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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:38:39 UTC

Update Date

2021-09-26 23:03:15 UTC

HMDB ID

HMDB0251308

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dihydroergocornine

Description

Dihydroergocornine 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. Based on a literature review a small amount of articles have been published on Dihydroergocornine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dihydroergocornine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dihydroergocornine 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

  Mrv1652309112110382D          

 41 47  0  0  0  0            999 V2000
    9.2857    2.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5670    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5583    1.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8569    2.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8655    3.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5843    3.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1554    3.7702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9923    4.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8294    3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4366    3.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280    2.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1381    2.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582    1.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037    0.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8092    1.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8252   -0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6779    2.8837    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
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 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
 26 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
 27 38  1  0  0  0  0
 38 39  1  0  0  0  0
 24 39  1  0  0  0  0
 38 40  1  0  0  0  0
 12 41  1  0  0  0  0
M  END

HMDB0251308
     RDKit          3D
Dihydroergocornine
 82 88  0  0  0  0  0  0  0  0999 V2000
   -5.8266    2.0465   -2.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4658    1.6943   -1.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709    1.0793   -2.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6571    0.7845   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3589   -0.4592   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1208   -0.4317   -1.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2143   -1.6764   -0.0340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0530   -2.8432    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7087   -3.1997    1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4769   -2.3880    2.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754   -1.9617    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779   -0.8934    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153   -1.2384   -0.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -0.6613    1.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727    0.4779    1.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044    0.0508    1.2679 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940    0.7465    0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062    1.9851    0.6670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    0.0305    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043    0.9861   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3527    0.1652   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8433    2.8796   -0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8213    2.1563   -1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4168   -0.1756   -2.4444 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -1.3113   -2.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5311   -1.0803   -1.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3463   -1.8980   -1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9851   -1.7912   -0.8287 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990   -2.5825    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -0.9691   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873    1.2598    2.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594    1.6461    3.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3037    1.2739    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179    2.3975    0.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971    0.4223    0.2804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0266    1.5031   -3.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5989    1.8660   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8905    3.1322   -2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4933   -4.2914    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4777   -0.5317    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    1.4707   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077    1.7298    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 12 13  1  0
 12 14  1  0
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 33 35  1  0
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 41  4  1  0
 11  7  1  0
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 35 19  1  0
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 36 76  1  0
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 37 78  1  0
 37 79  1  0
 38 80  1  0
 38 81  1  0
 38 82  1  0
M  END

  Mrv1652309112110382D          

 41 47  0  0  0  0            999 V2000
    9.2857    2.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5670    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5583    1.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8569    2.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8655    3.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5843    3.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1554    3.7702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9923    4.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8294    3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4366    3.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280    2.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1381    2.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582    1.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037    0.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8092    1.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8252   -0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6779    2.8837    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
 26 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
 27 38  1  0  0  0  0
 38 39  1  0  0  0  0
 24 39  1  0  0  0  0
 38 40  1  0  0  0  0
 12 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251308

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1N2C(=O)C(NC(=O)C3CC4C(CC5=CNC6=CC=CC4=C56)N(C)C3)(OC2(O)C2CCCN2C1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H41N5O5/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/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37)

> <INCHI_KEY>
SEALOBQTUQIVGU-UHFFFAOYSA-N

> <FORMULA>
C31H41N5O5

> <MOLECULAR_WEIGHT>
563.699

> <EXACT_MASS>
563.31076944

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
60.323798912406495

> <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[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.0590329177428273

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.727959531646754

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.712987352222395

> <JCHEM_PKA_STRONGEST_BASIC>
8.394810392424365

> <JCHEM_POLAR_SURFACE_AREA>
118.21000000000001

> <JCHEM_REFRACTIVITY>
152.65660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-hydroxy-4,7-diisopropyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl}-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251308
     RDKit          3D
Dihydroergocornine
 82 88  0  0  0  0  0  0  0  0999 V2000
   -5.8266    2.0465   -2.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4658    1.6943   -1.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709    1.0793   -2.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6571    0.7845   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3589   -0.4592   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1208   -0.4317   -1.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2143   -1.6764   -0.0340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0530   -2.8432    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7087   -3.1997    1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4769   -2.3880    2.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754   -1.9617    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779   -0.8934    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153   -1.2384   -0.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -0.6613    1.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727    0.4779    1.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044    0.0508    1.2679 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940    0.7465    0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062    1.9851    0.6670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    0.0305    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043    0.9861   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3527    0.1652   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    0.9312   -0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798    2.3079   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8433    2.8796   -0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8213    2.1563   -1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6820    0.7834   -1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4168   -0.1756   -2.4444 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -1.3113   -2.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5311   -1.0803   -1.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5129    0.2433   -1.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463   -1.8980   -1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1372   -0.9951   -1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851   -1.7912   -0.8287 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990   -2.5825    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -0.9691   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873    1.2598    2.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594    1.6461    3.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9221    2.5474    3.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037    1.2739    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179    2.3975    0.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971    0.4223    0.2804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0266    1.5031   -3.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5989    1.8660   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8905    3.1322   -2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094    2.6328   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915    0.6455   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366    1.9156   -3.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1415    0.3395   -3.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3386    1.3218    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1196   -2.6378    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7613   -3.6246   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5355   -2.9794    2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933   -4.2914    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7336   -3.0270    2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7540   -1.5247    2.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598   -2.8819    0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640   -1.6162   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581   -1.0302    1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777   -0.5317    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    1.4707   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077    1.7298    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6145   -0.2382    0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947    2.8025    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9600    3.9562   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7150    2.6387   -1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3315   -0.0711   -2.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9964   -2.2960   -2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924   -2.3861   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1487   -2.6448   -2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623   -0.6256   -2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865   -3.5307    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203   -2.7856    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -2.1046    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395   -1.6430   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815   -0.4646   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204    0.6942    3.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    2.0973    2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535    2.4062    3.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7744    0.7875    3.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516    2.3333    3.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    3.1278    3.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103    3.1954    2.1519 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  1  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
 20 61  1  0
 21 62  1  0
 23 63  1  0
 24 64  1  0
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 31 68  1  0
 31 69  1  0
 32 70  1  0
 34 71  1  0
 34 72  1  0
 34 73  1  0
 35 74  1  0
 35 75  1  0
 36 76  1  0
 37 77  1  0
 37 78  1  0
 37 79  1  0
 38 80  1  0
 38 81  1  0
 38 82  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      17.333   4.686   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.992   3.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.976   2.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.666   4.714   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.682   6.254   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      16.024   7.010   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      13.357   7.038   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      13.052   8.547   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.523   8.724   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.881   7.324   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.015   6.282   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.999   4.742   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      13.324   3.958   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      12.989   2.455   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.007   1.300   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.455   2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.844   3.723   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.423   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.740  -0.027   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.074   0.028   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      10.122   1.540   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       8.788   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.788   3.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.453  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.120  -0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.655  -0.476   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -0.250   0.770   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.335   3.522   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.479   4.553   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.944   4.077   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.453   2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       7.454  -0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.121  -2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.599   5.383   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   36                                                  
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   26   37                                                  
CONECT   37   36   29   32                                                  
CONECT   38   27   39   40                                                  
CONECT   39   38   24                                                       
CONECT   40   38                                                            
CONECT   41   12                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   94    0
END

COMPND    HMDB0251308
HETATM    1  C1  UNL     1      -5.827   2.046  -2.087  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.466   1.694  -1.526  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.571   1.079  -2.572  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.657   0.784  -0.335  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.359  -0.459  -0.729  1.00  0.00           C  
HETATM    6  O1  UNL     1      -6.121  -0.432  -1.729  1.00  0.00           O  
HETATM    7  N1  UNL     1      -5.214  -1.676  -0.034  1.00  0.00           N  
HETATM    8  C6  UNL     1      -6.053  -2.843   0.209  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.709  -3.200   1.638  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.477  -2.388   2.009  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.975  -1.962   0.652  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.978  -0.893   0.644  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.915  -1.238  -0.221  1.00  0.00           O  
HETATM   14  O3  UNL     1      -2.385  -0.661   1.885  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.573   0.478   1.722  1.00  0.00           C  
HETATM   16  N2  UNL     1      -0.304   0.051   1.268  1.00  0.00           N  
HETATM   17  C12 UNL     1       0.794   0.747   0.787  1.00  0.00           C  
HETATM   18  O4  UNL     1       0.806   1.985   0.667  1.00  0.00           O  
HETATM   19  C13 UNL     1       2.031   0.031   0.385  1.00  0.00           C  
HETATM   20  C14 UNL     1       3.104   0.986  -0.093  1.00  0.00           C  
HETATM   21  C15 UNL     1       4.353   0.165  -0.272  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.525   0.931  -0.718  1.00  0.00           C  
HETATM   23  C17 UNL     1       5.680   2.308  -0.501  1.00  0.00           C  
HETATM   24  C18 UNL     1       6.843   2.880  -0.974  1.00  0.00           C  
HETATM   25  C19 UNL     1       7.821   2.156  -1.633  1.00  0.00           C  
HETATM   26  C20 UNL     1       7.682   0.783  -1.859  1.00  0.00           C  
HETATM   27  N3  UNL     1       8.417  -0.176  -2.444  1.00  0.00           N  
HETATM   28  C21 UNL     1       7.710  -1.311  -2.328  1.00  0.00           C  
HETATM   29  C22 UNL     1       6.531  -1.080  -1.673  1.00  0.00           C  
HETATM   30  C23 UNL     1       6.513   0.243  -1.375  1.00  0.00           C  
HETATM   31  C24 UNL     1       5.346  -1.898  -1.249  1.00  0.00           C  
HETATM   32  C25 UNL     1       4.137  -0.995  -1.184  1.00  0.00           C  
HETATM   33  N4  UNL     1       2.985  -1.791  -0.829  1.00  0.00           N  
HETATM   34  C26 UNL     1       3.199  -2.583   0.362  1.00  0.00           C  
HETATM   35  C27 UNL     1       1.785  -0.969  -0.710  1.00  0.00           C  
HETATM   36  C28 UNL     1      -1.687   1.260   2.966  1.00  0.00           C  
HETATM   37  C29 UNL     1      -3.159   1.646   3.187  1.00  0.00           C  
HETATM   38  C30 UNL     1      -0.922   2.547   3.039  1.00  0.00           C  
HETATM   39  C31 UNL     1      -2.304   1.274   0.659  1.00  0.00           C  
HETATM   40  O5  UNL     1      -2.018   2.397   0.223  1.00  0.00           O  
HETATM   41  N5  UNL     1      -3.397   0.422   0.280  1.00  0.00           N  
HETATM   42  H1  UNL     1      -6.027   1.503  -3.044  1.00  0.00           H  
HETATM   43  H2  UNL     1      -6.599   1.866  -1.326  1.00  0.00           H  
HETATM   44  H3  UNL     1      -5.890   3.132  -2.355  1.00  0.00           H  
HETATM   45  H4  UNL     1      -4.009   2.633  -1.170  1.00  0.00           H  
HETATM   46  H5  UNL     1      -2.692   0.646  -2.087  1.00  0.00           H  
HETATM   47  H6  UNL     1      -3.237   1.916  -3.240  1.00  0.00           H  
HETATM   48  H7  UNL     1      -4.142   0.339  -3.192  1.00  0.00           H  
HETATM   49  H8  UNL     1      -5.339   1.322   0.365  1.00  0.00           H  
HETATM   50  H9  UNL     1      -7.120  -2.638   0.065  1.00  0.00           H  
HETATM   51  H10 UNL     1      -5.761  -3.625  -0.506  1.00  0.00           H  
HETATM   52  H11 UNL     1      -6.536  -2.979   2.346  1.00  0.00           H  
HETATM   53  H12 UNL     1      -5.493  -4.291   1.659  1.00  0.00           H  
HETATM   54  H13 UNL     1      -3.734  -3.027   2.537  1.00  0.00           H  
HETATM   55  H14 UNL     1      -4.754  -1.525   2.653  1.00  0.00           H  
HETATM   56  H15 UNL     1      -3.560  -2.882   0.173  1.00  0.00           H  
HETATM   57  H16 UNL     1      -2.264  -1.616  -1.073  1.00  0.00           H  
HETATM   58  H17 UNL     1      -0.158  -1.030   1.304  1.00  0.00           H  
HETATM   59  H18 UNL     1       2.478  -0.532   1.240  1.00  0.00           H  
HETATM   60  H19 UNL     1       2.835   1.471  -1.059  1.00  0.00           H  
HETATM   61  H20 UNL     1       3.308   1.730   0.712  1.00  0.00           H  
HETATM   62  H21 UNL     1       4.614  -0.238   0.751  1.00  0.00           H  
HETATM   63  H22 UNL     1       4.895   2.802   0.010  1.00  0.00           H  
HETATM   64  H23 UNL     1       6.960   3.956  -0.801  1.00  0.00           H  
HETATM   65  H24 UNL     1       8.715   2.639  -1.988  1.00  0.00           H  
HETATM   66  H25 UNL     1       9.331  -0.071  -2.891  1.00  0.00           H  
HETATM   67  H26 UNL     1       7.996  -2.296  -2.689  1.00  0.00           H  
HETATM   68  H27 UNL     1       5.592  -2.386  -0.308  1.00  0.00           H  
HETATM   69  H28 UNL     1       5.149  -2.645  -2.045  1.00  0.00           H  
HETATM   70  H29 UNL     1       3.962  -0.626  -2.228  1.00  0.00           H  
HETATM   71  H30 UNL     1       3.687  -3.531   0.023  1.00  0.00           H  
HETATM   72  H31 UNL     1       2.220  -2.786   0.868  1.00  0.00           H  
HETATM   73  H32 UNL     1       3.867  -2.105   1.096  1.00  0.00           H  
HETATM   74  H33 UNL     1       0.940  -1.643  -0.508  1.00  0.00           H  
HETATM   75  H34 UNL     1       1.682  -0.465  -1.714  1.00  0.00           H  
HETATM   76  H35 UNL     1      -1.420   0.694   3.889  1.00  0.00           H  
HETATM   77  H36 UNL     1      -3.578   2.097   2.260  1.00  0.00           H  
HETATM   78  H37 UNL     1      -3.254   2.406   3.989  1.00  0.00           H  
HETATM   79  H38 UNL     1      -3.774   0.787   3.457  1.00  0.00           H  
HETATM   80  H39 UNL     1       0.152   2.333   3.206  1.00  0.00           H  
HETATM   81  H40 UNL     1      -1.225   3.128   3.967  1.00  0.00           H  
HETATM   82  H41 UNL     1      -1.010   3.195   2.152  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   60   61
CONECT   21   22   32   62
CONECT   22   23   23   30
CONECT   23   24   63
CONECT   24   25   25   64
CONECT   25   26   65
CONECT   26   27   30   30
CONECT   27   28   66
CONECT   28   29   29   67
CONECT   29   30   31
CONECT   31   32   68   69
CONECT   32   33   70
CONECT   33   34   35
CONECT   34   71   72   73
CONECT   35   74   75
CONECT   36   37   38   76
CONECT   37   77   78   79
CONECT   38   80   81   82
CONECT   39   40   40   41
END

HMDB0251308
     RDKit          3D
Dihydroergocornine
 82 88  0  0  0  0  0  0  0  0999 V2000
   -5.8266    2.0465   -2.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4658    1.6943   -1.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709    1.0793   -2.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6571    0.7845   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3589   -0.4592   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1208   -0.4317   -1.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2143   -1.6764   -0.0340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0530   -2.8432    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7087   -3.1997    1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4769   -2.3880    2.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754   -1.9617    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779   -0.8934    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153   -1.2384   -0.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -0.6613    1.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727    0.4779    1.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044    0.0508    1.2679 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940    0.7465    0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062    1.9851    0.6670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    0.0305    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043    0.9861   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3527    0.1652   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    0.9312   -0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798    2.3079   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8433    2.8796   -0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8213    2.1563   -1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6820    0.7834   -1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4168   -0.1756   -2.4444 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -1.3113   -2.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5311   -1.0803   -1.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5129    0.2433   -1.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463   -1.8980   -1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1372   -0.9951   -1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851   -1.7912   -0.8287 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990   -2.5825    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -0.9691   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873    1.2598    2.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594    1.6461    3.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9221    2.5474    3.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037    1.2739    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179    2.3975    0.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971    0.4223    0.2804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0266    1.5031   -3.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5989    1.8660   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8905    3.1322   -2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094    2.6328   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915    0.6455   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366    1.9156   -3.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1415    0.3395   -3.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3386    1.3218    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1196   -2.6378    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7613   -3.6246   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5355   -2.9794    2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933   -4.2914    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7336   -3.0270    2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7540   -1.5247    2.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598   -2.8819    0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640   -1.6162   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581   -1.0302    1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777   -0.5317    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    1.4707   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077    1.7298    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6145   -0.2382    0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947    2.8025    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9600    3.9562   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7150    2.6387   -1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3315   -0.0711   -2.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9964   -2.2960   -2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924   -2.3861   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1487   -2.6448   -2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623   -0.6256   -2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865   -3.5307    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203   -2.7856    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -2.1046    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395   -1.6430   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815   -0.4646   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204    0.6942    3.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    2.0973    2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535    2.4062    3.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7744    0.7875    3.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516    2.3333    3.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    3.1278    3.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103    3.1954    2.1519 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  1  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
 20 61  1  0
 21 62  1  0
 23 63  1  0
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 25 65  1  0
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 31 68  1  0
 31 69  1  0
 32 70  1  0
 34 71  1  0
 34 72  1  0
 34 73  1  0
 35 74  1  0
 35 75  1  0
 36 76  1  0
 37 77  1  0
 37 78  1  0
 37 79  1  0
 38 80  1  0
 38 81  1  0
 38 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[2-Hydroxy-5,8-dioxo-4,7-bis(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0,]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0,.0,]hexadeca-1(16),9,12,14-tetraene-4-carboximidate	HMDB
Dihydroergocornine monomesylate	HMDB
Mesylate, dihydroergocornine	HMDB
Dihydroergocornine mesylate	HMDB
Monomesylate, dihydroergocornine	HMDB

Chemical Formula

C₃₁H₄₁N₅O₅

Average Molecular Weight

563.699

Monoisotopic Molecular Weight

563.31076944

IUPAC Name

N-[2-hydroxy-5,8-dioxo-4,7-bis(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide

Traditional Name

N-{2-hydroxy-4,7-diisopropyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl}-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide

CAS Registry Number

Not Available

SMILES

CC(C)C1N2C(=O)C(NC(=O)C3CC4C(CC5=CNC6=CC=CC4=C56)N(C)C3)(OC2(O)C2CCCN2C1=O)C(C)C

InChI Identifier

InChI=1S/C31H41N5O5/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/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37)

InChI Key

SEALOBQTUQIVGU-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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0251308)

Process

Not Available

Role

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	3.1	ALOGPS
logP	3.06	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.71	ChemAxon
pKa (Strongest Basic)	8.39	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	152.66 m³·mol⁻¹	ChemAxon
Polarizability	60.32 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]+	233.982	30932474
DeepCCS	[M-H]-	231.788	30932474
DeepCCS	[M-2H]-	265.029	30932474
DeepCCS	[M+Na]+	239.894	30932474
AllCCS	[M+H]+	230.4	32859911
AllCCS	[M+H-H2O]+	229.4	32859911
AllCCS	[M+NH4]+	231.4	32859911
AllCCS	[M+Na]+	231.7	32859911
AllCCS	[M-H]-	210.7	32859911
AllCCS	[M+Na-2H]-	212.6	32859911
AllCCS	[M+HCOO]-	214.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydroergocornine	CC(C)C1N2C(=O)C(NC(=O)C3CC4C(CC5=CNC6=CC=CC4=C56)N(C)C3)(OC2(O)C2CCCN2C1=O)C(C)C	4946.4	Standard polar	33892256
Dihydroergocornine	CC(C)C1N2C(=O)C(NC(=O)C3CC4C(CC5=CNC6=CC=CC4=C56)N(C)C3)(OC2(O)C2CCCN2C1=O)C(C)C	4125.5	Standard non polar	33892256
Dihydroergocornine	CC(C)C1N2C(=O)C(NC(=O)C3CC4C(CC5=CNC6=CC=CC4=C56)N(C)C3)(OC2(O)C2CCCN2C1=O)C(C)C	4893.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydroergocornine,2TMS,isomer #1	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	4366.7	Semi standard non polar	33892256
Dihydroergocornine,2TMS,isomer #1	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	4552.1	Standard non polar	33892256
Dihydroergocornine,2TMS,isomer #1	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	5593.4	Standard polar	33892256
Dihydroergocornine,2TMS,isomer #2	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(NC(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)(C(C)C)C(=O)N12	4427.3	Semi standard non polar	33892256
Dihydroergocornine,2TMS,isomer #2	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(NC(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)(C(C)C)C(=O)N12	4451.4	Standard non polar	33892256
Dihydroergocornine,2TMS,isomer #2	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(NC(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)(C(C)C)C(=O)N12	5571.9	Standard polar	33892256
Dihydroergocornine,2TMS,isomer #3	CC(C)C1C(=O)N2CCCC2C2(O)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	4357.9	Semi standard non polar	33892256
Dihydroergocornine,2TMS,isomer #3	CC(C)C1C(=O)N2CCCC2C2(O)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	4489.6	Standard non polar	33892256
Dihydroergocornine,2TMS,isomer #3	CC(C)C1C(=O)N2CCCC2C2(O)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	5618.3	Standard polar	33892256
Dihydroergocornine,3TMS,isomer #1	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	4370.9	Semi standard non polar	33892256
Dihydroergocornine,3TMS,isomer #1	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	4482.3	Standard non polar	33892256
Dihydroergocornine,3TMS,isomer #1	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	5370.9	Standard polar	33892256
Dihydroergocornine,2TBDMS,isomer #1	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12	4760.6	Semi standard non polar	33892256
Dihydroergocornine,2TBDMS,isomer #1	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12	5003.9	Standard non polar	33892256
Dihydroergocornine,2TBDMS,isomer #1	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12	5645.6	Standard polar	33892256
Dihydroergocornine,2TBDMS,isomer #2	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(NC(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)(C(C)C)C(=O)N12	4800.3	Semi standard non polar	33892256
Dihydroergocornine,2TBDMS,isomer #2	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(NC(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)(C(C)C)C(=O)N12	4880.2	Standard non polar	33892256
Dihydroergocornine,2TBDMS,isomer #2	CC(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(NC(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)(C(C)C)C(=O)N12	5653.0	Standard polar	33892256
Dihydroergocornine,2TBDMS,isomer #3	CC(C)C1C(=O)N2CCCC2C2(O)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12	4735.9	Semi standard non polar	33892256
Dihydroergocornine,2TBDMS,isomer #3	CC(C)C1C(=O)N2CCCC2C2(O)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12	4910.0	Standard non polar	33892256
Dihydroergocornine,2TBDMS,isomer #3	CC(C)C1C(=O)N2CCCC2C2(O)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12	5688.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroergocornine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroergocornine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroergocornine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroergocornine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroergocornine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroergocornine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroergocornine 10V, Positive-QTOF	splash10-03di-0000090000-c53c6b92471b5807a6b3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroergocornine 20V, Positive-QTOF	splash10-03k9-0020090000-1e442ab5628568781017	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroergocornine 40V, Positive-QTOF	splash10-00gi-6290310000-f3c5dcf415c8185257aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroergocornine 10V, Negative-QTOF	splash10-03di-0000090000-75e7c0c4542425e4a013	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroergocornine 20V, Negative-QTOF	splash10-03di-0054090000-c2d18c24b20af554f073	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroergocornine 40V, Negative-QTOF	splash10-0udl-7893020000-3864657d80fedff94293	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

4926583

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dihydroergocornine

METLIN ID

Not Available

PubChem Compound

6421038

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 Dihydroergocornine (HMDB0251308)

MOL for HMDB0251308 (Dihydroergocornine)

3D MOL for HMDB0251308 (Dihydroergocornine)

3D SDF for HMDB0251308 (Dihydroergocornine)

3D-SDF for HMDB0251308 (Dihydroergocornine)

PDB for HMDB0251308 (Dihydroergocornine)

3D PDB for HMDB0251308 (Dihydroergocornine)

SMILES for HMDB0251308 (Dihydroergocornine)

INCHI for HMDB0251308 (Dihydroergocornine)

Structure for HMDB0251308 (Dihydroergocornine)

3D Structure for HMDB0251308 (Dihydroergocornine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra