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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:38:47 UTC

Update Date

2021-09-26 23:03:15 UTC

HMDB ID

HMDB0251310

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dihydroergocryptine

Description

Dihydroergocryptine, also known as almirid or cripar, 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 significant number of articles have been published on Dihydroergocryptine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dihydroergocryptine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dihydroergocryptine 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

  Mrv1652309112110392D          

 42 48  0  0  0  0            999 V2000
    9.9958    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2857    2.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2944    3.3353    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
    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
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    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
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    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  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
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  5 14  1  0  0  0  0
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 36 37  1  0  0  0  0
 27 37  1  0  0  0  0
 37 38  2  0  0  0  0
 30 38  1  0  0  0  0
 33 38  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 25 40  1  0  0  0  0
 39 41  1  0  0  0  0
 13 42  1  0  0  0  0
M  END

HMDB0251310
     RDKit          3D
Dihydroergocryptine
 85 91  0  0  0  0  0  0  0  0999 V2000
   -4.6678   -3.6090    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0117   -2.9283   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8775   -4.0395   -1.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0825   -1.8106   -1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018   -0.6989   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2980   -0.0105    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4014   -0.4585   -0.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284    1.2844    0.7168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791    1.9537    1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6857    2.9213    2.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913    2.6383    2.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907    2.1719    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1273    0.8216    1.9657 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1523    1.3838    1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2926    1.2642   -3.0212 C   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
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 39 85  1  0
M  END

  Mrv1652309112110392D          

 42 48  0  0  0  0            999 V2000
    9.9958    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2857    2.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2944    3.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8655    3.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    7.5037    0.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 27 37  1  0  0  0  0
 37 38  2  0  0  0  0
 30 38  1  0  0  0  0
 33 38  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 25 40  1  0  0  0  0
 39 41  1  0  0  0  0
 13 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251310

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC1N2C(=O)C(NC(=O)C3CC4C(CC5=CNC6=CC=CC4=C56)N(C)C3)(OC2(O)C2CCCN2C1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)

> <INCHI_KEY>
PBUNVLRHZGSROC-UHFFFAOYSA-N

> <FORMULA>
C32H43N5O5

> <MOLECULAR_WEIGHT>
577.726

> <EXACT_MASS>
577.326419505

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
62.51643503035274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(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>
3.28

> <JCHEM_LOGP>
3.425730176950885

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.751331832919815

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.713419134564882

> <JCHEM_PKA_STRONGEST_BASIC>
8.394841231772343

> <JCHEM_POLAR_SURFACE_AREA>
118.21000000000001

> <JCHEM_REFRACTIVITY>
157.3346

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-hydroxy-4-isopropyl-7-(2-methylpropyl)-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

$$$$

HMDB0251310
     RDKit          3D
Dihydroergocryptine
 85 91  0  0  0  0  0  0  0  0999 V2000
   -4.6678   -3.6090    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0117   -2.9283   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8775   -4.0395   -1.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0825   -1.8106   -1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018   -0.6989   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2980   -0.0105    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4014   -0.4585   -0.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284    1.2844    0.7168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791    1.9537    1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6857    2.9213    2.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913    2.6383    2.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907    2.1719    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112    1.5025    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194    1.1819    1.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830    2.3628   -0.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800    1.5433   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076    0.9107   -0.2625 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097    1.4851    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    2.6936    0.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115    0.5912    1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -0.4419    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501   -1.2816    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4623   -1.5342   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9763   -1.7424   -1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9357   -1.9666   -2.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2864   -1.9782   -2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7402   -1.7654   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9488   -1.7124   -0.2775 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379   -1.4633    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3606   -1.3618    1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7864   -1.5511    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4605   -1.1171    2.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104   -0.6036    2.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1273    0.8216    1.9657 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1523    1.3838    1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424    1.4348    1.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943    2.1735   -2.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926    1.2642   -3.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138    3.5300   -2.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    0.4539   -1.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271   -0.1758   -2.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    0.3277   -0.4694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929   -2.9728    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6578   -4.0414    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3719   -4.4862    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0513   -2.6275   -0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4322   -4.9169   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2809   -3.6043   -2.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982   -4.2178   -1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993   -1.3823   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970   -2.2780   -1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7019   -1.0428    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0469    2.4975    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0067    1.2718    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9972    2.8052    3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8390    3.9725    1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9383    1.8061    2.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5802    3.5433    2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968    3.0897    0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153    0.2090    1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156   -0.1456   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860    0.0483    1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -1.1170   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121    0.0529   -0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097   -2.2817    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288   -1.7365   -1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896   -2.1353   -3.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0301   -2.1529   -2.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8673   -1.8403   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704   -1.3575    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9080   -0.4225    3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3149   -2.1267    2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414   -0.8479    2.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134    1.2419    0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133    2.4979    1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    1.0777    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860    2.4261    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    1.7132    2.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994    2.2150   -3.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025    0.2339   -2.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426    1.6217   -2.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1358    1.3040   -4.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291    4.1906   -2.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878    3.5414   -2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116    3.9943   -1.2360 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
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  9 10  1  0
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 16 37  1  0
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 37 39  1  0
 16 40  1  0
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 40 42  1  0
 42  5  1  0
 12  8  1  0
 42 13  1  0
 36 20  1  0
 33 22  1  0
 31 23  1  0
 31 27  2  0
  1 43  1  0
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  1 45  1  0
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 38 81  1  0
 38 82  1  0
 39 83  1  0
 39 84  1  0
 39 85  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      18.659   3.902   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.333   4.686   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.349   6.226   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.992   3.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.666   4.714   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.682   6.254   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      16.024   7.010   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      13.357   7.038   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      13.052   8.547   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.523   8.724   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.881   7.324   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.015   6.282   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.999   4.742   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      13.324   3.958   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      12.989   2.455   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.007   1.300   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.455   2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.844   3.723   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.423   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.740  -0.027   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.074   0.028   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      10.122   1.540   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       8.788   2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.788   3.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.453  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.120  -0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.655  -0.476   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -0.250   0.770   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.335   3.522   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.479   4.553   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.944   4.077   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.453   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       7.454  -0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.121  -2.310   0.000  0.00  0.00           C+0
HETATM   42  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                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   18   42                                             
CONECT   14   13    5   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   22                                             
CONECT   18   17   13                                                       
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   40                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   37                                                  
CONECT   28   27   29   39                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   27   38                                                  
CONECT   38   37   30   33                                                  
CONECT   39   28   40   41                                                  
CONECT   40   39   25                                                       
CONECT   41   39                                                            
CONECT   42   13                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   96    0
END

COMPND    HMDB0251310
HETATM    1  C1  UNL     1      -4.668  -3.609   0.571  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.012  -2.928  -0.739  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.877  -4.039  -1.804  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.083  -1.811  -1.067  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.002  -0.699  -0.102  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.298  -0.011   0.079  1.00  0.00           C  
HETATM    7  O1  UNL     1      -6.401  -0.458  -0.280  1.00  0.00           O  
HETATM    8  N1  UNL     1      -5.328   1.284   0.717  1.00  0.00           N  
HETATM    9  C7  UNL     1      -6.379   1.954   1.426  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.686   2.921   2.374  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.191   2.638   2.178  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.191   2.172   0.730  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.911   1.503   0.334  1.00  0.00           C  
HETATM   14  O2  UNL     1      -2.219   1.182   1.505  1.00  0.00           O  
HETATM   15  O3  UNL     1      -2.083   2.363  -0.391  1.00  0.00           O  
HETATM   16  C12 UNL     1      -1.180   1.543  -1.073  1.00  0.00           C  
HETATM   17  N2  UNL     1      -0.208   0.911  -0.263  1.00  0.00           N  
HETATM   18  C13 UNL     1       0.910   1.485   0.382  1.00  0.00           C  
HETATM   19  O4  UNL     1       1.232   2.694   0.344  1.00  0.00           O  
HETATM   20  C14 UNL     1       1.812   0.591   1.195  1.00  0.00           C  
HETATM   21  C15 UNL     1       2.364  -0.442   0.262  1.00  0.00           C  
HETATM   22  C16 UNL     1       3.450  -1.282   0.872  1.00  0.00           C  
HETATM   23  C17 UNL     1       4.462  -1.534  -0.212  1.00  0.00           C  
HETATM   24  C18 UNL     1       3.976  -1.742  -1.498  1.00  0.00           C  
HETATM   25  C19 UNL     1       4.936  -1.967  -2.489  1.00  0.00           C  
HETATM   26  C20 UNL     1       6.286  -1.978  -2.194  1.00  0.00           C  
HETATM   27  C21 UNL     1       6.740  -1.765  -0.891  1.00  0.00           C  
HETATM   28  N3  UNL     1       7.949  -1.712  -0.278  1.00  0.00           N  
HETATM   29  C22 UNL     1       7.738  -1.463   1.051  1.00  0.00           C  
HETATM   30  C23 UNL     1       6.361  -1.362   1.253  1.00  0.00           C  
HETATM   31  C24 UNL     1       5.786  -1.551   0.048  1.00  0.00           C  
HETATM   32  C25 UNL     1       5.461  -1.117   2.407  1.00  0.00           C  
HETATM   33  C26 UNL     1       4.110  -0.604   2.054  1.00  0.00           C  
HETATM   34  N4  UNL     1       4.127   0.822   1.966  1.00  0.00           N  
HETATM   35  C27 UNL     1       5.152   1.384   1.149  1.00  0.00           C  
HETATM   36  C28 UNL     1       2.842   1.435   1.850  1.00  0.00           C  
HETATM   37  C29 UNL     1      -0.694   2.174  -2.341  1.00  0.00           C  
HETATM   38  C30 UNL     1       0.293   1.264  -3.021  1.00  0.00           C  
HETATM   39  C31 UNL     1      -0.114   3.530  -2.159  1.00  0.00           C  
HETATM   40  C32 UNL     1      -2.147   0.454  -1.534  1.00  0.00           C  
HETATM   41  O5  UNL     1      -2.127  -0.176  -2.617  1.00  0.00           O  
HETATM   42  N5  UNL     1      -3.051   0.328  -0.469  1.00  0.00           N  
HETATM   43  H1  UNL     1      -4.893  -2.973   1.449  1.00  0.00           H  
HETATM   44  H2  UNL     1      -3.658  -4.041   0.575  1.00  0.00           H  
HETATM   45  H3  UNL     1      -5.372  -4.486   0.644  1.00  0.00           H  
HETATM   46  H4  UNL     1      -6.051  -2.628  -0.712  1.00  0.00           H  
HETATM   47  H5  UNL     1      -5.432  -4.917  -1.478  1.00  0.00           H  
HETATM   48  H6  UNL     1      -5.281  -3.604  -2.761  1.00  0.00           H  
HETATM   49  H7  UNL     1      -3.798  -4.218  -1.989  1.00  0.00           H  
HETATM   50  H8  UNL     1      -4.399  -1.382  -2.068  1.00  0.00           H  
HETATM   51  H9  UNL     1      -3.097  -2.278  -1.303  1.00  0.00           H  
HETATM   52  H10 UNL     1      -3.702  -1.043   0.916  1.00  0.00           H  
HETATM   53  H11 UNL     1      -7.047   2.498   0.728  1.00  0.00           H  
HETATM   54  H12 UNL     1      -7.007   1.272   2.032  1.00  0.00           H  
HETATM   55  H13 UNL     1      -5.997   2.805   3.413  1.00  0.00           H  
HETATM   56  H14 UNL     1      -5.839   3.973   1.998  1.00  0.00           H  
HETATM   57  H15 UNL     1      -3.938   1.806   2.847  1.00  0.00           H  
HETATM   58  H16 UNL     1      -3.580   3.543   2.330  1.00  0.00           H  
HETATM   59  H17 UNL     1      -4.397   3.090   0.118  1.00  0.00           H  
HETATM   60  H18 UNL     1      -2.215   0.209   1.685  1.00  0.00           H  
HETATM   61  H19 UNL     1      -0.316  -0.146  -0.104  1.00  0.00           H  
HETATM   62  H20 UNL     1       1.186   0.048   1.946  1.00  0.00           H  
HETATM   63  H21 UNL     1       1.539  -1.117  -0.026  1.00  0.00           H  
HETATM   64  H22 UNL     1       2.712   0.053  -0.680  1.00  0.00           H  
HETATM   65  H23 UNL     1       3.110  -2.282   1.208  1.00  0.00           H  
HETATM   66  H24 UNL     1       2.929  -1.736  -1.742  1.00  0.00           H  
HETATM   67  H25 UNL     1       4.590  -2.135  -3.517  1.00  0.00           H  
HETATM   68  H26 UNL     1       7.030  -2.153  -2.968  1.00  0.00           H  
HETATM   69  H27 UNL     1       8.867  -1.840  -0.746  1.00  0.00           H  
HETATM   70  H28 UNL     1       8.470  -1.358   1.832  1.00  0.00           H  
HETATM   71  H29 UNL     1       5.908  -0.422   3.135  1.00  0.00           H  
HETATM   72  H30 UNL     1       5.315  -2.127   2.890  1.00  0.00           H  
HETATM   73  H31 UNL     1       3.441  -0.848   2.934  1.00  0.00           H  
HETATM   74  H32 UNL     1       5.013   1.242   0.062  1.00  0.00           H  
HETATM   75  H33 UNL     1       5.113   2.498   1.306  1.00  0.00           H  
HETATM   76  H34 UNL     1       6.146   1.078   1.519  1.00  0.00           H  
HETATM   77  H35 UNL     1       2.986   2.426   1.336  1.00  0.00           H  
HETATM   78  H36 UNL     1       2.497   1.713   2.881  1.00  0.00           H  
HETATM   79  H37 UNL     1      -1.599   2.215  -3.022  1.00  0.00           H  
HETATM   80  H38 UNL     1       0.203   0.234  -2.605  1.00  0.00           H  
HETATM   81  H39 UNL     1       1.343   1.622  -2.861  1.00  0.00           H  
HETATM   82  H40 UNL     1       0.136   1.304  -4.115  1.00  0.00           H  
HETATM   83  H41 UNL     1      -0.529   4.191  -2.986  1.00  0.00           H  
HETATM   84  H42 UNL     1       0.988   3.541  -2.193  1.00  0.00           H  
HETATM   85  H43 UNL     1      -0.512   3.994  -1.236  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    4   46
CONECT    3   47   48   49
CONECT    4    5   50   51
CONECT    5    6   42   52
CONECT    6    7    7    8
CONECT    8    9   12
CONECT    9   10   53   54
CONECT   10   11   55   56
CONECT   11   12   57   58
CONECT   12   13   59
CONECT   13   14   15   42
CONECT   14   60
CONECT   15   16
CONECT   16   17   37   40
CONECT   17   18   61
CONECT   18   19   19   20
CONECT   20   21   36   62
CONECT   21   22   63   64
CONECT   22   23   33   65
CONECT   23   24   24   31
CONECT   24   25   66
CONECT   25   26   26   67
CONECT   26   27   68
CONECT   27   28   31   31
CONECT   28   29   69
CONECT   29   30   30   70
CONECT   30   31   32
CONECT   32   33   71   72
CONECT   33   34   73
CONECT   34   35   36
CONECT   35   74   75   76
CONECT   36   77   78
CONECT   37   38   39   79
CONECT   38   80   81   82
CONECT   39   83   84   85
CONECT   40   41   41   42
END

HMDB0251310
     RDKit          3D
Dihydroergocryptine
 85 91  0  0  0  0  0  0  0  0999 V2000
   -4.6678   -3.6090    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0117   -2.9283   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8775   -4.0395   -1.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0825   -1.8106   -1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018   -0.6989   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2980   -0.0105    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4014   -0.4585   -0.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284    1.2844    0.7168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791    1.9537    1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6857    2.9213    2.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913    2.6383    2.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907    2.1719    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112    1.5025    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194    1.1819    1.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830    2.3628   -0.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800    1.5433   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076    0.9107   -0.2625 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097    1.4851    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    2.6936    0.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115    0.5912    1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -0.4419    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501   -1.2816    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4623   -1.5342   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9763   -1.7424   -1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9357   -1.9666   -2.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2864   -1.9782   -2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7402   -1.7654   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9488   -1.7124   -0.2775 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379   -1.4633    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3606   -1.3618    1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7864   -1.5511    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4605   -1.1171    2.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104   -0.6036    2.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1273    0.8216    1.9657 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1523    1.3838    1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424    1.4348    1.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943    2.1735   -2.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926    1.2642   -3.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138    3.5300   -2.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    0.4539   -1.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271   -0.1758   -2.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    0.3277   -0.4694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929   -2.9728    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6578   -4.0414    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3719   -4.4862    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0513   -2.6275   -0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4322   -4.9169   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2809   -3.6043   -2.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982   -4.2178   -1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993   -1.3823   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970   -2.2780   -1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7019   -1.0428    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0469    2.4975    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0067    1.2718    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9972    2.8052    3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8390    3.9725    1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9383    1.8061    2.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5802    3.5433    2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968    3.0897    0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153    0.2090    1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156   -0.1456   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860    0.0483    1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -1.1170   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121    0.0529   -0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097   -2.2817    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288   -1.7365   -1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896   -2.1353   -3.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0301   -2.1529   -2.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8673   -1.8403   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704   -1.3575    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9080   -0.4225    3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3149   -2.1267    2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414   -0.8479    2.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134    1.2419    0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133    2.4979    1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    1.0777    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860    2.4261    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    1.7132    2.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994    2.2150   -3.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025    0.2339   -2.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426    1.6217   -2.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1358    1.3040   -4.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291    4.1906   -2.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878    3.5414   -2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116    3.9943   -1.2360 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 16 37  1  0
 37 38  1  0
 37 39  1  0
 16 40  1  0
 40 41  2  0
 40 42  1  0
 42  5  1  0
 12  8  1  0
 42 13  1  0
 36 20  1  0
 33 22  1  0
 31 23  1  0
 31 27  2  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 14 60  1  0
 17 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 28 69  1  0
 29 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  0
 35 74  1  0
 35 75  1  0
 35 76  1  0
 36 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  0
 38 81  1  0
 38 82  1  0
 39 83  1  0
 39 84  1  0
 39 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[2-Hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(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
Almirid	HMDB
Cripar	HMDB
Dihydroergocryptine mesylate	HMDB
Dihydroergocryptine monomesylate	HMDB
Dihydroergokryptine mesylate	HMDB
Dihydroergokryptine monomesylate	HMDB
Mesylate, dihydroergocryptine	HMDB
Mesylate, dihydroergokryptine	HMDB
Monomesylate, dihydroergocryptine	HMDB
Monomesylate, dihydroergokryptine	HMDB

Chemical Formula

C₃₂H₄₃N₅O₅

Average Molecular Weight

577.726

Monoisotopic Molecular Weight

577.326419505

IUPAC Name

N-[2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(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-isopropyl-7-(2-methylpropyl)-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)CC1N2C(=O)C(NC(=O)C3CC4C(CC5=CNC6=CC=CC4=C56)N(C)C3)(OC2(O)C2CCCN2C1=O)C(C)C

InChI Identifier

InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)

InChI Key

PBUNVLRHZGSROC-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: HMDB0251310)

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	3.28	ALOGPS
logP	3.43	ChemAxon
logS	-3.3	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	5	ChemAxon
Refractivity	157.33 m³·mol⁻¹	ChemAxon
Polarizability	62.52 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]+	238.494	30932474
DeepCCS	[M-H]-	236.441	30932474
DeepCCS	[M-2H]-	269.681	30932474
DeepCCS	[M+Na]+	244.375	30932474
AllCCS	[M+H]+	234.0	32859911
AllCCS	[M+H-H2O]+	233.1	32859911
AllCCS	[M+NH4]+	234.9	32859911
AllCCS	[M+Na]+	235.1	32859911
AllCCS	[M-H]-	210.7	32859911
AllCCS	[M+Na-2H]-	212.9	32859911
AllCCS	[M+HCOO]-	215.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydroergocryptine	CC(C)CC1N2C(=O)C(NC(=O)C3CC4C(CC5=CNC6=CC=CC4=C56)N(C)C3)(OC2(O)C2CCCN2C1=O)C(C)C	4935.8	Standard polar	33892256
Dihydroergocryptine	CC(C)CC1N2C(=O)C(NC(=O)C3CC4C(CC5=CNC6=CC=CC4=C56)N(C)C3)(OC2(O)C2CCCN2C1=O)C(C)C	4225.2	Standard non polar	33892256
Dihydroergocryptine	CC(C)CC1N2C(=O)C(NC(=O)C3CC4C(CC5=CNC6=CC=CC4=C56)N(C)C3)(OC2(O)C2CCCN2C1=O)C(C)C	4922.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydroergocryptine,2TMS,isomer #1	CC(C)CC1C(=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	4445.8	Semi standard non polar	33892256
Dihydroergocryptine,2TMS,isomer #1	CC(C)CC1C(=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	4609.5	Standard non polar	33892256
Dihydroergocryptine,2TMS,isomer #1	CC(C)CC1C(=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	5720.3	Standard polar	33892256
Dihydroergocryptine,2TMS,isomer #2	CC(C)CC1C(=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	4510.7	Semi standard non polar	33892256
Dihydroergocryptine,2TMS,isomer #2	CC(C)CC1C(=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	4502.8	Standard non polar	33892256
Dihydroergocryptine,2TMS,isomer #2	CC(C)CC1C(=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	5705.3	Standard polar	33892256
Dihydroergocryptine,2TMS,isomer #3	CC(C)CC1C(=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	4445.5	Semi standard non polar	33892256
Dihydroergocryptine,2TMS,isomer #3	CC(C)CC1C(=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	4545.2	Standard non polar	33892256
Dihydroergocryptine,2TMS,isomer #3	CC(C)CC1C(=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	5736.7	Standard polar	33892256
Dihydroergocryptine,3TMS,isomer #1	CC(C)CC1C(=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	4451.5	Semi standard non polar	33892256
Dihydroergocryptine,3TMS,isomer #1	CC(C)CC1C(=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	4544.6	Standard non polar	33892256
Dihydroergocryptine,3TMS,isomer #1	CC(C)CC1C(=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	5486.2	Standard polar	33892256
Dihydroergocryptine,2TBDMS,isomer #1	CC(C)CC1C(=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	4840.4	Semi standard non polar	33892256
Dihydroergocryptine,2TBDMS,isomer #1	CC(C)CC1C(=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	5047.1	Standard non polar	33892256
Dihydroergocryptine,2TBDMS,isomer #1	CC(C)CC1C(=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	5760.9	Standard polar	33892256
Dihydroergocryptine,2TBDMS,isomer #2	CC(C)CC1C(=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	4902.8	Semi standard non polar	33892256
Dihydroergocryptine,2TBDMS,isomer #2	CC(C)CC1C(=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	4920.3	Standard non polar	33892256
Dihydroergocryptine,2TBDMS,isomer #2	CC(C)CC1C(=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	5772.1	Standard polar	33892256
Dihydroergocryptine,2TBDMS,isomer #3	CC(C)CC1C(=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	4824.0	Semi standard non polar	33892256
Dihydroergocryptine,2TBDMS,isomer #3	CC(C)CC1C(=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	4954.8	Standard non polar	33892256
Dihydroergocryptine,2TBDMS,isomer #3	CC(C)CC1C(=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	5794.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroergocryptine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroergocryptine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroergocryptine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroergocryptine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroergocryptine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroergocryptine 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 - Dihydroergocryptine 10V, Positive-QTOF	splash10-004i-0000090000-6e8daed76725ce93153e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroergocryptine 20V, Positive-QTOF	splash10-004r-0040090000-a19943bc5a3334b12687	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroergocryptine 40V, Positive-QTOF	splash10-004i-2290010000-2e7cd918e9fce014a91c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroergocryptine 10V, Negative-QTOF	splash10-004i-0000090000-e7b3e051849037e328ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroergocryptine 20V, Negative-QTOF	splash10-004i-0064190000-bb6fa846f9c439358894	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroergocryptine 40V, Negative-QTOF	splash10-004i-8292020000-16f40842b2b7730a44b8	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

455873

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dihydroergocryptine

METLIN ID

Not Available

PubChem Compound

522609

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 Dihydroergocryptine (HMDB0251310)

MOL for HMDB0251310 (Dihydroergocryptine)

3D MOL for HMDB0251310 (Dihydroergocryptine)

3D SDF for HMDB0251310 (Dihydroergocryptine)

3D-SDF for HMDB0251310 (Dihydroergocryptine)

PDB for HMDB0251310 (Dihydroergocryptine)

3D PDB for HMDB0251310 (Dihydroergocryptine)

SMILES for HMDB0251310 (Dihydroergocryptine)

INCHI for HMDB0251310 (Dihydroergocryptine)

Structure for HMDB0251310 (Dihydroergocryptine)

3D Structure for HMDB0251310 (Dihydroergocryptine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra