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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:38:42 UTC

Update Date

2021-09-26 23:04:17 UTC

HMDB ID

HMDB0251975

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Strychnin

Description

Strychnine belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton. Based on a literature review very few articles have been published on Strychnine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Strychnin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Strychnin 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

  Mrv0541 02241205412D          

 25 31  0  0  0  0            999 V2000
    2.8502   -4.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924   -3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202   -3.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6367   -2.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758   -2.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371   -2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833   -1.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193   -0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7203   -0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643    0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0471   -1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7645   -0.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750   -1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6162   -1.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221   -2.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233   -2.7360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546   -2.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -2.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194   -1.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  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
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 13 25  1  0  0  0  0
 20 25  1  0  0  0  0
M  END

HMDB0251975
     RDKit          3D
Strychnin
 47 53  0  0  0  0  0  0  0  0999 V2000
    1.0843    3.3906   -1.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539    2.7005   -0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    3.0773   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    1.9402    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530    1.4490   -0.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    0.7017   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870   -0.7121   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528   -1.0530    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989   -2.5119    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810   -2.5652    0.1947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223   -2.2298   -1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493   -0.8547   -1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506   -0.5803    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -0.3959   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370   -1.1859   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5645   -0.6096   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7441    0.7274   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    1.5298   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684    0.9411   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    1.5909   -0.2616 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026    0.7441    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    1.0629    1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   -0.2024    1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5327   -1.0792    2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266   -1.6874    0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238    3.8967    0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941    3.5378   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632    2.4758    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273    1.0160    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2751    0.7193   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4231   -1.4956   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292   -3.0668   -0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619   -2.9866    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530   -2.2570   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288   -3.0268   -1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823   -0.9528   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919   -0.0931   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492   -2.2628    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4507   -1.2485   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7285    1.1223   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012    2.5851   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422    0.8162    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336    1.6673    1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851   -0.0317    2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051   -0.5191    2.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9989   -1.8932    2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804   -2.1906    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20  2  1  0
 22  4  1  0
 23  8  1  0
 25 10  1  0
 21 13  1  0
 25 13  1  0
 19 14  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
M  END

  Mrv0541 02241205412D          

 25 31  0  0  0  0            999 V2000
    2.8502   -4.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924   -3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202   -3.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6367   -2.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758   -2.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371   -2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833   -1.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193   -0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7203   -0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643    0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0471   -1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7645   -0.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750   -1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6162   -1.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221   -2.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233   -2.7360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546   -2.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -2.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194   -1.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  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
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 13 25  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251975

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1CC2OCC=C3CN4CCC56C4CC3C2C5N1C1=CC=CC=C61

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2

> <INCHI_KEY>
QMGVPVSNSZLJIA-UHFFFAOYSA-N

> <FORMULA>
C21H22N2O2

> <MOLECULAR_WEIGHT>
334.4116

> <EXACT_MASS>
334.168127958

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.78897331005339

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-oxa-8,17-diazaheptacyclo[15.5.2.0¹,¹⁸.0²,⁷.0⁸,²².0¹¹,²¹.0¹⁵,²⁰]tetracosa-2,4,6,14-tetraen-9-one

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
0.9265213356666664

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.23974507177592

> <JCHEM_PKA_STRONGEST_BASIC>
9.27349386578478

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
94.50770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
strychnos

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0251975
     RDKit          3D
Strychnin
 47 53  0  0  0  0  0  0  0  0999 V2000
    1.0843    3.3906   -1.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539    2.7005   -0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    3.0773   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    1.9402    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530    1.4490   -0.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    0.7017   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870   -0.7121   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528   -1.0530    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989   -2.5119    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810   -2.5652    0.1947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223   -2.2298   -1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493   -0.8547   -1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506   -0.5803    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -0.3959   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370   -1.1859   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5645   -0.6096   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7441    0.7274   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    1.5298   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684    0.9411   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    1.5909   -0.2616 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026    0.7441    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    1.0629    1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   -0.2024    1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5327   -1.0792    2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266   -1.6874    0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238    3.8967    0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941    3.5378   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632    2.4758    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273    1.0160    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2751    0.7193   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4231   -1.4956   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292   -3.0668   -0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619   -2.9866    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530   -2.2570   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288   -3.0268   -1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823   -0.9528   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919   -0.0931   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492   -2.2628    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4507   -1.2485   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7285    1.1223   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012    2.5851   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422    0.8162    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336    1.6673    1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851   -0.0317    2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051   -0.5191    2.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9989   -1.8932    2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804   -2.1906    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20  2  1  0
 22  4  1  0
 23  8  1  0
 25 10  1  0
 21 13  1  0
 25 13  1  0
 19 14  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       5.320  -7.752   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.146  -6.487   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.691  -6.562   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.655  -5.319   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.221  -5.242   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      11.269  -4.038   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.982  -2.535   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.743  -1.658   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.811  -0.108   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       7.139  -0.190   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.533   0.061   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.692  -1.231   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.688  -2.481   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.027  -1.615   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.727  -1.970   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.617  -2.919   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.881  -4.118   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.359  -3.887   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       5.457  -5.107   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.022  -4.548   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.658  -5.196   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.414  -4.338   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.535  -2.832   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.899  -2.184   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.143  -3.042   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18   25                                             
CONECT   14   13   10   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15    8   17                                                  
CONECT   17   16    4   18                                                  
CONECT   18   17   13   19                                                  
CONECT   19   18    2   20                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   13   20                                                  
MASTER        0    0    0    0    0    0    0    0   25    0   62    0
END

COMPND    HMDB0258517
HETATM    1  O1  UNL     1       1.771   3.370   0.796  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.887   2.682   0.179  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.486   3.185  -0.096  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.432   1.983   0.067  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.759   2.360  -0.115  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.574   1.641   0.776  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.101   0.248   0.978  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.404  -0.582   0.195  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.104  -1.903   0.714  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.843  -2.469   0.388  1.00  0.00           N  
HETATM   11  C8  UNL     1       0.117  -2.335   1.483  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.399  -0.828   1.336  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.610  -0.736  -0.127  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.092  -0.733  -0.270  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.089  -1.680  -0.345  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.398  -1.264  -0.414  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.778   0.058  -0.414  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.790   1.029  -0.341  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.456   0.602  -0.271  1.00  0.00           C  
HETATM   20  N2  UNL     1       1.287   1.415  -0.229  1.00  0.00           N  
HETATM   21  C17 UNL     1       0.310   0.519  -0.833  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.044   1.009  -0.972  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.946  -0.189  -1.156  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.140  -1.343  -1.717  1.00  0.00           C  
HETATM   25  C21 UNL     1      -0.124  -1.889  -0.703  1.00  0.00           C  
HETATM   26  H1  UNL     1      -0.775   4.013   0.550  1.00  0.00           H  
HETATM   27  H2  UNL     1      -0.527   3.447  -1.183  1.00  0.00           H  
HETATM   28  H3  UNL     1      -1.345   1.707   1.110  1.00  0.00           H  
HETATM   29  H4  UNL     1      -4.623   1.661   0.449  1.00  0.00           H  
HETATM   30  H5  UNL     1      -3.485   2.158   1.772  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.368  -0.177   1.937  1.00  0.00           H  
HETATM   32  H7  UNL     1      -2.253  -1.898   1.823  1.00  0.00           H  
HETATM   33  H8  UNL     1      -2.898  -2.611   0.334  1.00  0.00           H  
HETATM   34  H9  UNL     1      -0.348  -2.548   2.460  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.035  -2.877   1.274  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.430  -0.345   1.802  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.305  -0.561   1.957  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.785  -2.709  -0.346  1.00  0.00           H  
HETATM   39  H14 UNL     1       5.173  -2.028  -0.473  1.00  0.00           H  
HETATM   40  H15 UNL     1       5.837   0.359  -0.470  1.00  0.00           H  
HETATM   41  H16 UNL     1       4.041   2.095  -0.334  1.00  0.00           H  
HETATM   42  H17 UNL     1       0.718   0.353  -1.886  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.150   1.574  -1.954  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.780  -0.017  -1.841  1.00  0.00           H  
HETATM   45  H20 UNL     1      -1.827  -2.163  -2.024  1.00  0.00           H  
HETATM   46  H21 UNL     1      -0.619  -0.995  -2.621  1.00  0.00           H  
HETATM   47  H22 UNL     1       0.506  -2.592  -1.247  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   20
CONECT    3    4   26   27
CONECT    4    5   22   28
CONECT    5    6
CONECT    6    7   29   30
CONECT    7    8    8   31
CONECT    8    9   23
CONECT    9   10   32   33
CONECT   10   11   25
CONECT   11   12   34   35
CONECT   12   13   36   37
CONECT   13   14   21   25
CONECT   14   15   15   19
CONECT   15   16   38
CONECT   16   17   17   39
CONECT   17   18   40
CONECT   18   19   19   41
CONECT   19   20
CONECT   20   21
CONECT   21   22   42
CONECT   22   23   43
CONECT   23   24   44
CONECT   24   25   45   46
CONECT   25   47
END

HMDB0251975
     RDKit          3D
Strychnin
 47 53  0  0  0  0  0  0  0  0999 V2000
    1.0843    3.3906   -1.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539    2.7005   -0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    3.0773   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    1.9402    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530    1.4490   -0.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    0.7017   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870   -0.7121   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528   -1.0530    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989   -2.5119    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810   -2.5652    0.1947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223   -2.2298   -1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493   -0.8547   -1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506   -0.5803    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -0.3959   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370   -1.1859   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5645   -0.6096   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7441    0.7274   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    1.5298   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684    0.9411   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    1.5909   -0.2616 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026    0.7441    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    1.0629    1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   -0.2024    1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5327   -1.0792    2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266   -1.6874    0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238    3.8967    0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941    3.5378   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632    2.4758    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273    1.0160    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2751    0.7193   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4231   -1.4956   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292   -3.0668   -0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619   -2.9866    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530   -2.2570   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288   -3.0268   -1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823   -0.9528   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919   -0.0931   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492   -2.2628    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4507   -1.2485   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7285    1.1223   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012    2.5851   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422    0.8162    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336    1.6673    1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851   -0.0317    2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051   -0.5191    2.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9989   -1.8932    2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804   -2.1906    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20  2  1  0
 22  4  1  0
 23  8  1  0
 25 10  1  0
 21 13  1  0
 25 13  1  0
 19 14  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Strychnine nitrate	MeSH
Nitrate, strychnine	MeSH

Chemical Formula

C₂₁H₂₂N₂O₂

Average Molecular Weight

334.4116

Monoisotopic Molecular Weight

334.168127958

IUPAC Name

12-oxa-8,17-diazaheptacyclo[15.5.2.0¹,¹⁸.0²,⁷.0⁸,²².0¹¹,²¹.0¹⁵,²⁰]tetracosa-2,4,6,14-tetraen-9-one

Traditional Name

strychnos

CAS Registry Number

Not Available

SMILES

O=C1CC2OCC=C3CN4CCC56C4CC3C2C5N1C1=CC=CC=C61

InChI Identifier

InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2

InChI Key

QMGVPVSNSZLJIA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Strychnos alkaloids

Sub Class

Not Available

Direct Parent

Strychnos alkaloids

Alternative Parents

Substituents

Strychnan skeleton
Akuammicine-skeleton
Stemmadenine-skeleton
Carbazole
Quinolidine
Indole or derivatives
Indolizidine
Aralkylamine
Piperidinone
Delta-lactam
Piperidine
Benzenoid
N-alkylpyrrolidine
Tertiary carboxylic acid amide
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Carboxamide group
Amino acid or derivatives
Lactam
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxide
Amine
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.68	ALOGPS
logP	0.93	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	17.24	ChemAxon
pKa (Strongest Basic)	9.27	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	32.78 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	94.51 m³·mol⁻¹	ChemAxon
Polarizability	35.79 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	178.08	30932474
DeepCCS	[M-H]-	175.648	30932474
DeepCCS	[M-2H]-	209.589	30932474
DeepCCS	[M+Na]+	185.325	30932474
AllCCS	[M+H]+	180.9	32859911
AllCCS	[M+H-H2O]+	177.9	32859911
AllCCS	[M+NH4]+	183.6	32859911
AllCCS	[M+Na]+	184.4	32859911
AllCCS	[M-H]-	187.6	32859911
AllCCS	[M+Na-2H]-	186.8	32859911
AllCCS	[M+HCOO]-	186.1	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Strychnin GC-MS (Non-derivatized) - 70eV, Positive	splash10-054o-2059000000-9c9867d258eb6f686577	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Strychnin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Strychnin 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Strychnin 40V, Positive-QTOF	splash10-001i-0922000000-0ae488e1f6d8a3f790e0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Strychnin 50V, Positive-QTOF	splash10-0arr-1940000000-1dcbae9add58d438a475	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Strychnin 6V, Positive-QTOF	splash10-000i-0009000000-97ff69fc2f53f00f35e0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Strychnin 20V, Positive-QTOF	splash10-000i-0009000000-1970ed2ffcdb38c873e5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Strychnin 10V, Positive-QTOF	splash10-000i-0009000000-9777d9a646980781855a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Strychnin 30V, Positive-QTOF	splash10-000i-0019000000-4a723a3d691d547ae524	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Strychnin 40V, Positive-QTOF	splash10-001r-0973000000-1139523cc425d4420a28	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Strychnin 40V, Positive-QTOF	splash10-001r-0973000000-8196755eea79b4fbd6e3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Strychnin 50V, Positive-QTOF	splash10-0arr-1940000000-f4f3af94b40551059b66	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Strychnin 40V, Positive-QTOF	splash10-001r-0973000000-d249cbb76d91c50f6ff5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Strychnin 10V, Positive-QTOF	splash10-000i-0009000000-d0ea663b6fb86240d3b6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Strychnin 20V, Positive-QTOF	splash10-000i-0009000000-cda19b8f168b05999f57	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Strychnin 50V, Positive-QTOF	splash10-0arr-1940000000-83e42c125c0ac6649ae5	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Strychnin 10V, Positive-QTOF	splash10-000i-0009000000-bbb67155f9bf87a22b0d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Strychnin 20V, Positive-QTOF	splash10-000i-0009000000-2d17c0436331c78f55cb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Strychnin 40V, Positive-QTOF	splash10-0gbi-0097000000-e2bbd426370e9e71a04e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Strychnin 10V, Negative-QTOF	splash10-001i-0009000000-4ff6c1229dbbcbf5de8e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Strychnin 20V, Negative-QTOF	splash10-001i-0009000000-c2c0c41523f7d6fdbb43	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Strychnin 40V, Negative-QTOF	splash10-0007-7093000000-e83bdf997991b31eba21	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Strychnin 10V, Positive-QTOF	splash10-000i-0009000000-1970ed2ffcdb38c873e5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Strychnin 20V, Positive-QTOF	splash10-000i-0009000000-1970ed2ffcdb38c873e5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Strychnin 40V, Positive-QTOF	splash10-000i-0009000000-e0cd954dd4360ffecf3d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Strychnin 10V, Negative-QTOF	splash10-001i-0009000000-825d16fc538c89c6802b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Strychnin 20V, Negative-QTOF	splash10-001i-0009000000-825d16fc538c89c6802b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Strychnin 40V, Negative-QTOF	splash10-05o0-0019000000-9e25ed1d2680a0c97f10	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

C00001770

Chemspider ID

5113

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Strychnine

METLIN ID

Not Available

PubChem Compound

5304

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 Strychnin (HMDB0251975)

MOL for HMDB0251975 (Strychnin)

3D MOL for HMDB0251975 (Strychnin)

3D SDF for HMDB0251975 (Strychnin)

3D-SDF for HMDB0251975 (Strychnin)

PDB for HMDB0251975 (Strychnin)

3D PDB for HMDB0251975 (Strychnin)

SMILES for HMDB0251975 (Strychnin)

INCHI for HMDB0251975 (Strychnin)

Structure for HMDB0251975 (Strychnin)

3D Structure for HMDB0251975 (Strychnin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra