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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:33:06 UTC

Update Date

2021-09-26 23:04:11 UTC

HMDB ID

HMDB0251905

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ergobasin

Description

N-(1-hydroxypropan-2-yl)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid belongs to the class of organic compounds known as lysergamides. These are amides of Lysergic acids. N-(1-hydroxypropan-2-yl)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Ergobasin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ergobasin 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

HMDB0251905
     RDKit          3D
Ergobasin
 47 50  0  0  0  0  0  0  0  0999 V2000
    5.4813    2.0118   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7145    0.7513   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293   -0.4101    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439   -1.5441    0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    0.8187    0.1796 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978    0.6813   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882    0.4987   -1.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149    0.7640    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596    0.6044   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370    0.0597   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -0.1172   -1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4366   -0.2204   -2.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -0.4031   -3.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8612   -0.4756   -2.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9410   -0.3702   -1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8943   -0.3869   -0.1684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3139   -0.2231    1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254   -0.0932    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580   -0.1923   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7820    0.1200    1.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180   -0.4289    1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344   -0.1931    1.9679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -1.1319    3.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731   -0.3552    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3117    2.1867   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7909    2.8682   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.9677    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419    0.5886   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211   -0.2336    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4410   -0.5796   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634   -1.9288   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147    0.9750    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346    1.7219    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469    0.9194   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716   -0.1598   -2.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5393   -0.4817   -4.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7474   -0.6143   -3.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9034   -0.5088   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7734   -0.1876    2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9461   -0.2390    2.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920    1.2305    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387   -1.5386    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -1.0030    3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314   -0.9227    3.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872   -2.1569    2.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206   -0.3162    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975   -1.3522    0.6919 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
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24  8  1  0
 21 10  1  0
 19 11  1  0
 19 15  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
M  END


  Mrv1533004161521452D          

 24 27  0  0  0  0            999 V2000
    6.1368    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.4750    0.0000 C   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
    6.1368    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    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
    5.4223    0.8250    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
    3.9934   -0.0000    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
    3.2789   -1.2375    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
    2.5645    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
    1.1355    0.8250    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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  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  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
  8 23  1  0  0  0  0
 21 24  2  0  0  0  0
 14 24  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251905

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CO)NC(=O)C1CN(C)C2CC3=CNC4=CC=CC(=C34)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)

> <INCHI_KEY>
WVVSZNPYNCNODU-UHFFFAOYSA-N

> <FORMULA>
C19H23N3O2

> <MOLECULAR_WEIGHT>
325.412

> <EXACT_MASS>
325.179026993

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.38832990892581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1-hydroxypropan-2-yl)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.0706959856666662

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.936197047508507

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.998553275855407

> <JCHEM_PKA_STRONGEST_BASIC>
7.9273088332375305

> <JCHEM_POLAR_SURFACE_AREA>
68.36

> <JCHEM_REFRACTIVITY>
95.0519

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ergonovine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251905
     RDKit          3D
Ergobasin
 47 50  0  0  0  0  0  0  0  0999 V2000
    5.4813    2.0118   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7145    0.7513   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293   -0.4101    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439   -1.5441    0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    0.8187    0.1796 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978    0.6813   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882    0.4987   -1.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149    0.7640    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596    0.6044   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370    0.0597   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -0.1172   -1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4366   -0.2204   -2.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -0.4031   -3.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8612   -0.4756   -2.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9410   -0.3702   -1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8943   -0.3869   -0.1684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3139   -0.2231    1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254   -0.0932    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580   -0.1923   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7820    0.1200    1.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180   -0.4289    1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344   -0.1931    1.9679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -1.1319    3.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731   -0.3552    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3117    2.1867   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7909    2.8682   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.9677    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419    0.5886   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211   -0.2336    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4410   -0.5796   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634   -1.9288   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147    0.9750    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346    1.7219    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469    0.9194   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716   -0.1598   -2.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5393   -0.4817   -4.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7474   -0.6143   -3.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9034   -0.5088   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7734   -0.1876    2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9461   -0.2390    2.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920    1.2305    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387   -1.5386    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -1.0030    3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314   -0.9227    3.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872   -2.1569    2.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206   -0.3162    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975   -1.3522    0.6919 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
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24  8  1  0
 21 10  1  0
 19 11  1  0
 19 15  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      11.455   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.122   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.122   6.160   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.455   6.930   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       8.788   3.850   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.788   2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.122   1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.454  -0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.121  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.787  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.453  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.120  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.655  -0.476   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -0.250   0.770   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.335   3.522   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.479   4.553   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.944   4.077   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.453   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   23                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   12   23                                                  
CONECT   23   22    8                                                       
CONECT   24   21   14   17                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0251905
HETATM    1  C1  UNL     1       5.481   2.012  -0.116  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.714   0.751  -0.456  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.429  -0.410   0.246  1.00  0.00           C  
HETATM    4  O1  UNL     1       4.644  -1.544   0.009  1.00  0.00           O  
HETATM    5  N1  UNL     1       3.391   0.819   0.180  1.00  0.00           N  
HETATM    6  C4  UNL     1       2.198   0.681  -0.565  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.288   0.499  -1.793  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.915   0.764   0.167  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.260   0.604  -0.727  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.337   0.060  -0.223  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.534  -0.117  -1.084  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.437  -0.220  -2.449  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.634  -0.403  -3.154  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.861  -0.476  -2.492  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.941  -0.370  -1.129  1.00  0.00           C  
HETATM   16  N2  UNL     1      -5.894  -0.387  -0.168  1.00  0.00           N  
HETATM   17  C13 UNL     1      -5.314  -0.223   1.044  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.925  -0.093   0.879  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.758  -0.192  -0.469  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.782   0.120   1.759  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.518  -0.429   1.168  1.00  0.00           C  
HETATM   22  N3  UNL     1      -0.334  -0.193   1.968  1.00  0.00           N  
HETATM   23  C18 UNL     1      -0.248  -1.132   3.072  1.00  0.00           C  
HETATM   24  C19 UNL     1       0.873  -0.355   1.177  1.00  0.00           C  
HETATM   25  H1  UNL     1       6.312   2.187  -0.831  1.00  0.00           H  
HETATM   26  H2  UNL     1       4.791   2.868  -0.225  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.919   1.968   0.903  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.642   0.589  -1.529  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.521  -0.234   1.317  1.00  0.00           H  
HETATM   30  H6  UNL     1       6.441  -0.580  -0.206  1.00  0.00           H  
HETATM   31  H7  UNL     1       4.863  -1.929  -0.878  1.00  0.00           H  
HETATM   32  H8  UNL     1       3.415   0.975   1.216  1.00  0.00           H  
HETATM   33  H9  UNL     1       0.835   1.722   0.753  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.247   0.919  -1.754  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.472  -0.160  -2.910  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.539  -0.482  -4.219  1.00  0.00           H  
HETATM   37  H13 UNL     1      -5.747  -0.614  -3.052  1.00  0.00           H  
HETATM   38  H14 UNL     1      -6.903  -0.509  -0.370  1.00  0.00           H  
HETATM   39  H15 UNL     1      -5.773  -0.188   2.016  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.946  -0.239   2.798  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.592   1.231   1.882  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.639  -1.539   1.115  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.098  -1.003   3.773  1.00  0.00           H  
HETATM   44  H20 UNL     1       0.731  -0.923   3.578  1.00  0.00           H  
HETATM   45  H21 UNL     1      -0.187  -2.157   2.652  1.00  0.00           H  
HETATM   46  H22 UNL     1       1.721  -0.316   1.890  1.00  0.00           H  
HETATM   47  H23 UNL     1       0.797  -1.352   0.692  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    5   28
CONECT    3    4   29   30
CONECT    4   31
CONECT    5    6   32
CONECT    6    7    7    8
CONECT    8    9   24   33
CONECT    9   10   10   34
CONECT   10   11   21
CONECT   11   12   12   19
CONECT   12   13   35
CONECT   13   14   14   36
CONECT   14   15   37
CONECT   15   16   19   19
CONECT   16   17   38
CONECT   17   18   18   39
CONECT   18   19   20
CONECT   20   21   40   41
CONECT   21   22   42
CONECT   22   23   24
CONECT   23   43   44   45
CONECT   24   46   47
END

HMDB0251905
     RDKit          3D
Ergobasin
 47 50  0  0  0  0  0  0  0  0999 V2000
    5.4813    2.0118   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7145    0.7513   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293   -0.4101    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439   -1.5441    0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    0.8187    0.1796 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978    0.6813   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882    0.4987   -1.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149    0.7640    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596    0.6044   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370    0.0597   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -0.1172   -1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4366   -0.2204   -2.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -0.4031   -3.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8612   -0.4756   -2.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9410   -0.3702   -1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8943   -0.3869   -0.1684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3139   -0.2231    1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254   -0.0932    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580   -0.1923   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7820    0.1200    1.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180   -0.4289    1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344   -0.1931    1.9679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -1.1319    3.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731   -0.3552    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3117    2.1867   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7909    2.8682   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.9677    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419    0.5886   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211   -0.2336    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4410   -0.5796   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634   -1.9288   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147    0.9750    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346    1.7219    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469    0.9194   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716   -0.1598   -2.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5393   -0.4817   -4.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7474   -0.6143   -3.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9034   -0.5088   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7734   -0.1876    2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9461   -0.2390    2.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920    1.2305    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387   -1.5386    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -1.0030    3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314   -0.9227    3.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872   -2.1569    2.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206   -0.3162    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975   -1.3522    0.6919 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
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24  8  1  0
 21 10  1  0
 19 11  1  0
 19 15  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(1-Hydroxypropan-2-yl)-6-methyl-6,11-diazatetracyclo[7.6.1.0,.0,]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidate	Generator
N-(1-Hydroxypropan-2-yl)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidate	Generator
Ergometrin	MeSH
Ergonovine	MeSH
Ergometrine maleate	MeSH
Ergotrate	MeSH
Ergometrine	MeSH
Ergonovine maleate	MeSH

Chemical Formula

C₁₉H₂₃N₃O₂

Average Molecular Weight

325.412

Monoisotopic Molecular Weight

325.179026993

IUPAC Name

N-(1-hydroxypropan-2-yl)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

Traditional Name

ergonovine

CAS Registry Number

Not Available

SMILES

CC(CO)NC(=O)C1CN(C)C2CC3=CNC4=CC=CC(=C34)C2=C1

InChI Identifier

InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)

InChI Key

WVVSZNPYNCNODU-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
Pyrroloquinoline
Quinoline-3-carboxamide
Quinoline
3-alkylindole
Indole
Indole or derivatives
Isoindole or derivatives
Aralkylamine
Benzenoid
Heteroaromatic compound
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Amine
Alcohol
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Primary alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.53	ALOGPS
logP	1.07	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	15	ChemAxon
pKa (Strongest Basic)	7.93	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	68.36 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	95.05 m³·mol⁻¹	ChemAxon
Polarizability	36.39 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]-	219.829	30932474
DeepCCS	[M+Na]+	195.568	30932474
AllCCS	[M+H]+	179.8	32859911
AllCCS	[M+H-H2O]+	176.8	32859911
AllCCS	[M+NH4]+	182.5	32859911
AllCCS	[M+Na]+	183.3	32859911
AllCCS	[M-H]-	180.9	32859911
AllCCS	[M+Na-2H]-	180.7	32859911
AllCCS	[M+HCOO]-	180.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ergobasin	CC(CO)NC(=O)C1CN(C)C2CC3=CNC4=CC=CC(=C34)C2=C1	4627.1	Standard polar	33892256
Ergobasin	CC(CO)NC(=O)C1CN(C)C2CC3=CNC4=CC=CC(=C34)C2=C1	3233.7	Standard non polar	33892256
Ergobasin	CC(CO)NC(=O)C1CN(C)C2CC3=CNC4=CC=CC(=C34)C2=C1	3492.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ergobasin,2TMS,isomer #1	CC(CO[Si](C)(C)C)N(C(=O)C1C=C2C3=CC=CC4=C3C(=C[NH]4)CC2N(C)C1)[Si](C)(C)C	3047.8	Semi standard non polar	33892256
Ergobasin,2TMS,isomer #1	CC(CO[Si](C)(C)C)N(C(=O)C1C=C2C3=CC=CC4=C3C(=C[NH]4)CC2N(C)C1)[Si](C)(C)C	3186.6	Standard non polar	33892256
Ergobasin,2TMS,isomer #1	CC(CO[Si](C)(C)C)N(C(=O)C1C=C2C3=CC=CC4=C3C(=C[NH]4)CC2N(C)C1)[Si](C)(C)C	3843.7	Standard polar	33892256
Ergobasin,2TMS,isomer #2	CC(CO[Si](C)(C)C)NC(=O)C1C=C2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC2N(C)C1	3041.1	Semi standard non polar	33892256
Ergobasin,2TMS,isomer #2	CC(CO[Si](C)(C)C)NC(=O)C1C=C2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC2N(C)C1	3112.3	Standard non polar	33892256
Ergobasin,2TMS,isomer #2	CC(CO[Si](C)(C)C)NC(=O)C1C=C2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC2N(C)C1	3795.2	Standard polar	33892256
Ergobasin,2TMS,isomer #3	CC(CO)N(C(=O)C1C=C2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC2N(C)C1)[Si](C)(C)C	2987.9	Semi standard non polar	33892256
Ergobasin,2TMS,isomer #3	CC(CO)N(C(=O)C1C=C2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC2N(C)C1)[Si](C)(C)C	3167.9	Standard non polar	33892256
Ergobasin,2TMS,isomer #3	CC(CO)N(C(=O)C1C=C2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC2N(C)C1)[Si](C)(C)C	3873.7	Standard polar	33892256
Ergobasin,3TMS,isomer #1	CC(CO[Si](C)(C)C)N(C(=O)C1C=C2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC2N(C)C1)[Si](C)(C)C	3048.0	Semi standard non polar	33892256
Ergobasin,3TMS,isomer #1	CC(CO[Si](C)(C)C)N(C(=O)C1C=C2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC2N(C)C1)[Si](C)(C)C	3205.0	Standard non polar	33892256
Ergobasin,3TMS,isomer #1	CC(CO[Si](C)(C)C)N(C(=O)C1C=C2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC2N(C)C1)[Si](C)(C)C	3631.3	Standard polar	33892256
Ergobasin,2TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)N(C(=O)C1C=C2C3=CC=CC4=C3C(=C[NH]4)CC2N(C)C1)[Si](C)(C)C(C)(C)C	3456.9	Semi standard non polar	33892256
Ergobasin,2TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)N(C(=O)C1C=C2C3=CC=CC4=C3C(=C[NH]4)CC2N(C)C1)[Si](C)(C)C(C)(C)C	3670.3	Standard non polar	33892256
Ergobasin,2TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)N(C(=O)C1C=C2C3=CC=CC4=C3C(=C[NH]4)CC2N(C)C1)[Si](C)(C)C(C)(C)C	3966.2	Standard polar	33892256
Ergobasin,2TBDMS,isomer #2	CC(CO[Si](C)(C)C(C)(C)C)NC(=O)C1C=C2C3=CC=CC4=C3C(=CN4[Si](C)(C)C(C)(C)C)CC2N(C)C1	3473.5	Semi standard non polar	33892256
Ergobasin,2TBDMS,isomer #2	CC(CO[Si](C)(C)C(C)(C)C)NC(=O)C1C=C2C3=CC=CC4=C3C(=CN4[Si](C)(C)C(C)(C)C)CC2N(C)C1	3548.3	Standard non polar	33892256
Ergobasin,2TBDMS,isomer #2	CC(CO[Si](C)(C)C(C)(C)C)NC(=O)C1C=C2C3=CC=CC4=C3C(=CN4[Si](C)(C)C(C)(C)C)CC2N(C)C1	3926.8	Standard polar	33892256
Ergobasin,2TBDMS,isomer #3	CC(CO)N(C(=O)C1C=C2C3=CC=CC4=C3C(=CN4[Si](C)(C)C(C)(C)C)CC2N(C)C1)[Si](C)(C)C(C)(C)C	3394.9	Semi standard non polar	33892256
Ergobasin,2TBDMS,isomer #3	CC(CO)N(C(=O)C1C=C2C3=CC=CC4=C3C(=CN4[Si](C)(C)C(C)(C)C)CC2N(C)C1)[Si](C)(C)C(C)(C)C	3634.1	Standard non polar	33892256
Ergobasin,2TBDMS,isomer #3	CC(CO)N(C(=O)C1C=C2C3=CC=CC4=C3C(=CN4[Si](C)(C)C(C)(C)C)CC2N(C)C1)[Si](C)(C)C(C)(C)C	3985.5	Standard polar	33892256
Ergobasin,3TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)N(C(=O)C1C=C2C3=CC=CC4=C3C(=CN4[Si](C)(C)C(C)(C)C)CC2N(C)C1)[Si](C)(C)C(C)(C)C	3615.4	Semi standard non polar	33892256
Ergobasin,3TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)N(C(=O)C1C=C2C3=CC=CC4=C3C(=CN4[Si](C)(C)C(C)(C)C)CC2N(C)C1)[Si](C)(C)C(C)(C)C	3864.4	Standard non polar	33892256
Ergobasin,3TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)N(C(=O)C1C=C2C3=CC=CC4=C3C(=CN4[Si](C)(C)C(C)(C)C)CC2N(C)C1)[Si](C)(C)C(C)(C)C	3816.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ergobasin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fdk-2591000000-6ea2837b354f567cf32d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ergobasin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ergobasin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ergobasin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ergobasin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ergobasin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ergobasin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ergobasin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	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 - Ergobasin 10V, Positive-QTOF	splash10-004i-0029000000-8ae39f4f0ad59332cf1d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergobasin 20V, Positive-QTOF	splash10-004i-0069000000-1bbb006cac90c582d6c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergobasin 40V, Positive-QTOF	splash10-00di-0090000000-485f38d36ace706f6711	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergobasin 10V, Negative-QTOF	splash10-00di-0009000000-3a72aefce099964fa1c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergobasin 20V, Negative-QTOF	splash10-0abc-2029000000-bf118308020b680735a5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergobasin 40V, Negative-QTOF	splash10-00di-5090000000-8c96de851008ae8aeb09	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Ergobasin (HMDB0251905)

MOL for HMDB0251905 (Ergobasin)

3D MOL for HMDB0251905 (Ergobasin)

3D SDF for HMDB0251905 (Ergobasin)

3D-SDF for HMDB0251905 (Ergobasin)

PDB for HMDB0251905 (Ergobasin)

3D PDB for HMDB0251905 (Ergobasin)

SMILES for HMDB0251905 (Ergobasin)

INCHI for HMDB0251905 (Ergobasin)

Structure for HMDB0251905 (Ergobasin)

3D Structure for HMDB0251905 (Ergobasin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra