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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:33:05 UTC

Update Date

2021-09-26 23:02:01 UTC

HMDB ID

HMDB0250520

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-

Description

Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)- belongs to the class of organic compounds known as indoloquinolines. These are polycyclic aromatic compounds containing an indole fused to a quinoline. Based on a literature review very few articles have been published on Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulfamide, n,n-dimethyl-n'-((8alpha)-6-propylergolin-8-yl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)- 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


  Mrv1652309112109332D          

 28 31  0  0  0  0            999 V2000
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    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
    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
    3.9934    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
    4.7079    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.1250    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 19  1  0  0  0  0
 14 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0250520
     RDKit          3D
Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-
 60 63  0  0  0  0  0  0  0  0999 V2000
   -3.3338   -4.0086    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936   -3.9505   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9056   -2.5253   -1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -1.6567   -0.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -1.8902    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115   -0.8340    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -1.1951    1.0867 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -1.4885   -0.0422 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.0129   -2.6486    0.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -1.9395   -1.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511   -0.1738   -0.3506 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    0.6875   -1.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506    1.7948   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232    0.0996    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5293   -0.5505    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731    0.4713    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063    0.7335   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472    2.0866   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953    3.2077   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894    4.4431   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    4.6266   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842    3.5018    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5538    3.2902    1.0910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646    1.9581    1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5468    1.3000    0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717    2.2798    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723   -0.1081    0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451   -0.3295   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9502   -4.1808    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9712   -3.1058    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152   -4.8749    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736   -4.3745   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406   -4.6028   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733   -2.5702   -1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637   -2.1696   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -2.8431    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851   -2.0769    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8569   -0.7900   -0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386   -2.0496    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160    0.0945   -2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6852    1.0530   -2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016    1.5717   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9809    1.9115    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798    2.7879   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3991    1.1890    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637   -0.2950    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440    0.0974   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3765   -1.5622   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1218   -0.6762    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    0.2378    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626    1.3029    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    0.5998   -1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    3.0819   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138    5.3466   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109    5.5906   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2606    4.0382    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4792    1.4663    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9502   -0.7383    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7197   -0.3765    1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -0.2646   -1.1301 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28  4  1  0
 28 17  1  0
 26 18  1  0
 26 22  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 23 56  1  0
 24 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
M  END


  Mrv1652309112109332D          

 28 31  0  0  0  0            999 V2000
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    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
    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
    3.9934    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
    4.7079    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.1250    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 19  1  0  0  0  0
 14 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250520

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN1CC(CC2C1CC1=CNC3=CC=CC2=C13)NS(=O)(=O)N(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C21H32N4O2S/c1-4-10-24-14-16(23-28(26,27)25(5-2)6-3)12-18-17-8-7-9-19-21(17)15(13-22-19)11-20(18)24/h7-9,13,16,18,20,22-23H,4-6,10-12,14H2,1-3H3

> <INCHI_KEY>
WXDTTZQKSMHWCD-UHFFFAOYSA-N

> <FORMULA>
C21H32N4O2S

> <MOLECULAR_WEIGHT>
404.57

> <EXACT_MASS>
404.22459746

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.572910531124705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl({6-propyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraen-4-yl}sulfamoyl)amine

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.4540739660000006

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.058913448324816

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.755006933805902

> <JCHEM_PKA_STRONGEST_BASIC>
7.470820691982187

> <JCHEM_POLAR_SURFACE_AREA>
68.44

> <JCHEM_REFRACTIVITY>
114.16469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl({6-propyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraen-4-yl}sulfamoyl)amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250520
     RDKit          3D
Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-
 60 63  0  0  0  0  0  0  0  0999 V2000
   -3.3338   -4.0086    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936   -3.9505   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9056   -2.5253   -1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -1.6567   -0.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -1.8902    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115   -0.8340    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -1.1951    1.0867 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -1.4885   -0.0422 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.0129   -2.6486    0.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -1.9395   -1.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511   -0.1738   -0.3506 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    0.6875   -1.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506    1.7948   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232    0.0996    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5293   -0.5505    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731    0.4713    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063    0.7335   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472    2.0866   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953    3.2077   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894    4.4431   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    4.6266   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842    3.5018    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5538    3.2902    1.0910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646    1.9581    1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5468    1.3000    0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717    2.2798    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723   -0.1081    0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451   -0.3295   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9502   -4.1808    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9712   -3.1058    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152   -4.8749    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736   -4.3745   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406   -4.6028   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733   -2.5702   -1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637   -2.1696   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -2.8431    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851   -2.0769    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8569   -0.7900   -0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386   -2.0496    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160    0.0945   -2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6852    1.0530   -2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016    1.5717   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9809    1.9115    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798    2.7879   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3991    1.1890    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637   -0.2950    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440    0.0974   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3765   -1.5622   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1218   -0.6762    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    0.2378    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626    1.3029    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    0.5998   -1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    3.0819   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138    5.3466   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109    5.5906   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2606    4.0382    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4792    1.4663    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9502   -0.7383    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7197   -0.3765    1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -0.2646   -1.1301 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28  4  1  0
 28 17  1  0
 26 18  1  0
 26 22  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 23 56  1  0
 24 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  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       7.454  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.121  -2.310   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.453  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.120  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.655  -0.476   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.250   0.770   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.335   3.522   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.479   4.553   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.944   4.077   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.453   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       8.788   2.310   0.000  0.00  0.00           N+0
HETATM   21  S   UNK     0       8.788   3.850   0.000  0.00  0.00           S+0
HETATM   22  O   UNK     0      10.328   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.248   3.850   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       8.788   5.390   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      10.122   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.122   7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.454   7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   20                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    8   19                                                  
CONECT   19   18   11   14                                                  
CONECT   20    6   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0250520
HETATM    1  C1  UNL     1      -3.334  -4.009   0.301  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.194  -3.950  -0.660  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.906  -2.525  -1.145  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.578  -1.657  -0.071  1.00  0.00           N  
HETATM    5  C4  UNL     1      -0.358  -1.890   0.592  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.711  -0.834   0.363  1.00  0.00           C  
HETATM    7  N2  UNL     1       1.882  -1.195   1.087  1.00  0.00           N  
HETATM    8  S1  UNL     1       3.158  -1.489  -0.042  1.00  0.00           S  
HETATM    9  O1  UNL     1       4.013  -2.649   0.397  1.00  0.00           O  
HETATM   10  O2  UNL     1       2.547  -1.939  -1.369  1.00  0.00           O  
HETATM   11  N3  UNL     1       4.151  -0.174  -0.351  1.00  0.00           N  
HETATM   12  C6  UNL     1       3.821   0.688  -1.404  1.00  0.00           C  
HETATM   13  C7  UNL     1       2.951   1.795  -0.906  1.00  0.00           C  
HETATM   14  C8  UNL     1       5.223   0.100   0.505  1.00  0.00           C  
HETATM   15  C9  UNL     1       6.529  -0.551   0.116  1.00  0.00           C  
HETATM   16  C10 UNL     1       0.073   0.471   0.781  1.00  0.00           C  
HETATM   17  C11 UNL     1      -1.006   0.733  -0.268  1.00  0.00           C  
HETATM   18  C12 UNL     1      -1.547   2.087  -0.237  1.00  0.00           C  
HETATM   19  C13 UNL     1      -0.895   3.208  -0.771  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.489   4.443  -0.685  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.735   4.627  -0.078  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.384   3.502   0.454  1.00  0.00           C  
HETATM   23  N4  UNL     1      -4.554   3.290   1.091  1.00  0.00           N  
HETATM   24  C17 UNL     1      -4.665   1.958   1.383  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.547   1.300   0.927  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.772   2.280   0.357  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.072  -0.108   0.925  1.00  0.00           C  
HETATM   28  C21 UNL     1      -2.045  -0.330  -0.175  1.00  0.00           C  
HETATM   29  H1  UNL     1      -2.950  -4.181   1.350  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.971  -3.106   0.292  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.015  -4.875   0.112  1.00  0.00           H  
HETATM   32  H4  UNL     1      -1.274  -4.375  -0.200  1.00  0.00           H  
HETATM   33  H5  UNL     1      -2.441  -4.603  -1.518  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.173  -2.570  -1.957  1.00  0.00           H  
HETATM   35  H7  UNL     1      -2.864  -2.170  -1.595  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.087  -2.843   0.182  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.485  -2.077   1.675  1.00  0.00           H  
HETATM   38  H10 UNL     1       0.857  -0.790  -0.741  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.739  -2.050   1.695  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.216   0.095  -2.154  1.00  0.00           H  
HETATM   41  H13 UNL     1       4.685   1.053  -2.006  1.00  0.00           H  
HETATM   42  H14 UNL     1       1.902   1.572  -1.181  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.981   1.911   0.197  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.180   2.788  -1.341  1.00  0.00           H  
HETATM   45  H17 UNL     1       5.399   1.189   0.633  1.00  0.00           H  
HETATM   46  H18 UNL     1       4.964  -0.295   1.532  1.00  0.00           H  
HETATM   47  H19 UNL     1       7.144   0.097  -0.547  1.00  0.00           H  
HETATM   48  H20 UNL     1       6.376  -1.562  -0.312  1.00  0.00           H  
HETATM   49  H21 UNL     1       7.122  -0.676   1.045  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.498   0.238   1.721  1.00  0.00           H  
HETATM   51  H23 UNL     1       0.763   1.303   0.908  1.00  0.00           H  
HETATM   52  H24 UNL     1      -0.490   0.600  -1.252  1.00  0.00           H  
HETATM   53  H25 UNL     1       0.054   3.082  -1.236  1.00  0.00           H  
HETATM   54  H26 UNL     1      -1.014   5.347  -1.089  1.00  0.00           H  
HETATM   55  H27 UNL     1      -3.211   5.591  -0.006  1.00  0.00           H  
HETATM   56  H28 UNL     1      -5.261   4.038   1.321  1.00  0.00           H  
HETATM   57  H29 UNL     1      -5.479   1.466   1.887  1.00  0.00           H  
HETATM   58  H30 UNL     1      -3.950  -0.738   0.678  1.00  0.00           H  
HETATM   59  H31 UNL     1      -2.720  -0.376   1.918  1.00  0.00           H  
HETATM   60  H32 UNL     1      -2.650  -0.265  -1.130  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   28
CONECT    5    6   36   37
CONECT    6    7   16   38
CONECT    7    8   39
CONECT    8    9    9   10   10
CONECT    8   11
CONECT   11   12   14
CONECT   12   13   40   41
CONECT   13   42   43   44
CONECT   14   15   45   46
CONECT   15   47   48   49
CONECT   16   17   50   51
CONECT   17   18   28   52
CONECT   18   19   19   26
CONECT   19   20   53
CONECT   20   21   21   54
CONECT   21   22   55
CONECT   22   23   26   26
CONECT   23   24   56
CONECT   24   25   25   57
CONECT   25   26   27
CONECT   27   28   58   59
CONECT   28   60
END

HMDB0250520
     RDKit          3D
Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-
 60 63  0  0  0  0  0  0  0  0999 V2000
   -3.3338   -4.0086    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936   -3.9505   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9056   -2.5253   -1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -1.6567   -0.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -1.8902    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115   -0.8340    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -1.1951    1.0867 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -1.4885   -0.0422 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.0129   -2.6486    0.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -1.9395   -1.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511   -0.1738   -0.3506 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    0.6875   -1.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506    1.7948   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232    0.0996    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5293   -0.5505    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731    0.4713    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063    0.7335   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472    2.0866   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953    3.2077   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894    4.4431   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    4.6266   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842    3.5018    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5538    3.2902    1.0910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646    1.9581    1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5468    1.3000    0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717    2.2798    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723   -0.1081    0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451   -0.3295   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9502   -4.1808    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9712   -3.1058    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152   -4.8749    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736   -4.3745   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406   -4.6028   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733   -2.5702   -1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637   -2.1696   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -2.8431    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851   -2.0769    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8569   -0.7900   -0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386   -2.0496    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160    0.0945   -2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6852    1.0530   -2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016    1.5717   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9809    1.9115    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798    2.7879   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3991    1.1890    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637   -0.2950    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440    0.0974   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3765   -1.5622   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1218   -0.6762    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    0.2378    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626    1.3029    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    0.5998   -1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    3.0819   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138    5.3466   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109    5.5906   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2606    4.0382    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4792    1.4663    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9502   -0.7383    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7197   -0.3765    1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -0.2646   -1.1301 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28  4  1  0
 28 17  1  0
 26 18  1  0
 26 22  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
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 15 47  1  0
 15 48  1  0
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 16 50  1  0
 16 51  1  0
 17 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 23 56  1  0
 24 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Diethyl({6-propyl-6,11-diazatetracyclo[7.6.1.0,.0,]hexadeca-1(16),9,12,14-tetraen-4-yl}sulphamoyl)amine	HMDB

Chemical Formula

C₂₁H₃₂N₄O₂S

Average Molecular Weight

404.57

Monoisotopic Molecular Weight

404.22459746

IUPAC Name

diethyl({6-propyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraen-4-yl}sulfamoyl)amine

Traditional Name

diethyl({6-propyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraen-4-yl}sulfamoyl)amine

CAS Registry Number

Not Available

SMILES

CCCN1CC(CC2C1CC1=CNC3=CC=CC2=C13)NS(=O)(=O)N(CC)CC

InChI Identifier

InChI=1S/C21H32N4O2S/c1-4-10-24-14-16(23-28(26,27)25(5-2)6-3)12-18-17-8-7-9-19-21(17)15(13-22-19)11-20(18)24/h7-9,13,16,18,20,22-23H,4-6,10-12,14H2,1-3H3

InChI Key

WXDTTZQKSMHWCD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoloquinolines. These are polycyclic aromatic compounds containing an indole fused to a quinoline.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Indoloquinolines

Direct Parent

Indoloquinolines

Alternative Parents

Substituents

Ergoline skeleton
Indoloquinoline
Benzoquinoline
Pyrroloquinoline
3-alkylindole
Indole
Indole or derivatives
Isoindole or derivatives
Alkaloid or derivatives
Aralkylamine
Benzenoid
Sulfuric acid diamide
Piperidine
Heteroaromatic compound
Organic sulfuric acid or derivatives
Pyrrole
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Amine
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	2.86	ALOGPS
logP	2.45	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	10.76	ChemAxon
pKa (Strongest Basic)	7.47	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	114.16 m³·mol⁻¹	ChemAxon
Polarizability	45.57 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]-	224.405	30932474
DeepCCS	[M+Na]+	199.656	30932474
AllCCS	[M+H]+	197.3	32859911
AllCCS	[M+H-H2O]+	194.9	32859911
AllCCS	[M+NH4]+	199.5	32859911
AllCCS	[M+Na]+	200.1	32859911
AllCCS	[M-H]-	194.2	32859911
AllCCS	[M+Na-2H]-	194.9	32859911
AllCCS	[M+HCOO]-	195.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.1101 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.12 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-,1TMS,isomer #1	CCCN1CC(NS(=O)(=O)N(CC)CC)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC21	3344.8	Semi standard non polar	33892256
Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-,1TMS,isomer #1	CCCN1CC(NS(=O)(=O)N(CC)CC)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC21	3426.4	Standard non polar	33892256
Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-,1TMS,isomer #1	CCCN1CC(NS(=O)(=O)N(CC)CC)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC21	4763.5	Standard polar	33892256
Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-,1TMS,isomer #2	CCCN1CC(N([Si](C)(C)C)S(=O)(=O)N(CC)CC)CC2C3=CC=CC4=C3C(=C[NH]4)CC21	3383.2	Semi standard non polar	33892256
Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-,1TMS,isomer #2	CCCN1CC(N([Si](C)(C)C)S(=O)(=O)N(CC)CC)CC2C3=CC=CC4=C3C(=C[NH]4)CC21	3487.2	Standard non polar	33892256
Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-,1TMS,isomer #2	CCCN1CC(N([Si](C)(C)C)S(=O)(=O)N(CC)CC)CC2C3=CC=CC4=C3C(=C[NH]4)CC21	4707.1	Standard polar	33892256
Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-,2TMS,isomer #1	CCCN1CC(N([Si](C)(C)C)S(=O)(=O)N(CC)CC)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC21	3370.2	Semi standard non polar	33892256
Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-,2TMS,isomer #1	CCCN1CC(N([Si](C)(C)C)S(=O)(=O)N(CC)CC)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC21	3605.1	Standard non polar	33892256
Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-,2TMS,isomer #1	CCCN1CC(N([Si](C)(C)C)S(=O)(=O)N(CC)CC)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC21	4489.3	Standard polar	33892256
Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-,1TBDMS,isomer #1	CCCN1CC(NS(=O)(=O)N(CC)CC)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C(C)(C)C)CC21	3552.0	Semi standard non polar	33892256
Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-,1TBDMS,isomer #1	CCCN1CC(NS(=O)(=O)N(CC)CC)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C(C)(C)C)CC21	3720.2	Standard non polar	33892256
Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-,1TBDMS,isomer #1	CCCN1CC(NS(=O)(=O)N(CC)CC)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C(C)(C)C)CC21	4803.9	Standard polar	33892256
Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-,1TBDMS,isomer #2	CCCN1CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)N(CC)CC)CC2C3=CC=CC4=C3C(=C[NH]4)CC21	3586.8	Semi standard non polar	33892256
Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-,1TBDMS,isomer #2	CCCN1CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)N(CC)CC)CC2C3=CC=CC4=C3C(=C[NH]4)CC21	3805.6	Standard non polar	33892256
Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-,1TBDMS,isomer #2	CCCN1CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)N(CC)CC)CC2C3=CC=CC4=C3C(=C[NH]4)CC21	4732.1	Standard polar	33892256
Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-,2TBDMS,isomer #1	CCCN1CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)N(CC)CC)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C(C)(C)C)CC21	3756.0	Semi standard non polar	33892256
Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-,2TBDMS,isomer #1	CCCN1CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)N(CC)CC)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C(C)(C)C)CC21	4171.1	Standard non polar	33892256
Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-,2TBDMS,isomer #1	CCCN1CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)N(CC)CC)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C(C)(C)C)CC21	4496.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ba-9768000000-1e2567f057a7152fa3fb	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)- 10V, Positive-QTOF	splash10-0a4i-0020900000-fb5dbb0662874fc3b275	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)- 20V, Positive-QTOF	splash10-0a4i-0194700000-01f1b8acf4a95a88f6e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)- 40V, Positive-QTOF	splash10-0nta-2590000000-549a8c28d583c7e44ddf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)- 10V, Negative-QTOF	splash10-0udi-0100900000-ca10e913783107483a9d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)- 20V, Negative-QTOF	splash10-0udi-4140900000-b0a74d20944d1572a2c0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)- 40V, Negative-QTOF	splash10-00e9-1395100000-48f0113a603201201b50	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

13731372

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14697824

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 Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)- (HMDB0250520)

MOL for HMDB0250520 (Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-)

3D MOL for HMDB0250520 (Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-)

3D SDF for HMDB0250520 (Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-)

3D-SDF for HMDB0250520 (Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-)

PDB for HMDB0250520 (Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-)

3D PDB for HMDB0250520 (Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-)

SMILES for HMDB0250520 (Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-)

INCHI for HMDB0250520 (Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-)

Structure for HMDB0250520 (Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-)

3D Structure for HMDB0250520 (Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra