDB0251906 (Ergocornine)

SMILES for HMDB0251906 (Ergocornine)

INCHI for HMDB0251906 (Ergocornine)

Structure for HMDB0251906 (Ergocornine)

3D Structure for HMDB0251906 (Ergocornine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra