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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:22:17 UTC

Update Date

2021-09-26 22:53:40 UTC

HMDB ID

HMDB0245284

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Oxo-3-hydroxy-lysergide

Description

2-Oxo-3-hydroxy-lysergide belongs to the class of organic compounds known as lysergic acids and derivatives. These are alkaloids with a structure based on the lysergic acid skeleton. Based on a literature review very few articles have been published on 2-Oxo-3-hydroxy-lysergide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-oxo-3-hydroxy-lysergide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Oxo-3-hydroxy-lysergide 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


  Mrv1652309112100222D          

 26 29  0  0  0  0            999 V2000
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    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
    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
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 O   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 N   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
    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
    1.1355    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
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771   -1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -1.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794   -1.0619    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
    0.0960    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493    1.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    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
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 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
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8 17  1  0  0  0  0
 15 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
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
 13 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END

HMDB0245284
     RDKit          3D
2-Oxo-3-hydroxy-lysergide
 51 54  0  0  0  0  0  0  0  0999 V2000
   -4.5807    1.0784    2.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863    0.0033    1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5468   -0.0671    0.4350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5324    0.6815   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409   -0.1032   -1.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600   -0.8879    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147   -1.5859    1.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068   -1.0436    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    0.1767    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    0.1315   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    1.3469    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410    2.6154    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0447    3.6638    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    3.4337    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    2.1400    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005    1.1754    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -0.1405    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5315   -0.5378    1.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601   -1.1607   -0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590   -1.1404   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701   -2.1562    0.3178 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584   -3.4523    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626   -2.2985    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0489    0.1430   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9871   -0.6878   -0.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2476    1.5616    0.1317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5204    1.2065    2.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689    0.7945    3.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0025    2.0275    1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8837   -0.9616    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5904    0.1875    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1184    1.6403   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332    0.9819   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    0.2417   -2.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8760   -1.1750   -1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2365    0.0764   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160   -1.1244   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951    1.0707    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717    2.7342    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    4.6887    0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321    4.2510    0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515    0.1742    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500   -1.0131   -1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064   -2.1673   -0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274   -1.3896   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -4.2772    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -3.6052    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454   -3.5433   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240   -3.1543   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566   -2.6215    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1400    2.0683    0.1929 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
  3  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  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 17 24  1  0
 24 25  2  0
 24 26  1  0
 23  8  1  0
 20 10  1  0
 16 11  1  0
 26 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  5 36  1  0
  8 37  1  0
  9 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 26 51  1  0
M  END


  Mrv1652309112100222D          

 26 29  0  0  0  0            999 V2000
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    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
    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
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 O   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 N   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
    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
    1.1355    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
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771   -1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -1.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794   -1.0619    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
    0.0960    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493    1.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    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
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 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
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8 17  1  0  0  0  0
 15 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
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
 13 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245284

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)C(=O)C1CN(C)C2CC3(O)C(=O)NC4=CC=CC(=C34)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N3O3/c1-4-23(5-2)18(24)12-9-14-13-7-6-8-15-17(13)20(26,19(25)21-15)10-16(14)22(3)11-12/h6-9,12,16,26H,4-5,10-11H2,1-3H3,(H,21,25)

> <INCHI_KEY>
YSZSHHCNLVHCNV-UHFFFAOYSA-N

> <FORMULA>
C20H25N3O3

> <MOLECULAR_WEIGHT>
355.438

> <EXACT_MASS>
355.189591677

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.66806597419736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-diethyl-9-hydroxy-6-methyl-10-oxo-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,12,14-tetraene-4-carboxamide

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
0.49090308600000043

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.660378251503897

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.563036812752271

> <JCHEM_PKA_STRONGEST_BASIC>
8.266973606743221

> <JCHEM_POLAR_SURFACE_AREA>
72.88000000000001

> <JCHEM_REFRACTIVITY>
102.06479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-diethyl-9-hydroxy-6-methyl-10-oxo-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,12,14-tetraene-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245284
     RDKit          3D
2-Oxo-3-hydroxy-lysergide
 51 54  0  0  0  0  0  0  0  0999 V2000
   -4.5807    1.0784    2.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863    0.0033    1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5468   -0.0671    0.4350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5324    0.6815   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409   -0.1032   -1.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600   -0.8879    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147   -1.5859    1.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068   -1.0436    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    0.1767    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    0.1315   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    1.3469    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410    2.6154    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0447    3.6638    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    3.4337    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    2.1400    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005    1.1754    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -0.1405    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5315   -0.5378    1.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601   -1.1607   -0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590   -1.1404   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701   -2.1562    0.3178 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584   -3.4523    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626   -2.2985    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0489    0.1430   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9871   -0.6878   -0.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2476    1.5616    0.1317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5204    1.2065    2.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689    0.7945    3.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0025    2.0275    1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8837   -0.9616    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5904    0.1875    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1184    1.6403   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332    0.9819   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    0.2417   -2.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8760   -1.1750   -1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2365    0.0764   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160   -1.1244   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951    1.0707    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717    2.7342    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    4.6887    0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321    4.2510    0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515    0.1742    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500   -1.0131   -1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064   -2.1673   -0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274   -1.3896   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -4.2772    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -3.6052    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454   -3.5433   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240   -3.1543   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566   -2.6215    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1400    2.0683    0.1929 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
  3  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  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 17 24  1  0
 24 25  2  0
 24 26  1  0
 23  8  1  0
 20 10  1  0
 16 11  1  0
 26 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  5 36  1  0
  8 37  1  0
  9 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 26 51  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      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.122  -3.080   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       8.788  -2.310   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.121  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.122  -0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.454  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.121   2.310   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.453   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.120   1.540   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       3.453  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.944  -2.537   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.479  -3.013   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.335  -1.982   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.655  -0.476   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -0.250   0.770   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.179   3.481   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.959   3.072   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   26                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   23   25                                             
CONECT   14   13   15   21                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16    8                                                       
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   14   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   13   24                                                  
CONECT   24   23                                                            
CONECT   25   13                                                            
CONECT   26   10                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0245284
HETATM    1  C1  UNL     1      -4.581   1.078   2.340  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.686   0.003   1.308  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.547  -0.067   0.435  1.00  0.00           N  
HETATM    4  C3  UNL     1      -3.532   0.681  -0.792  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.141  -0.103  -1.940  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.460  -0.888   0.778  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.515  -1.586   1.854  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.207  -1.044   0.011  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.408   0.177   0.175  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.873   0.131  -0.117  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.648   1.347   0.050  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.141   2.615   0.121  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.045   3.664   0.240  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.414   3.434   0.283  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.956   2.140   0.209  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.001   1.175   0.099  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.642  -0.141   0.147  1.00  0.00           C  
HETATM   18  O2  UNL     1       3.531  -0.538   1.520  1.00  0.00           O  
HETATM   19  C16 UNL     1       2.960  -1.161  -0.684  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.459  -1.140  -0.597  1.00  0.00           C  
HETATM   21  N2  UNL     1       0.970  -2.156   0.318  1.00  0.00           N  
HETATM   22  C18 UNL     1       1.558  -3.452   0.033  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.463  -2.298   0.323  1.00  0.00           C  
HETATM   24  C20 UNL     1       5.049   0.143  -0.047  1.00  0.00           C  
HETATM   25  O3  UNL     1       5.987  -0.688  -0.330  1.00  0.00           O  
HETATM   26  N3  UNL     1       5.248   1.562   0.132  1.00  0.00           N  
HETATM   27  H1  UNL     1      -3.520   1.206   2.667  1.00  0.00           H  
HETATM   28  H2  UNL     1      -5.169   0.795   3.216  1.00  0.00           H  
HETATM   29  H3  UNL     1      -5.002   2.028   1.941  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.884  -0.962   1.832  1.00  0.00           H  
HETATM   31  H5  UNL     1      -5.590   0.187   0.679  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.118   1.640  -0.702  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.533   0.982  -1.139  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.753   0.242  -2.922  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.876  -1.175  -1.856  1.00  0.00           H  
HETATM   36  H10 UNL     1      -5.237   0.076  -1.968  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.516  -1.124  -1.074  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.895   1.071   0.537  1.00  0.00           H  
HETATM   39  H13 UNL     1       0.072   2.734   0.080  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.661   4.689   0.301  1.00  0.00           H  
HETATM   41  H15 UNL     1       4.132   4.251   0.376  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.851   0.174   2.105  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.250  -1.013  -1.741  1.00  0.00           H  
HETATM   44  H18 UNL     1       3.306  -2.167  -0.391  1.00  0.00           H  
HETATM   45  H19 UNL     1       1.027  -1.390  -1.592  1.00  0.00           H  
HETATM   46  H20 UNL     1       0.837  -4.277   0.256  1.00  0.00           H  
HETATM   47  H21 UNL     1       2.410  -3.605   0.724  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.945  -3.543  -0.995  1.00  0.00           H  
HETATM   49  H23 UNL     1      -0.724  -3.154  -0.343  1.00  0.00           H  
HETATM   50  H24 UNL     1      -0.757  -2.622   1.351  1.00  0.00           H  
HETATM   51  H25 UNL     1       6.140   2.068   0.193  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4    6
CONECT    4    5   32   33
CONECT    5   34   35   36
CONECT    6    7    7    8
CONECT    8    9   23   37
CONECT    9   10   10   38
CONECT   10   11   20
CONECT   11   12   12   16
CONECT   12   13   39
CONECT   13   14   14   40
CONECT   14   15   41
CONECT   15   16   16   26
CONECT   16   17
CONECT   17   18   19   24
CONECT   18   42
CONECT   19   20   43   44
CONECT   20   21   45
CONECT   21   22   23
CONECT   22   46   47   48
CONECT   23   49   50
CONECT   24   25   25   26
CONECT   26   51
END

HMDB0245284
     RDKit          3D
2-Oxo-3-hydroxy-lysergide
 51 54  0  0  0  0  0  0  0  0999 V2000
   -4.5807    1.0784    2.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863    0.0033    1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5468   -0.0671    0.4350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5324    0.6815   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409   -0.1032   -1.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600   -0.8879    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147   -1.5859    1.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068   -1.0436    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    0.1767    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    0.1315   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    1.3469    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410    2.6154    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0447    3.6638    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    3.4337    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    2.1400    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005    1.1754    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -0.1405    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5315   -0.5378    1.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601   -1.1607   -0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590   -1.1404   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701   -2.1562    0.3178 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584   -3.4523    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626   -2.2985    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0489    0.1430   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9871   -0.6878   -0.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2476    1.5616    0.1317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5204    1.2065    2.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689    0.7945    3.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0025    2.0275    1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8837   -0.9616    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5904    0.1875    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1184    1.6403   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332    0.9819   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    0.2417   -2.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8760   -1.1750   -1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2365    0.0764   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160   -1.1244   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951    1.0707    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717    2.7342    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    4.6887    0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321    4.2510    0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515    0.1742    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500   -1.0131   -1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064   -2.1673   -0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274   -1.3896   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -4.2772    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -3.6052    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454   -3.5433   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240   -3.1543   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566   -2.6215    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1400    2.0683    0.1929 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
  3  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  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 17 24  1  0
 24 25  2  0
 24 26  1  0
 23  8  1  0
 20 10  1  0
 16 11  1  0
 26 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  5 36  1  0
  8 37  1  0
  9 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
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 22 48  1  0
 23 49  1  0
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 26 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₅N₃O₃

Average Molecular Weight

355.438

Monoisotopic Molecular Weight

355.189591677

IUPAC Name

N,N-diethyl-9-hydroxy-6-methyl-10-oxo-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,12,14-tetraene-4-carboxamide

Traditional Name

N,N-diethyl-9-hydroxy-6-methyl-10-oxo-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,12,14-tetraene-4-carboxamide

CAS Registry Number

Not Available

SMILES

CCN(CC)C(=O)C1CN(C)C2CC3(O)C(=O)NC4=CC=CC(=C34)C2=C1

InChI Identifier

InChI=1S/C20H25N3O3/c1-4-23(5-2)18(24)12-9-14-13-7-6-8-15-17(13)20(26,19(25)21-15)10-16(14)22(3)11-12/h6-9,12,16,26H,4-5,10-11H2,1-3H3,(H,21,25)

InChI Key

YSZSHHCNLVHCNV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lysergic acids and derivatives. These are alkaloids with a structure based on the lysergic acid skeleton.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Ergoline and derivatives

Sub Class

Lysergic acids and derivatives

Direct Parent

Lysergic acids and derivatives

Alternative Parents

Substituents

Lysergic acid or derivatives
6,7-secoergoline
Benzoquinoline
Quinoline-3-carboxamide
Isoindolone
Tetralin
Quinoline
Indole or derivatives
Dihydroindole
Isoindole or derivatives
Aralkylamine
Benzenoid
Tertiary carboxylic acid amide
Tertiary alcohol
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Carboxamide group
Amino acid or derivatives
Lactam
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Amine
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.84	ALOGPS
logP	0.49	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	11.56	ChemAxon
pKa (Strongest Basic)	8.27	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.88 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	102.06 m³·mol⁻¹	ChemAxon
Polarizability	38.67 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]-	222.301	30932474
DeepCCS	[M+Na]+	197.529	30932474
AllCCS	[M+H]+	185.0	32859911
AllCCS	[M+H-H2O]+	182.1	32859911
AllCCS	[M+NH4]+	187.6	32859911
AllCCS	[M+Na]+	188.3	32859911
AllCCS	[M-H]-	188.6	32859911
AllCCS	[M+Na-2H]-	188.7	32859911
AllCCS	[M+HCOO]-	189.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Oxo-3-hydroxy-lysergide	CCN(CC)C(=O)C1CN(C)C2CC3(O)C(=O)NC4=CC=CC(=C34)C2=C1	4450.6	Standard polar	33892256
2-Oxo-3-hydroxy-lysergide	CCN(CC)C(=O)C1CN(C)C2CC3(O)C(=O)NC4=CC=CC(=C34)C2=C1	3219.5	Standard non polar	33892256
2-Oxo-3-hydroxy-lysergide	CCN(CC)C(=O)C1CN(C)C2CC3(O)C(=O)NC4=CC=CC(=C34)C2=C1	3281.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Oxo-3-hydroxy-lysergide,2TMS,isomer #1	CCN(CC)C(=O)C1C=C2C3=CC=CC4=C3C(O[Si](C)(C)C)(CC2N(C)C1)C(=O)N4[Si](C)(C)C	3011.4	Semi standard non polar	33892256
2-Oxo-3-hydroxy-lysergide,2TMS,isomer #1	CCN(CC)C(=O)C1C=C2C3=CC=CC4=C3C(O[Si](C)(C)C)(CC2N(C)C1)C(=O)N4[Si](C)(C)C	2954.6	Standard non polar	33892256
2-Oxo-3-hydroxy-lysergide,2TMS,isomer #1	CCN(CC)C(=O)C1C=C2C3=CC=CC4=C3C(O[Si](C)(C)C)(CC2N(C)C1)C(=O)N4[Si](C)(C)C	3596.2	Standard polar	33892256
2-Oxo-3-hydroxy-lysergide,2TBDMS,isomer #1	CCN(CC)C(=O)C1C=C2C3=CC=CC4=C3C(O[Si](C)(C)C(C)(C)C)(CC2N(C)C1)C(=O)N4[Si](C)(C)C(C)(C)C	3432.3	Semi standard non polar	33892256
2-Oxo-3-hydroxy-lysergide,2TBDMS,isomer #1	CCN(CC)C(=O)C1C=C2C3=CC=CC4=C3C(O[Si](C)(C)C(C)(C)C)(CC2N(C)C1)C(=O)N4[Si](C)(C)C(C)(C)C	3439.3	Standard non polar	33892256
2-Oxo-3-hydroxy-lysergide,2TBDMS,isomer #1	CCN(CC)C(=O)C1C=C2C3=CC=CC4=C3C(O[Si](C)(C)C(C)(C)C)(CC2N(C)C1)C(=O)N4[Si](C)(C)C(C)(C)C	3718.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Oxo-3-hydroxy-lysergide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-4295000000-7a35351a7ecee3361e13	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Oxo-3-hydroxy-lysergide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Oxo-3-hydroxy-lysergide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Oxo-3-hydroxy-lysergide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Oxo-3-hydroxy-lysergide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Oxo-3-hydroxy-lysergide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Oxo-3-hydroxy-lysergide 10V, Positive-QTOF	splash10-0a4i-0019000000-6441f1a8bc909c137722	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Oxo-3-hydroxy-lysergide 20V, Positive-QTOF	splash10-0a4i-0069000000-9062b203afed4fc110e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Oxo-3-hydroxy-lysergide 40V, Positive-QTOF	splash10-0a4i-0190000000-a73211ee9d28d0c60fb5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Oxo-3-hydroxy-lysergide 10V, Negative-QTOF	splash10-0udi-0009000000-5f02b088498f9fe169e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Oxo-3-hydroxy-lysergide 20V, Negative-QTOF	splash10-0udi-0009000000-cd3ba4f0156d7ac30b78	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Oxo-3-hydroxy-lysergide 40V, Negative-QTOF	splash10-0uk9-5298000000-3537a1a61d9b6f4d6793	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

19205126

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20577586

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 2-Oxo-3-hydroxy-lysergide (HMDB0245284)

MOL for HMDB0245284 (2-Oxo-3-hydroxy-lysergide)

3D MOL for HMDB0245284 (2-Oxo-3-hydroxy-lysergide)

3D SDF for HMDB0245284 (2-Oxo-3-hydroxy-lysergide)

3D-SDF for HMDB0245284 (2-Oxo-3-hydroxy-lysergide)

PDB for HMDB0245284 (2-Oxo-3-hydroxy-lysergide)

3D PDB for HMDB0245284 (2-Oxo-3-hydroxy-lysergide)

SMILES for HMDB0245284 (2-Oxo-3-hydroxy-lysergide)

INCHI for HMDB0245284 (2-Oxo-3-hydroxy-lysergide)

Structure for HMDB0245284 (2-Oxo-3-hydroxy-lysergide)

3D Structure for HMDB0245284 (2-Oxo-3-hydroxy-lysergide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra