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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:33:19 UTC

Update Date

2021-09-26 23:04:11 UTC

HMDB ID

HMDB0251908

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ergocristine

Description

Ergocristine belongs to the class of organic compounds known as ergotamines, dihydroergotamines, and derivatives. These are organic compounds containing an ergotamine moiety, which is structurally characterized by a benzyl substituent attached to the piperazine ring of the ergopeptine backbone. Ingestion of ergoline alkaloids is known to cause the disease ergotism. Ergoline alkaloids tend to act as a group, producing complex and variable effects of partial agonism or antagonism at adrenergic, dopaminergic, and serotonergic receptors. Ergocristine is a very strong basic compound (based on its pKa). Ergocristine is a potentially toxic compound. Ergocristine is an alkaloid of the ergoline family. Ergometrine is also known to have a non-receptor specific oxytocic activity. In particular, ergoline alkaloids have been shown to have the significant affinity towards the 5-HT1 and 5-HT2 serotonin receptors, D1 and D2 dopamine receptors, and alpha-adrenergic receptors. If necessary, a sympathetic nerve blockade may be carried out, such as brachial plexus blockade. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ergocristine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ergocristine 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          

 45 52  0  0  0  0            999 V2000
   -0.4029   -3.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394   -4.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553   -5.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600   -4.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804   -4.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920   -3.8898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168   -5.3581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5017   -5.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6742   -6.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4592   -6.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618   -6.9716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0628   -7.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785   -8.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -7.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769   -6.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044   -5.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894   -5.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -6.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142   -5.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991   -5.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0716   -6.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8565   -6.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4690   -5.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2965   -5.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5115   -4.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590   -3.8670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0373   -3.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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  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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 17  1  0  0  0  0
 16 18  1  0  0  0  0
  8 19  1  0  0  0  0
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  4 26  1  0  0  0  0
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 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  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  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 34 42  1  0  0  0  0
 37 42  1  0  0  0  0
 41 43  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  2  0  0  0  0
 29 44  1  0  0  0  0
 31 45  1  0  0  0  0
M  END

HMDB0251909
     RDKit          3D
Ergocristinine
 84 91  0  0  0  0  0  0  0  0999 V2000
    1.6322   -2.2509   -2.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122   -1.5812   -2.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -2.5692   -2.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605   -0.8883   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163   -0.2902   -0.6205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091    0.6668   -1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985    1.1004   -2.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5927    1.2037   -0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953    0.0887   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7159    0.4625   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7785   -0.5145    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6972   -1.8198   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7744   -2.6589   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8890   -2.2112    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9931   -0.8969    1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8823   -0.1333    1.7170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3792    1.1156    1.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0925    1.1464    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9091   -0.1128    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1012    2.1962    1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9092    1.8672    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7085    2.4785    0.8230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080    3.8653    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4809    1.8179    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -1.7723   -0.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464   -1.4069    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -1.2466    1.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -2.4440    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -3.3007    1.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695   -4.0219    0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867   -3.0724   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120   -1.9198   -0.1565 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929   -0.5397   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.2210   -0.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9977    0.4141    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950    1.8160   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510    2.4441    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4294    2.5533   -0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6324    3.1320   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7609    3.6176    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7001    3.5299    1.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5330    2.9530    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976   -0.1841   -0.2417 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535    0.1933   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6028    1.2527   -1.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264   -3.2971   -2.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0644   -0.8789   -3.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0220    1.9506   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7036   -3.6808   -0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7140   -2.8853    0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8021   -0.4632    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8157    1.9834    2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7425    2.5234    2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6024    3.1082    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452    2.4689   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664    4.0276   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0237    4.5490    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651    4.1735    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338    0.9995    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111    2.5091    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623   -0.2766    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459   -3.1805   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152   -2.6739    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983   -4.0116    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159   -4.9344    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641   -4.2228    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6171   -2.8587    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406   -3.5154   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9237    0.4533    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769    1.8513   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.3678    0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3901    2.2141   -1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4756    3.2144   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6654    4.0764    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8071    3.9160    2.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7205    2.8919    2.0463 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
  4 25  1  0
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 29 30  1  0
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 31 32  1  0
 32 33  1  0
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 33 35  1  0
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 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
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 41 42  2  0
 35 43  1  0
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 44  4  1  0
 24  8  1  0
 43 26  1  0
 21 10  1  0
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 42 37  1  0
 19 11  1  0
 19 15  2  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  5 53  1  0
  8 54  1  0
  9 55  1  0
 12 56  1  0
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 16 59  1  0
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 28 70  1  0
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 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 35 77  1  0
 36 78  1  0
 36 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  1  0
 41 83  1  0
 42 84  1  0
M  END


  Mrv0541 02241212302D          

 45 52  0  0  0  0            999 V2000
   -0.4029   -3.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394   -4.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553   -5.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600   -4.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804   -4.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920   -3.8898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168   -5.3581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5017   -5.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6742   -6.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4592   -6.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618   -6.9716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0628   -7.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785   -8.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -7.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769   -6.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044   -5.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894   -5.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -6.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142   -5.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991   -5.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0716   -6.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8565   -6.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4690   -5.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2965   -5.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5115   -4.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590   -3.8670    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
   -0.0373   -3.6278    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  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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 17  1  0  0  0  0
 16 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  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  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 34 42  1  0  0  0  0
 37 42  1  0  0  0  0
 41 43  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  2  0  0  0  0
 29 44  1  0  0  0  0
 31 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251908

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1(NC(=O)C2CN(C)C3CC4=CNC5=CC=CC(=C45)C3=C2)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)

> <INCHI_KEY>
HEFIYUQVAZFDEE-UHFFFAOYSA-N

> <FORMULA>
C35H39N5O5

> <MOLECULAR_WEIGHT>
609.7147

> <EXACT_MASS>
609.295119383

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
64.19979864318816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[7-benzyl-2-hydroxy-5,8-dioxo-4-(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>
3.60

> <JCHEM_LOGP>
3.7138986181809197

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.665306843643839

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.695264815276216

> <JCHEM_PKA_STRONGEST_BASIC>
7.7804876673810845

> <JCHEM_POLAR_SURFACE_AREA>
118.21000000000001

> <JCHEM_REFRACTIVITY>
169.05299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{7-benzyl-2-hydroxy-4-isopropyl-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

$$$$

HMDB0251909
     RDKit          3D
Ergocristinine
 84 91  0  0  0  0  0  0  0  0999 V2000
    1.6322   -2.2509   -2.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122   -1.5812   -2.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -2.5692   -2.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605   -0.8883   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163   -0.2902   -0.6205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091    0.6668   -1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985    1.1004   -2.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5927    1.2037   -0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953    0.0887   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7159    0.4625   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7785   -0.5145    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6972   -1.8198   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7744   -2.6589   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8890   -2.2112    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9931   -0.8969    1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8823   -0.1333    1.7170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3792    1.1156    1.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0925    1.1464    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9091   -0.1128    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1012    2.1962    1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9092    1.8672    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7085    2.4785    0.8230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080    3.8653    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4809    1.8179    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -1.7723   -0.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464   -1.4069    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -1.2466    1.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -2.4440    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -3.3007    1.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695   -4.0219    0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867   -3.0724   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120   -1.9198   -0.1565 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929   -0.5397   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.2210   -0.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9977    0.4141    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950    1.8160   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510    2.4441    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4294    2.5533   -0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6324    3.1320   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7609    3.6176    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7001    3.5299    1.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5330    2.9530    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976   -0.1841   -0.2417 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535    0.1933   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6028    1.2527   -1.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264   -3.2971   -2.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816   -1.7483   -2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396   -2.3341   -4.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -0.8789   -3.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892   -3.5042   -2.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093   -2.1447   -2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962   -2.8858   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509   -0.5886    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220    1.9506   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779   -0.9094   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8332   -2.1430   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7036   -3.6808   -0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7140   -2.8853    0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8021   -0.4632    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8157    1.9834    2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7425    2.5234    2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6024    3.1082    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452    2.4689   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664    4.0276   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0237    4.5490    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651    4.1735    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338    0.9995    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111    2.5091    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623   -0.2766    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459   -3.1805   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152   -2.6739    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983   -4.0116    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159   -4.9344    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641   -4.2228    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6171   -2.8587    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406   -3.5154   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9237    0.4533    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769    1.8513   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.3678    0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3901    2.2141   -1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4756    3.2144   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6654    4.0764    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8071    3.9160    2.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7205    2.8919    2.0463 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
  4 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 35 43  1  0
 43 44  1  0
 44 45  2  0
 44  4  1  0
 24  8  1  0
 43 26  1  0
 21 10  1  0
 32 28  1  0
 42 37  1  0
 19 11  1  0
 19 15  2  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  5 53  1  0
  8 54  1  0
  9 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 16 59  1  0
 17 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 35 77  1  0
 36 78  1  0
 36 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  1  0
 41 83  1  0
 42 84  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      -0.752  -7.193   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.380  -8.599   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.477  -9.846   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.912  -8.758   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.443  -8.596   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.212  -7.261   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -5.071 -10.002   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -6.537 -10.476   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.859 -11.982   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -8.324 -12.456   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -5.715 -13.014   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -5.717 -14.554   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.253 -15.031   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.347 -13.786   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.250 -12.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.928 -11.033   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.594 -10.265   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.683 -11.940   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.680  -9.444   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.145  -9.918   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.467 -11.424   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.932 -11.898   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.075 -10.866   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.753  -9.360   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.288  -8.886   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -2.910  -7.218   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -1.575  -6.450   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.070  -6.772   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.574  -4.910   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.906  -4.138   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -2.905  -2.598   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -1.570  -1.830   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.570  -0.290   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.240   0.480   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.320   2.080   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       1.860   2.080   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       2.430   0.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.760  -0.290   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.760  -1.830   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.430  -2.600   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.090  -1.830   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.090  -0.290   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.237  -2.602   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.239  -4.142   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.237  -1.827   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   17   26                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   16                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   11   16                                                  
CONECT   16   15    7   17   18                                             
CONECT   17   16    4                                                       
CONECT   18   16                                                            
CONECT   19    8   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26    4   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   44                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   45                                                  
CONECT   32   31   33   43                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41   34   37                                                  
CONECT   43   41   32   44                                                  
CONECT   44   43   29                                                       
CONECT   45   31                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  104    0
END

COMPND    HMDB0251908
HETATM    1  C1  UNL     1       1.251  -2.504  -1.037  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.293  -1.500  -1.699  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.682  -2.338  -2.497  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.474  -0.867  -0.557  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.393  -0.194   0.371  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.226   0.899   0.016  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.194   1.298  -1.176  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.113   1.567   0.990  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.180   0.650   1.520  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.398   0.852   1.128  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.450  -0.049   1.650  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.327  -0.768   2.813  1.00  0.00           C  
HETATM   13  C11 UNL     1       6.405  -1.566   3.220  1.00  0.00           C  
HETATM   14  C12 UNL     1       7.572  -1.624   2.460  1.00  0.00           C  
HETATM   15  C13 UNL     1       7.705  -0.899   1.280  1.00  0.00           C  
HETATM   16  N2  UNL     1       8.665  -0.737   0.337  1.00  0.00           N  
HETATM   17  C14 UNL     1       8.181   0.113  -0.589  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.876   0.512  -0.238  1.00  0.00           C  
HETATM   19  C16 UNL     1       6.617  -0.140   0.937  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.841   1.367  -0.824  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.891   1.905   0.200  1.00  0.00           C  
HETATM   22  N3  UNL     1       3.863   2.714  -0.340  1.00  0.00           N  
HETATM   23  C19 UNL     1       3.705   2.753  -1.743  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.724   2.846   0.474  1.00  0.00           C  
HETATM   25  O2  UNL     1      -1.178  -1.843   0.089  1.00  0.00           O  
HETATM   26  C21 UNL     1      -2.401  -1.331   0.466  1.00  0.00           C  
HETATM   27  O3  UNL     1      -2.470  -1.100   1.855  1.00  0.00           O  
HETATM   28  C22 UNL     1      -3.563  -2.241   0.108  1.00  0.00           C  
HETATM   29  C23 UNL     1      -3.450  -3.608   0.720  1.00  0.00           C  
HETATM   30  C24 UNL     1      -4.794  -3.902   1.345  1.00  0.00           C  
HETATM   31  C25 UNL     1      -5.639  -2.652   1.179  1.00  0.00           C  
HETATM   32  N4  UNL     1      -4.749  -1.627   0.681  1.00  0.00           N  
HETATM   33  C26 UNL     1      -4.881  -0.210   0.682  1.00  0.00           C  
HETATM   34  O4  UNL     1      -5.830   0.378   1.290  1.00  0.00           O  
HETATM   35  C27 UNL     1      -3.876   0.593  -0.049  1.00  0.00           C  
HETATM   36  C28 UNL     1      -4.435   1.140  -1.353  1.00  0.00           C  
HETATM   37  C29 UNL     1      -5.601   2.017  -1.136  1.00  0.00           C  
HETATM   38  C30 UNL     1      -6.857   1.443  -1.122  1.00  0.00           C  
HETATM   39  C31 UNL     1      -7.939   2.274  -0.920  1.00  0.00           C  
HETATM   40  C32 UNL     1      -7.789   3.640  -0.736  1.00  0.00           C  
HETATM   41  C33 UNL     1      -6.533   4.224  -0.749  1.00  0.00           C  
HETATM   42  C34 UNL     1      -5.449   3.396  -0.951  1.00  0.00           C  
HETATM   43  N5  UNL     1      -2.626  -0.095  -0.257  1.00  0.00           N  
HETATM   44  C35 UNL     1      -1.465   0.114  -1.027  1.00  0.00           C  
HETATM   45  O5  UNL     1      -1.304   0.955  -1.924  1.00  0.00           O  
HETATM   46  H1  UNL     1       2.130  -2.686  -1.659  1.00  0.00           H  
HETATM   47  H2  UNL     1       1.636  -2.077  -0.066  1.00  0.00           H  
HETATM   48  H3  UNL     1       0.735  -3.448  -0.780  1.00  0.00           H  
HETATM   49  H4  UNL     1       0.851  -0.778  -2.311  1.00  0.00           H  
HETATM   50  H5  UNL     1      -0.158  -3.199  -2.962  1.00  0.00           H  
HETATM   51  H6  UNL     1      -1.159  -1.665  -3.244  1.00  0.00           H  
HETATM   52  H7  UNL     1      -1.426  -2.750  -1.780  1.00  0.00           H  
HETATM   53  H8  UNL     1       0.404  -0.534   1.356  1.00  0.00           H  
HETATM   54  H9  UNL     1       1.441   1.877   1.845  1.00  0.00           H  
HETATM   55  H10 UNL     1       2.896  -0.133   2.199  1.00  0.00           H  
HETATM   56  H11 UNL     1       4.421  -0.690   3.360  1.00  0.00           H  
HETATM   57  H12 UNL     1       6.319  -2.141   4.143  1.00  0.00           H  
HETATM   58  H13 UNL     1       8.396  -2.232   2.769  1.00  0.00           H  
HETATM   59  H14 UNL     1       9.594  -1.180   0.326  1.00  0.00           H  
HETATM   60  H15 UNL     1       8.694   0.458  -1.480  1.00  0.00           H  
HETATM   61  H16 UNL     1       5.243   0.744  -1.555  1.00  0.00           H  
HETATM   62  H17 UNL     1       6.244   2.222  -1.398  1.00  0.00           H  
HETATM   63  H18 UNL     1       5.539   2.616   0.830  1.00  0.00           H  
HETATM   64  H19 UNL     1       3.673   1.762  -2.225  1.00  0.00           H  
HETATM   65  H20 UNL     1       2.817   3.376  -2.036  1.00  0.00           H  
HETATM   66  H21 UNL     1       4.592   3.296  -2.177  1.00  0.00           H  
HETATM   67  H22 UNL     1       3.022   3.423   1.390  1.00  0.00           H  
HETATM   68  H23 UNL     1       1.907   3.405  -0.037  1.00  0.00           H  
HETATM   69  H24 UNL     1      -2.310  -0.169   2.085  1.00  0.00           H  
HETATM   70  H25 UNL     1      -3.666  -2.247  -0.993  1.00  0.00           H  
HETATM   71  H26 UNL     1      -3.237  -4.325  -0.122  1.00  0.00           H  
HETATM   72  H27 UNL     1      -2.624  -3.723   1.433  1.00  0.00           H  
HETATM   73  H28 UNL     1      -4.617  -4.156   2.397  1.00  0.00           H  
HETATM   74  H29 UNL     1      -5.247  -4.752   0.806  1.00  0.00           H  
HETATM   75  H30 UNL     1      -6.475  -2.794   0.470  1.00  0.00           H  
HETATM   76  H31 UNL     1      -6.004  -2.390   2.213  1.00  0.00           H  
HETATM   77  H32 UNL     1      -3.615   1.509   0.558  1.00  0.00           H  
HETATM   78  H33 UNL     1      -3.681   1.663  -1.942  1.00  0.00           H  
HETATM   79  H34 UNL     1      -4.768   0.264  -1.986  1.00  0.00           H  
HETATM   80  H35 UNL     1      -7.029   0.380  -1.260  1.00  0.00           H  
HETATM   81  H36 UNL     1      -8.944   1.826  -0.905  1.00  0.00           H  
HETATM   82  H37 UNL     1      -8.644   4.285  -0.578  1.00  0.00           H  
HETATM   83  H38 UNL     1      -6.380   5.279  -0.608  1.00  0.00           H  
HETATM   84  H39 UNL     1      -4.454   3.829  -0.966  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    4   49
CONECT    3   50   51   52
CONECT    4    5   25   44
CONECT    5    6   53
CONECT    6    7    7    8
CONECT    8    9   24   54
CONECT    9   10   10   55
CONECT   10   11   21
CONECT   11   12   12   19
CONECT   12   13   56
CONECT   13   14   14   57
CONECT   14   15   58
CONECT   15   16   19   19
CONECT   16   17   59
CONECT   17   18   18   60
CONECT   18   19   20
CONECT   20   21   61   62
CONECT   21   22   63
CONECT   22   23   24
CONECT   23   64   65   66
CONECT   24   67   68
CONECT   25   26
CONECT   26   27   28   43
CONECT   27   69
CONECT   28   29   32   70
CONECT   29   30   71   72
CONECT   30   31   73   74
CONECT   31   32   75   76
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   43   77
CONECT   36   37   78   79
CONECT   37   38   38   42
CONECT   38   39   80
CONECT   39   40   40   81
CONECT   40   41   82
CONECT   41   42   42   83
CONECT   42   84
CONECT   43   44
CONECT   44   45   45
END

HMDB0251909
     RDKit          3D
Ergocristinine
 84 91  0  0  0  0  0  0  0  0999 V2000
    1.6322   -2.2509   -2.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122   -1.5812   -2.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -2.5692   -2.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605   -0.8883   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163   -0.2902   -0.6205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091    0.6668   -1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985    1.1004   -2.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5927    1.2037   -0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953    0.0887   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7159    0.4625   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7785   -0.5145    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6972   -1.8198   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7744   -2.6589   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8890   -2.2112    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9931   -0.8969    1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8823   -0.1333    1.7170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3792    1.1156    1.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0925    1.1464    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9091   -0.1128    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1012    2.1962    1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9092    1.8672    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7085    2.4785    0.8230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080    3.8653    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4809    1.8179    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -1.7723   -0.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464   -1.4069    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -1.2466    1.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -2.4440    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -3.3007    1.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695   -4.0219    0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867   -3.0724   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120   -1.9198   -0.1565 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929   -0.5397   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.2210   -0.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9977    0.4141    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950    1.8160   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510    2.4441    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4294    2.5533   -0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6324    3.1320   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7609    3.6176    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7001    3.5299    1.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5330    2.9530    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976   -0.1841   -0.2417 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535    0.1933   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6028    1.2527   -1.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264   -3.2971   -2.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816   -1.7483   -2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396   -2.3341   -4.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -0.8789   -3.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892   -3.5042   -2.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093   -2.1447   -2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962   -2.8858   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509   -0.5886    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220    1.9506   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779   -0.9094   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8332   -2.1430   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7036   -3.6808   -0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7140   -2.8853    0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8021   -0.4632    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8157    1.9834    2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7425    2.5234    2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6024    3.1082    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452    2.4689   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664    4.0276   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0237    4.5490    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651    4.1735    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338    0.9995    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111    2.5091    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623   -0.2766    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459   -3.1805   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152   -2.6739    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983   -4.0116    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159   -4.9344    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641   -4.2228    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6171   -2.8587    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406   -3.5154   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9237    0.4533    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769    1.8513   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.3678    0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3901    2.2141   -1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4756    3.2144   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6654    4.0764    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8071    3.9160    2.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7205    2.8919    2.0463 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
  4 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 35 43  1  0
 43 44  1  0
 44 45  2  0
 44  4  1  0
 24  8  1  0
 43 26  1  0
 21 10  1  0
 32 28  1  0
 42 37  1  0
 19 11  1  0
 19 15  2  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  5 53  1  0
  8 54  1  0
  9 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 16 59  1  0
 17 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 35 77  1  0
 36 78  1  0
 36 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  1  0
 41 83  1  0
 42 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₅H₃₉N₅O₅

Average Molecular Weight

609.7147

Monoisotopic Molecular Weight

609.295119383

IUPAC Name

N-[7-benzyl-2-hydroxy-5,8-dioxo-4-(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-{7-benzyl-2-hydroxy-4-isopropyl-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)C1(NC(=O)C2CN(C)C3CC4=CNC5=CC=CC(=C45)C3=C2)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O

InChI Identifier

InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)

InChI Key

HEFIYUQVAZFDEE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergotamines, dihydroergotamines, and derivatives. These are organic compounds containing an ergotamine moiety, which is structurally characterized by a benzyl substituent attached to the piperazine ring of the ergopeptine backbone.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Ergoline and derivatives

Sub Class

Lysergic acids and derivatives

Direct Parent

Ergotamines, dihydroergotamines, and derivatives

Alternative Parents

Substituents

Ergotamine
Hybrid peptide
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
Monocyclic benzene moiety
1,4-diazinane
Benzenoid
Oxazolidinone
Piperazine
Pyrrole
Pyrrolidine
Heteroaromatic compound
Oxazolidine
Tertiary carboxylic acid amide
Carboxamide group
Tertiary amine
Amino acid or derivatives
Lactam
Tertiary aliphatic amine
Secondary carboxylic acid amide
Orthocarboxylic acid derivative
Carboxylic acid derivative
Organoheterocyclic compound
Alkanolamine
Oxacycle
Azacycle
Organooxygen compound
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Amine
Organonitrogen compound
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)

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	3.6	ALOGPS
logP	3.71	ChemAxon
logS	-3.5	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	5	ChemAxon
Refractivity	169.05 m³·mol⁻¹	ChemAxon
Polarizability	64.2 Å³	ChemAxon
Number of Rings	8	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-2H]-	284.526	30932474
DeepCCS	[M+Na]+	258.898	30932474
AllCCS	[M+H]+	241.8	32859911
AllCCS	[M+H-H2O]+	241.0	32859911
AllCCS	[M+NH4]+	242.6	32859911
AllCCS	[M+Na]+	242.8	32859911
AllCCS	[M-H]-	214.5	32859911
AllCCS	[M+Na-2H]-	216.6	32859911
AllCCS	[M+HCOO]-	219.1	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ergocristine,1TMS,isomer #1	CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)OC2(O[Si](C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	4972.3	Semi standard non polar	33892256
Ergocristine,1TMS,isomer #1	CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)OC2(O[Si](C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	4838.1	Standard non polar	33892256
Ergocristine,1TMS,isomer #1	CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)OC2(O[Si](C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	6496.0	Standard polar	33892256
Ergocristine,1TMS,isomer #2	CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)[Si](C)(C)C)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	4842.8	Semi standard non polar	33892256
Ergocristine,1TMS,isomer #2	CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)[Si](C)(C)C)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	4869.0	Standard non polar	33892256
Ergocristine,1TMS,isomer #2	CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)[Si](C)(C)C)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	6541.4	Standard polar	33892256
Ergocristine,1TMS,isomer #3	CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	4944.6	Semi standard non polar	33892256
Ergocristine,1TMS,isomer #3	CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	4840.0	Standard non polar	33892256
Ergocristine,1TMS,isomer #3	CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	6504.1	Standard polar	33892256
Ergocristine,2TMS,isomer #1	CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)[Si](C)(C)C)OC2(O[Si](C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	4827.9	Semi standard non polar	33892256
Ergocristine,2TMS,isomer #1	CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)[Si](C)(C)C)OC2(O[Si](C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	4860.2	Standard non polar	33892256
Ergocristine,2TMS,isomer #1	CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)[Si](C)(C)C)OC2(O[Si](C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	6311.6	Standard polar	33892256
Ergocristine,2TMS,isomer #2	CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C)CC3N(C)C2)OC2(O[Si](C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	4887.1	Semi standard non polar	33892256
Ergocristine,2TMS,isomer #2	CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C)CC3N(C)C2)OC2(O[Si](C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	4799.9	Standard non polar	33892256
Ergocristine,2TMS,isomer #2	CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C)CC3N(C)C2)OC2(O[Si](C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	6303.1	Standard polar	33892256
Ergocristine,2TMS,isomer #3	CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C)CC3N(C)C2)[Si](C)(C)C)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	4805.2	Semi standard non polar	33892256
Ergocristine,2TMS,isomer #3	CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C)CC3N(C)C2)[Si](C)(C)C)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	4845.3	Standard non polar	33892256
Ergocristine,2TMS,isomer #3	CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C)CC3N(C)C2)[Si](C)(C)C)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	6340.6	Standard polar	33892256
Ergocristine,3TMS,isomer #1	CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C)CC3N(C)C2)[Si](C)(C)C)OC2(O[Si](C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	4808.6	Semi standard non polar	33892256
Ergocristine,3TMS,isomer #1	CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C)CC3N(C)C2)[Si](C)(C)C)OC2(O[Si](C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	4840.5	Standard non polar	33892256
Ergocristine,3TMS,isomer #1	CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C)CC3N(C)C2)[Si](C)(C)C)OC2(O[Si](C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	6078.8	Standard polar	33892256
Ergocristine,1TBDMS,isomer #1	CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)OC2(O[Si](C)(C)C(C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	5186.7	Semi standard non polar	33892256
Ergocristine,1TBDMS,isomer #1	CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)OC2(O[Si](C)(C)C(C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	5066.6	Standard non polar	33892256
Ergocristine,1TBDMS,isomer #1	CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)OC2(O[Si](C)(C)C(C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	6547.8	Standard polar	33892256
Ergocristine,1TBDMS,isomer #2	CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)[Si](C)(C)C(C)(C)C)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	5059.4	Semi standard non polar	33892256
Ergocristine,1TBDMS,isomer #2	CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)[Si](C)(C)C(C)(C)C)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	5084.5	Standard non polar	33892256
Ergocristine,1TBDMS,isomer #2	CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)[Si](C)(C)C(C)(C)C)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	6588.9	Standard polar	33892256
Ergocristine,1TBDMS,isomer #3	CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C(C)(C)C)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	5129.4	Semi standard non polar	33892256
Ergocristine,1TBDMS,isomer #3	CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C(C)(C)C)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	5025.2	Standard non polar	33892256
Ergocristine,1TBDMS,isomer #3	CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C(C)(C)C)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	6576.5	Standard polar	33892256
Ergocristine,2TBDMS,isomer #1	CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)[Si](C)(C)C(C)(C)C)OC2(O[Si](C)(C)C(C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	5240.7	Semi standard non polar	33892256
Ergocristine,2TBDMS,isomer #1	CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)[Si](C)(C)C(C)(C)C)OC2(O[Si](C)(C)C(C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	5283.8	Standard non polar	33892256
Ergocristine,2TBDMS,isomer #1	CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)[Si](C)(C)C(C)(C)C)OC2(O[Si](C)(C)C(C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	6333.3	Standard polar	33892256
Ergocristine,2TBDMS,isomer #2	CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C(C)(C)C)CC3N(C)C2)OC2(O[Si](C)(C)C(C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	5276.5	Semi standard non polar	33892256
Ergocristine,2TBDMS,isomer #2	CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C(C)(C)C)CC3N(C)C2)OC2(O[Si](C)(C)C(C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	5201.6	Standard non polar	33892256
Ergocristine,2TBDMS,isomer #2	CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C(C)(C)C)CC3N(C)C2)OC2(O[Si](C)(C)C(C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	6366.4	Standard polar	33892256
Ergocristine,2TBDMS,isomer #3	CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C(C)(C)C)CC3N(C)C2)[Si](C)(C)C(C)(C)C)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	5189.0	Semi standard non polar	33892256
Ergocristine,2TBDMS,isomer #3	CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C(C)(C)C)CC3N(C)C2)[Si](C)(C)C(C)(C)C)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	5237.4	Standard non polar	33892256
Ergocristine,2TBDMS,isomer #3	CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C(C)(C)C)CC3N(C)C2)[Si](C)(C)C(C)(C)C)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O	6391.0	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ergocristine 30V, Positive-QTOF	splash10-0adi-0089000000-aeb1e8528313eebff9d2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ergocristine 40V, Positive-QTOF	splash10-05fr-0192000000-6a63208107ddccf9b39d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ergocristine 20V, Positive-QTOF	splash10-0006-0013093000-1b0fea51c7fe0dedfde9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ergocristine 10V, Positive-QTOF	splash10-03di-0000039000-c69211be46cc2870d7bc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ergocristine 50V, Positive-QTOF	splash10-05fr-0390000000-e1f07783820b230966fc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ergocristine 20V, Positive-QTOF	splash10-0006-0013093000-608600897b7d5682d5f7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ergocristine 30V, Positive-QTOF	splash10-0adi-0089000000-9f03a24b346c4a0525f9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ergocristine 50V, Positive-QTOF	splash10-05fr-0390000000-c889004b1cbb17a2939b	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergocristine 10V, Positive-QTOF	splash10-03di-0012029000-9a018cf7b722914999a0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergocristine 20V, Positive-QTOF	splash10-0zfu-3092021000-0a198fcee08b7c28091d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergocristine 40V, Positive-QTOF	splash10-00di-6291000000-37a1ed4ec31119a247d8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergocristine 10V, Negative-QTOF	splash10-08fr-0029024000-98afdccc16056646ad0b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergocristine 20V, Negative-QTOF	splash10-00kr-3279061000-aebfaeae22d86e744678	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergocristine 40V, Negative-QTOF	splash10-0g4i-9730000000-37e2f6daf69bab611e50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergocristine 10V, Positive-QTOF	splash10-03di-0000009000-d646e0db5d212a9b1f86	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergocristine 20V, Positive-QTOF	splash10-03di-0084049000-93ad6ca9490700177497	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergocristine 40V, Positive-QTOF	splash10-00di-0090020000-64570a453017341fe142	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergocristine 10V, Negative-QTOF	splash10-0a4i-0000009000-21c3927cf13f38eaf54f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergocristine 20V, Negative-QTOF	splash10-0a4i-0066029000-1052a1acaceff9c662e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergocristine 40V, Negative-QTOF	splash10-006x-2192001000-a805021c248fab52d515	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

Ergocristine

METLIN ID

Not Available

PubChem Compound

98255

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 Ergocristine (HMDB0251908)

MOL for HMDB0251908 (Ergocristine)

3D MOL for HMDB0251908 (Ergocristine)

3D SDF for HMDB0251908 (Ergocristine)

3D-SDF for HMDB0251908 (Ergocristine)

PDB for HMDB0251908 (Ergocristine)

3D PDB for HMDB0251908 (Ergocristine)

SMILES for HMDB0251908 (Ergocristine)

INCHI for HMDB0251908 (Ergocristine)

Structure for HMDB0251908 (Ergocristine)

3D Structure for HMDB0251908 (Ergocristine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra