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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:38:35 UTC

Update Date

2021-09-26 23:03:15 UTC

HMDB ID

HMDB0251307

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dihydroegotamine

Description

Dihydroegotamine, also known as agit or angionorm, belongs to the class of organic compounds known as lysergamides. These are amides of Lysergic acids. Based on a literature review very few articles have been published on Dihydroegotamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dihydroegotamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dihydroegotamine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112110382D          

 43 50  0  0  0  0            999 V2000
    5.6519    1.9049    0.0000 C   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
    6.4724    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599   -0.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    0.5701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9059    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906    0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3037   -0.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8621    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5766    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4050    2.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5846    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2490    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4644    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7499    1.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506    2.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7344   -0.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3475   -1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1321   -1.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7452   -1.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5737   -2.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7891   -2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1760   -2.1479    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
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    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
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  2 15  1  0  0  0  0
 14 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 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
 18 23  1  0  0  0  0
  2 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  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
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 29 39  1  0  0  0  0
 39 40  2  0  0  0  0
 32 40  1  0  0  0  0
 35 40  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 27 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END

HMDB0251307
     RDKit          3D
Dihydroegotamine
 80 87  0  0  0  0  0  0  0  0999 V2000
    4.9886   -2.7678   -2.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -1.7765   -1.7697 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052   -2.4461   -1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824   -1.6068   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154   -0.7744   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608   -0.8190   -1.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666    0.0890    0.2012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033    0.9320   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    1.8256   -1.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781    1.7487    0.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772    1.4143    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162    0.9894    2.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449    2.5372    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3445    3.3151   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7497    3.9219   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6255    3.1311    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    1.9911    0.7006 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0621   -0.4426    0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5304   -1.2029   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0659   -3.8371    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2309   -3.1674   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2290   -1.8642   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9940   -1.2365   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8414    0.2627    0.1508 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4978   -0.9903    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373   -0.2237    1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3045   -0.1637    2.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2376    0.5883    3.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    1.2624    2.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3989    1.1914    1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5133   -0.6504   -1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0940    3.7599   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8272    0.2825    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7802    0.1979   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
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 35 74  1  0
 36 75  1  0
 38 76  1  0
 39 77  1  0
 42 78  1  0
 42 79  1  0
 43 80  1  0
M  END

  Mrv1652309112110382D          

 43 50  0  0  0  0            999 V2000
    5.6519    1.9049    0.0000 C   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
    6.4724    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599   -0.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    0.5701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9059    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906    0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3037   -0.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8621    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5766    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4050    2.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5846    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2490    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4644    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7499    1.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506    2.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7344   -0.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3475   -1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1321   -1.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7452   -1.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7891   -2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1760   -2.1479    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
 12 13  1  0  0  0  0
  9 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
  2 15  1  0  0  0  0
 14 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 18 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 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  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  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
 29 39  1  0  0  0  0
 39 40  2  0  0  0  0
 32 40  1  0  0  0  0
 35 40  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 27 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251307

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CC(CC2C1CC1=CNC3=CC=CC2=C13)C(=O)NC1(C)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)

> <INCHI_KEY>
LUZRJRNZXALNLM-UHFFFAOYSA-N

> <FORMULA>
C33H37N5O5

> <MOLECULAR_WEIGHT>
583.689

> <EXACT_MASS>
583.279469311

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
62.404114092797194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{7-benzyl-2-hydroxy-4-methyl-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

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.7116222909811363

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.674687752899596

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.712761266905385

> <JCHEM_PKA_STRONGEST_BASIC>
8.394791367163506

> <JCHEM_POLAR_SURFACE_AREA>
118.21

> <JCHEM_REFRACTIVITY>
159.3948

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

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

$$$$

HMDB0251307
     RDKit          3D
Dihydroegotamine
 80 87  0  0  0  0  0  0  0  0999 V2000
    4.9886   -2.7678   -2.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -1.7765   -1.7697 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052   -2.4461   -1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824   -1.6068   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154   -0.7744   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608   -0.8190   -1.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666    0.0890    0.2012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033    0.9320   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    1.8256   -1.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781    1.7487    0.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772    1.4143    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162    0.9894    2.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449    2.5372    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3445    3.3151   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7497    3.9219   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6255    3.1311    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    1.9911    0.7006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0687    0.6037    0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1761    0.3215    1.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621   -0.4426    0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5304   -1.2029   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8176   -1.8927   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8693   -3.1785    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0659   -3.8371    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2309   -3.1674   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2290   -1.8642   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9940   -1.2365   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8414    0.2627    0.1508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337    0.1361   -0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269   -0.5345   -1.8770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0738   -0.8048    0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -0.9903    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373   -0.2237    1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3045   -0.1637    2.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2376    0.5883    3.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    1.2624    2.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3989    1.1914    1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2357    1.6849    0.3411 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8099    1.2403   -0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7022    0.4653   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615    0.4460    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8280   -0.2678   -1.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133   -0.6504   -1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4562   -2.6370   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7104   -2.8022   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -3.8018   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385   -2.7928   -1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556   -3.3731   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385   -2.3331    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861    0.1180    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    2.8703   -1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527    1.3758   -2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362    1.8826   -1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690    1.7986    2.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719    3.2176    1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835    2.5762   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804    4.1002   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0940    3.7599   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7056    4.9997   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5935    2.8355   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8857    3.7208    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356   -1.1424    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299   -1.9283   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457   -0.4497   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9537   -3.7084    0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1381   -4.8414    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1855   -3.6810    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1358   -1.3534   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0352   -0.2270   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272    0.2825    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201   -1.0064    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7086   -2.0907    0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255   -0.6609    3.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016    0.6845    4.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0050    1.8453    3.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0495    2.2880    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    1.5152   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443    0.4198   -2.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -1.1090   -2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802    0.1979   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 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  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  1  0
 29 30  2  0
  4 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43  2  1  0
 29  8  1  0
 43 32  1  0
 28 11  1  0
 41 33  1  0
 17 13  1  0
 27 22  1  0
 41 37  2  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  7 50  1  0
  9 51  1  0
  9 52  1  0
  9 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 34 73  1  0
 35 74  1  0
 36 75  1  0
 38 76  1  0
 39 77  1  0
 42 78  1  0
 42 79  1  0
 43 80  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      10.550   3.556   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.455   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.082   0.903   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.312  -0.431   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      13.613   1.064   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      14.758   0.034   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.222   0.510   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      17.367  -0.521   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      16.543   2.016   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      17.876   2.786   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.556   4.292   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.025   4.453   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.398   3.046   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.934   2.570   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.600   3.340   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      14.094   4.102   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      14.438  -1.473   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.582  -2.503   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.047  -2.027   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.191  -3.058   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.871  -4.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.406  -5.040   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.262  -4.010   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      10.122   1.540   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       8.788   2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.788   3.850   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.453  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.120  -0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.655  -0.476   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      -0.250   0.770   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.335   3.522   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.479   4.553   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.944   4.077   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.453   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       7.454  -0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.121  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15   24                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   14                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13    5   15   16                                             
CONECT   15   14    2                                                       
CONECT   16   14                                                            
CONECT   17    6   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24    2   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   42                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   39                                                  
CONECT   30   29   31   41                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   29   40                                                  
CONECT   40   39   32   35                                                  
CONECT   41   30   42   43                                                  
CONECT   42   41   27                                                       
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0  100    0
END

COMPND    HMDB0257985
HETATM    1  C1  UNL     1      -3.855   2.361  -2.372  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.935   0.980  -1.924  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.688   0.505  -1.419  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.789  -0.116  -0.050  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.490  -0.768   0.276  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.487  -1.995   0.497  1.00  0.00           O  
HETATM    7  N2  UNL     1      -0.291  -0.010   0.332  1.00  0.00           N  
HETATM    8  C5  UNL     1       0.991  -0.564   0.638  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.038  -1.210   2.004  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.426  -1.491  -0.302  1.00  0.00           O  
HETATM   11  C7  UNL     1       2.770  -1.345  -0.493  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.049  -1.409  -1.857  1.00  0.00           O  
HETATM   13  C8  UNL     1       3.618  -2.393   0.192  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.748  -3.674  -0.591  1.00  0.00           C  
HETATM   15  C10 UNL     1       5.064  -4.247  -0.045  1.00  0.00           C  
HETATM   16  C11 UNL     1       5.728  -3.114   0.720  1.00  0.00           C  
HETATM   17  N3  UNL     1       5.012  -1.966   0.223  1.00  0.00           N  
HETATM   18  C12 UNL     1       5.424  -0.683  -0.188  1.00  0.00           C  
HETATM   19  O4  UNL     1       6.665  -0.554  -0.428  1.00  0.00           O  
HETATM   20  C13 UNL     1       4.485   0.438  -0.332  1.00  0.00           C  
HETATM   21  C14 UNL     1       4.836   1.649   0.512  1.00  0.00           C  
HETATM   22  C15 UNL     1       6.166   2.206   0.189  1.00  0.00           C  
HETATM   23  C16 UNL     1       6.294   3.150  -0.836  1.00  0.00           C  
HETATM   24  C17 UNL     1       7.557   3.656  -1.103  1.00  0.00           C  
HETATM   25  C18 UNL     1       8.658   3.247  -0.384  1.00  0.00           C  
HETATM   26  C19 UNL     1       8.536   2.320   0.624  1.00  0.00           C  
HETATM   27  C20 UNL     1       7.270   1.800   0.906  1.00  0.00           C  
HETATM   28  N4  UNL     1       3.146  -0.012  -0.044  1.00  0.00           N  
HETATM   29  C21 UNL     1       2.006   0.506   0.599  1.00  0.00           C  
HETATM   30  O5  UNL     1       1.864   1.660   1.057  1.00  0.00           O  
HETATM   31  C22 UNL     1      -3.942  -1.048   0.084  1.00  0.00           C  
HETATM   32  C23 UNL     1      -5.191  -0.472  -0.519  1.00  0.00           C  
HETATM   33  C24 UNL     1      -6.332  -0.592   0.437  1.00  0.00           C  
HETATM   34  C25 UNL     1      -6.404  -1.675   1.286  1.00  0.00           C  
HETATM   35  C26 UNL     1      -7.499  -1.687   2.147  1.00  0.00           C  
HETATM   36  C27 UNL     1      -8.462  -0.701   2.173  1.00  0.00           C  
HETATM   37  C28 UNL     1      -8.336   0.365   1.295  1.00  0.00           C  
HETATM   38  N5  UNL     1      -9.032   1.487   1.014  1.00  0.00           N  
HETATM   39  C29 UNL     1      -8.424   2.192   0.025  1.00  0.00           C  
HETATM   40  C30 UNL     1      -7.275   1.508  -0.370  1.00  0.00           C  
HETATM   41  C31 UNL     1      -7.260   0.397   0.434  1.00  0.00           C  
HETATM   42  C32 UNL     1      -6.194   1.691  -1.358  1.00  0.00           C  
HETATM   43  C33 UNL     1      -4.968   0.953  -0.887  1.00  0.00           C  
HETATM   44  H1  UNL     1      -3.919   3.061  -1.505  1.00  0.00           H  
HETATM   45  H2  UNL     1      -4.735   2.556  -3.024  1.00  0.00           H  
HETATM   46  H3  UNL     1      -2.903   2.573  -2.892  1.00  0.00           H  
HETATM   47  H4  UNL     1      -2.272  -0.256  -2.123  1.00  0.00           H  
HETATM   48  H5  UNL     1      -1.959   1.345  -1.334  1.00  0.00           H  
HETATM   49  H6  UNL     1      -2.874   0.730   0.685  1.00  0.00           H  
HETATM   50  H7  UNL     1      -0.355   1.013   0.138  1.00  0.00           H  
HETATM   51  H8  UNL     1       0.901  -2.317   1.874  1.00  0.00           H  
HETATM   52  H9  UNL     1       2.025  -1.009   2.443  1.00  0.00           H  
HETATM   53  H10 UNL     1       0.221  -0.769   2.605  1.00  0.00           H  
HETATM   54  H11 UNL     1       2.265  -1.655  -2.393  1.00  0.00           H  
HETATM   55  H12 UNL     1       3.299  -2.632   1.218  1.00  0.00           H  
HETATM   56  H13 UNL     1       2.913  -4.369  -0.432  1.00  0.00           H  
HETATM   57  H14 UNL     1       3.904  -3.411  -1.669  1.00  0.00           H  
HETATM   58  H15 UNL     1       4.895  -5.077   0.651  1.00  0.00           H  
HETATM   59  H16 UNL     1       5.741  -4.524  -0.887  1.00  0.00           H  
HETATM   60  H17 UNL     1       6.804  -3.086   0.514  1.00  0.00           H  
HETATM   61  H18 UNL     1       5.573  -3.188   1.801  1.00  0.00           H  
HETATM   62  H19 UNL     1       4.488   0.785  -1.396  1.00  0.00           H  
HETATM   63  H20 UNL     1       4.707   1.421   1.578  1.00  0.00           H  
HETATM   64  H21 UNL     1       4.084   2.437   0.214  1.00  0.00           H  
HETATM   65  H22 UNL     1       5.421   3.467  -1.398  1.00  0.00           H  
HETATM   66  H23 UNL     1       7.694   4.380  -1.880  1.00  0.00           H  
HETATM   67  H24 UNL     1       9.626   3.663  -0.620  1.00  0.00           H  
HETATM   68  H25 UNL     1       9.387   1.977   1.211  1.00  0.00           H  
HETATM   69  H26 UNL     1       7.125   1.075   1.693  1.00  0.00           H  
HETATM   70  H27 UNL     1      -4.137  -1.156   1.195  1.00  0.00           H  
HETATM   71  H28 UNL     1      -3.724  -2.070  -0.310  1.00  0.00           H  
HETATM   72  H29 UNL     1      -5.425  -1.097  -1.420  1.00  0.00           H  
HETATM   73  H30 UNL     1      -5.688  -2.474   1.314  1.00  0.00           H  
HETATM   74  H31 UNL     1      -7.579  -2.538   2.832  1.00  0.00           H  
HETATM   75  H32 UNL     1      -9.306  -0.703   2.831  1.00  0.00           H  
HETATM   76  H33 UNL     1      -9.908   1.742   1.510  1.00  0.00           H  
HETATM   77  H34 UNL     1      -8.738   3.122  -0.413  1.00  0.00           H  
HETATM   78  H35 UNL     1      -5.941   2.773  -1.372  1.00  0.00           H  
HETATM   79  H36 UNL     1      -6.537   1.336  -2.360  1.00  0.00           H  
HETATM   80  H37 UNL     1      -4.572   1.528  -0.033  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   43
CONECT    3    4   47   48
CONECT    4    5   31   49
CONECT    5    6    6    7
CONECT    7    8   50
CONECT    8    9   10   29
CONECT    9   51   52   53
CONECT   10   11
CONECT   11   12   13   28
CONECT   12   54
CONECT   13   14   17   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   60   61
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   28   62
CONECT   21   22   63   64
CONECT   22   23   23   27
CONECT   23   24   65
CONECT   24   25   25   66
CONECT   25   26   67
CONECT   26   27   27   68
CONECT   27   69
CONECT   28   29
CONECT   29   30   30
CONECT   31   32   70   71
CONECT   32   33   43   72
CONECT   33   34   34   41
CONECT   34   35   73
CONECT   35   36   36   74
CONECT   36   37   75
CONECT   37   38   41   41
CONECT   38   39   76
CONECT   39   40   40   77
CONECT   40   41   42
CONECT   42   43   78   79
CONECT   43   80
END

HMDB0251307
     RDKit          3D
Dihydroegotamine
 80 87  0  0  0  0  0  0  0  0999 V2000
    4.9886   -2.7678   -2.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -1.7765   -1.7697 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052   -2.4461   -1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824   -1.6068   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154   -0.7744   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608   -0.8190   -1.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666    0.0890    0.2012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033    0.9320   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    1.8256   -1.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781    1.7487    0.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772    1.4143    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162    0.9894    2.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449    2.5372    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3445    3.3151   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7497    3.9219   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6255    3.1311    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    1.9911    0.7006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0687    0.6037    0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1761    0.3215    1.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621   -0.4426    0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5304   -1.2029   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8176   -1.8927   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8693   -3.1785    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0659   -3.8371    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2309   -3.1674   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2290   -1.8642   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9940   -1.2365   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8414    0.2627    0.1508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337    0.1361   -0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269   -0.5345   -1.8770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0738   -0.8048    0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -0.9903    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373   -0.2237    1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3045   -0.1637    2.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2376    0.5883    3.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    1.2624    2.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3989    1.1914    1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2357    1.6849    0.3411 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8099    1.2403   -0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7022    0.4653   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615    0.4460    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8280   -0.2678   -1.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133   -0.6504   -1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4562   -2.6370   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7104   -2.8022   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -3.8018   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385   -2.7928   -1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556   -3.3731   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385   -2.3331    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861    0.1180    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    2.8703   -1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527    1.3758   -2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362    1.8826   -1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690    1.7986    2.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719    3.2176    1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835    2.5762   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804    4.1002   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0940    3.7599   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7056    4.9997   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5935    2.8355   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8857    3.7208    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356   -1.1424    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299   -1.9283   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457   -0.4497   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9537   -3.7084    0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1381   -4.8414    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1855   -3.6810    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1358   -1.3534   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0352   -0.2270   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272    0.2825    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201   -1.0064    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7086   -2.0907    0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255   -0.6609    3.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016    0.6845    4.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0050    1.8453    3.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0495    2.2880    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    1.5152   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443    0.4198   -2.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -1.1090   -2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802    0.1979   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 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  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  1  0
 29 30  2  0
  4 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43  2  1  0
 29  8  1  0
 43 32  1  0
 28 11  1  0
 41 33  1  0
 17 13  1  0
 27 22  1  0
 41 37  2  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  7 50  1  0
  9 51  1  0
  9 52  1  0
  9 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 34 73  1  0
 35 74  1  0
 36 75  1  0
 38 76  1  0
 39 77  1  0
 42 78  1  0
 42 79  1  0
 43 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-{7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-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
Agit	HMDB
Angionorm	HMDB
Clavigrenin	HMDB
D Tamin retard l.u.t.	HMDB
D-Tamin retard l.u.t.	HMDB
D.H.E. 45	HMDB
DET MS	HMDB
DHE 45	HMDB
DHE puren	HMDB
DHE ratiopharm	HMDB
DHE-45	HMDB
DHE-puren	HMDB
DHE-ratiopharm	HMDB
DHE45	HMDB
Dihydergot	HMDB
Dihydroergotamin al	HMDB
Dihydroergotamine	HMDB
Dihydroergotamine mesylate	HMDB
Dihydroergotamine methanesulfonate	HMDB
Dihydroergotamine sandoz	HMDB
Dihydroergotamine-sandoz	HMDB
Dihytamin	HMDB
Erganton	HMDB
Ergomimet	HMDB
Ergont	HMDB
Ikaran	HMDB
Mesylate, dihydroergotamine	HMDB
Methanesulfonate, dihydroergotamine	HMDB
Migranal	HMDB
Orstanorm	HMDB
Seglor	HMDB
Tamik	HMDB
Verladyn	HMDB
Von CT, ergotam	HMDB
Ergotam von CT	HMDB

Chemical Formula

C₃₃H₃₇N₅O₅

Average Molecular Weight

583.689

Monoisotopic Molecular Weight

583.279469311

IUPAC Name

N-{7-benzyl-2-hydroxy-4-methyl-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

Traditional Name

N-{7-benzyl-2-hydroxy-4-methyl-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

CN1CC(CC2C1CC1=CNC3=CC=CC2=C13)C(=O)NC1(C)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O

InChI Identifier

InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)

InChI Key

LUZRJRNZXALNLM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lysergamides. These are amides of Lysergic acids.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Ergoline and derivatives

Sub Class

Lysergic acids and derivatives

Direct Parent

Lysergamides

Alternative Parents

Substituents

Lysergic acid amide
Indoloquinoline
Benzoquinoline
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
Aralkylamine
N-alkylpiperazine
Monocyclic benzene moiety
1,4-diazinane
Oxazolidinone
Piperazine
Piperidine
Benzenoid
Pyrrole
Pyrrolidine
Tertiary carboxylic acid amide
Oxazolidine
Heteroaromatic compound
Tertiary aliphatic amine
Carboxamide group
Amino acid or derivatives
Orthocarboxylic acid derivative
Tertiary amine
Lactam
Oxacycle
Azacycle
Alkanolamine
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Organic 1,3-dipolar compound
Amine
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen 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)

Source

Exogenous

Exogenous (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	3.04	ALOGPS
logP	2.71	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.71	ChemAxon
pKa (Strongest Basic)	8.39	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	118.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	159.39 m³·mol⁻¹	ChemAxon
Polarizability	62.4 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]-	260.666	30932474
DeepCCS	[M+Na]+	235.989	30932474
AllCCS	[M+H]+	235.0	32859911
AllCCS	[M+H-H2O]+	234.1	32859911
AllCCS	[M+NH4]+	235.9	32859911
AllCCS	[M+Na]+	236.1	32859911
AllCCS	[M-H]-	210.0	32859911
AllCCS	[M+Na-2H]-	211.9	32859911
AllCCS	[M+HCOO]-	214.0	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydroegotamine,1TMS,isomer #1	CN1CC(C(=O)NC2(C)OC3(O[Si](C)(C)C)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)CC2C3=CC=CC4=C3C(=C[NH]4)CC21	4872.5	Semi standard non polar	33892256
Dihydroegotamine,1TMS,isomer #1	CN1CC(C(=O)NC2(C)OC3(O[Si](C)(C)C)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)CC2C3=CC=CC4=C3C(=C[NH]4)CC21	4745.2	Standard non polar	33892256
Dihydroegotamine,1TMS,isomer #1	CN1CC(C(=O)NC2(C)OC3(O[Si](C)(C)C)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)CC2C3=CC=CC4=C3C(=C[NH]4)CC21	6218.7	Standard polar	33892256
Dihydroegotamine,1TMS,isomer #2	CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC21	4862.5	Semi standard non polar	33892256
Dihydroegotamine,1TMS,isomer #2	CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC21	4717.5	Standard non polar	33892256
Dihydroegotamine,1TMS,isomer #2	CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC21	6227.8	Standard polar	33892256
Dihydroegotamine,1TMS,isomer #3	CN1CC(C(=O)N(C2(C)OC3(O)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)[Si](C)(C)C)CC2C3=CC=CC4=C3C(=C[NH]4)CC21	4789.0	Semi standard non polar	33892256
Dihydroegotamine,1TMS,isomer #3	CN1CC(C(=O)N(C2(C)OC3(O)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)[Si](C)(C)C)CC2C3=CC=CC4=C3C(=C[NH]4)CC21	4775.2	Standard non polar	33892256
Dihydroegotamine,1TMS,isomer #3	CN1CC(C(=O)N(C2(C)OC3(O)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)[Si](C)(C)C)CC2C3=CC=CC4=C3C(=C[NH]4)CC21	6279.1	Standard polar	33892256
Dihydroegotamine,2TMS,isomer #1	CN1CC(C(=O)N(C2(C)OC3(O[Si](C)(C)C)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)[Si](C)(C)C)CC2C3=CC=CC4=C3C(=C[NH]4)CC21	4772.4	Semi standard non polar	33892256
Dihydroegotamine,2TMS,isomer #1	CN1CC(C(=O)N(C2(C)OC3(O[Si](C)(C)C)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)[Si](C)(C)C)CC2C3=CC=CC4=C3C(=C[NH]4)CC21	4768.3	Standard non polar	33892256
Dihydroegotamine,2TMS,isomer #1	CN1CC(C(=O)N(C2(C)OC3(O[Si](C)(C)C)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)[Si](C)(C)C)CC2C3=CC=CC4=C3C(=C[NH]4)CC21	6073.3	Standard polar	33892256
Dihydroegotamine,2TMS,isomer #2	CN1CC(C(=O)NC2(C)OC3(O[Si](C)(C)C)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC21	4802.9	Semi standard non polar	33892256
Dihydroegotamine,2TMS,isomer #2	CN1CC(C(=O)NC2(C)OC3(O[Si](C)(C)C)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC21	4675.3	Standard non polar	33892256
Dihydroegotamine,2TMS,isomer #2	CN1CC(C(=O)NC2(C)OC3(O[Si](C)(C)C)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC21	6050.4	Standard polar	33892256
Dihydroegotamine,2TMS,isomer #3	CN1CC(C(=O)N(C2(C)OC3(O)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)[Si](C)(C)C)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC21	4753.9	Semi standard non polar	33892256
Dihydroegotamine,2TMS,isomer #3	CN1CC(C(=O)N(C2(C)OC3(O)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)[Si](C)(C)C)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC21	4712.4	Standard non polar	33892256
Dihydroegotamine,2TMS,isomer #3	CN1CC(C(=O)N(C2(C)OC3(O)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)[Si](C)(C)C)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC21	6107.6	Standard polar	33892256
Dihydroegotamine,3TMS,isomer #1	CN1CC(C(=O)N(C2(C)OC3(O[Si](C)(C)C)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)[Si](C)(C)C)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC21	4755.0	Semi standard non polar	33892256
Dihydroegotamine,3TMS,isomer #1	CN1CC(C(=O)N(C2(C)OC3(O[Si](C)(C)C)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)[Si](C)(C)C)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC21	4704.1	Standard non polar	33892256
Dihydroegotamine,3TMS,isomer #1	CN1CC(C(=O)N(C2(C)OC3(O[Si](C)(C)C)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)[Si](C)(C)C)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC21	5862.2	Standard polar	33892256
Dihydroegotamine,1TBDMS,isomer #1	CN1CC(C(=O)NC2(C)OC3(O[Si](C)(C)C(C)(C)C)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)CC2C3=CC=CC4=C3C(=C[NH]4)CC21	5092.9	Semi standard non polar	33892256
Dihydroegotamine,1TBDMS,isomer #1	CN1CC(C(=O)NC2(C)OC3(O[Si](C)(C)C(C)(C)C)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)CC2C3=CC=CC4=C3C(=C[NH]4)CC21	4984.4	Standard non polar	33892256
Dihydroegotamine,1TBDMS,isomer #1	CN1CC(C(=O)NC2(C)OC3(O[Si](C)(C)C(C)(C)C)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)CC2C3=CC=CC4=C3C(=C[NH]4)CC21	6283.5	Standard polar	33892256
Dihydroegotamine,1TBDMS,isomer #2	CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C(C)(C)C)CC21	5052.4	Semi standard non polar	33892256
Dihydroegotamine,1TBDMS,isomer #2	CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C(C)(C)C)CC21	4907.8	Standard non polar	33892256
Dihydroegotamine,1TBDMS,isomer #2	CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C(C)(C)C)CC21	6314.2	Standard polar	33892256
Dihydroegotamine,1TBDMS,isomer #3	CN1CC(C(=O)N(C2(C)OC3(O)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)[Si](C)(C)C(C)(C)C)CC2C3=CC=CC4=C3C(=C[NH]4)CC21	4985.4	Semi standard non polar	33892256
Dihydroegotamine,1TBDMS,isomer #3	CN1CC(C(=O)N(C2(C)OC3(O)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)[Si](C)(C)C(C)(C)C)CC2C3=CC=CC4=C3C(=C[NH]4)CC21	5002.7	Standard non polar	33892256
Dihydroegotamine,1TBDMS,isomer #3	CN1CC(C(=O)N(C2(C)OC3(O)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)[Si](C)(C)C(C)(C)C)CC2C3=CC=CC4=C3C(=C[NH]4)CC21	6344.7	Standard polar	33892256
Dihydroegotamine,2TBDMS,isomer #1	CN1CC(C(=O)N(C2(C)OC3(O[Si](C)(C)C(C)(C)C)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)[Si](C)(C)C(C)(C)C)CC2C3=CC=CC4=C3C(=C[NH]4)CC21	5162.0	Semi standard non polar	33892256
Dihydroegotamine,2TBDMS,isomer #1	CN1CC(C(=O)N(C2(C)OC3(O[Si](C)(C)C(C)(C)C)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)[Si](C)(C)C(C)(C)C)CC2C3=CC=CC4=C3C(=C[NH]4)CC21	5199.6	Standard non polar	33892256
Dihydroegotamine,2TBDMS,isomer #1	CN1CC(C(=O)N(C2(C)OC3(O[Si](C)(C)C(C)(C)C)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)[Si](C)(C)C(C)(C)C)CC2C3=CC=CC4=C3C(=C[NH]4)CC21	6118.1	Standard polar	33892256
Dihydroegotamine,2TBDMS,isomer #2	CN1CC(C(=O)NC2(C)OC3(O[Si](C)(C)C(C)(C)C)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C(C)(C)C)CC21	5198.7	Semi standard non polar	33892256
Dihydroegotamine,2TBDMS,isomer #2	CN1CC(C(=O)NC2(C)OC3(O[Si](C)(C)C(C)(C)C)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C(C)(C)C)CC21	5083.1	Standard non polar	33892256
Dihydroegotamine,2TBDMS,isomer #2	CN1CC(C(=O)NC2(C)OC3(O[Si](C)(C)C(C)(C)C)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C(C)(C)C)CC21	6121.7	Standard polar	33892256
Dihydroegotamine,2TBDMS,isomer #3	CN1CC(C(=O)N(C2(C)OC3(O)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)[Si](C)(C)C(C)(C)C)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C(C)(C)C)CC21	5132.2	Semi standard non polar	33892256
Dihydroegotamine,2TBDMS,isomer #3	CN1CC(C(=O)N(C2(C)OC3(O)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)[Si](C)(C)C(C)(C)C)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C(C)(C)C)CC21	5106.0	Standard non polar	33892256
Dihydroegotamine,2TBDMS,isomer #3	CN1CC(C(=O)N(C2(C)OC3(O)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)[Si](C)(C)C(C)(C)C)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C(C)(C)C)CC21	6175.8	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dihydroegotamine 50V, Positive-QTOF	splash10-02or-0590000000-f7e5262969b8d639dd38	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dihydroegotamine 50V, Positive-QTOF	splash10-02or-0590000000-5645d3c4e828661ffdeb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dihydroegotamine 30V, Positive-QTOF	splash10-00di-0090010000-98d22be4740dcfe2baa2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dihydroegotamine 40V, Positive-QTOF	splash10-00di-0090000000-9b79879c8295fa5ef132	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dihydroegotamine 20V, Positive-QTOF	splash10-001i-0020090000-ab20caf27bf3bb4488f6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dihydroegotamine 10V, Positive-QTOF	splash10-001i-0000090000-5e5e8788ff52cadb0bb8	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroegotamine 10V, Positive-QTOF	splash10-001i-0000090000-3abf973bfa14967f7f1d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroegotamine 20V, Positive-QTOF	splash10-001i-0010090000-888bb408fb6400be34c5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroegotamine 40V, Positive-QTOF	splash10-00b9-1691020000-c304a59dd43d6a1b287f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroegotamine 10V, Negative-QTOF	splash10-001i-0000090000-10b01aae8e192c05edc6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroegotamine 20V, Negative-QTOF	splash10-001i-0011290000-ce94540e1351e5b5969b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroegotamine 40V, Negative-QTOF	splash10-057l-6194150000-ba037211b7011b51cdef	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

2958

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3066

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 Dihydroegotamine (HMDB0251307)

MOL for HMDB0251307 (Dihydroegotamine)

3D MOL for HMDB0251307 (Dihydroegotamine)

3D SDF for HMDB0251307 (Dihydroegotamine)

3D-SDF for HMDB0251307 (Dihydroegotamine)

PDB for HMDB0251307 (Dihydroegotamine)

3D PDB for HMDB0251307 (Dihydroegotamine)

SMILES for HMDB0251307 (Dihydroegotamine)

INCHI for HMDB0251307 (Dihydroegotamine)

Structure for HMDB0251307 (Dihydroegotamine)

3D Structure for HMDB0251307 (Dihydroegotamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra