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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:39:26 UTC

Update Date

2021-09-26 23:05:25 UTC

HMDB ID

HMDB0252685

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Strychnine N-oxide

Description

Strychnine N-oxide 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 a significant number of articles have been published on Strychnine N-oxide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Strychnine n-oxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Strychnine N-oxide 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


  Mrv1533004191520122D          

 26 32  0  0  0  0            999 V2000
    3.9425    0.7199    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8987   -0.1040    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0220    0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627   -0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064   -1.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8378   -0.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661   -1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061   -1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043   -2.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004   -3.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565   -3.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057   -4.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802   -2.7893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4728   -2.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1966   -2.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4514   -2.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722   -2.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383   -1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835   -1.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626   -1.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5824   -2.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547   -2.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3209   -0.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122   -0.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
  9 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  5 21  1  0  0  0  0
 16 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 26  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END

HMDB0252685
     RDKit          3D
Strychnine N-oxide
 48 54  0  0  0  0  0  0  0  0999 V2000
    1.1406    3.6293   -1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942    2.7689   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799    2.9221   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991    1.6070   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541    1.8599   -0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710    0.8545   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -0.4400   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   -0.9732    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -2.2458   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -2.4727   -0.0350 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.1784   -3.7863    0.3073 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.4346   -2.2655   -1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269   -0.7610   -1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177   -0.5055    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -0.1899    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250   -0.8525    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245   -0.1774    0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099    1.1820    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453    1.8932    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561    1.1735    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516    1.7079    0.0629 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400    0.7425    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823    0.9876    0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431   -0.3098    1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203   -1.1927    1.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640   -1.6738    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    3.6312    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3252    3.3215   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552    1.0274   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722    1.1782   -1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9128    0.7348   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099   -1.0641   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730   -2.3952   -1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -3.0577    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717   -2.8514   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -2.5501   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -0.7018   -1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701   -0.1628   -1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485   -1.9300    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.7418    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487    1.7302    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    2.9726    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173    0.8300    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    1.7098    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525   -0.1438    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467   -0.7066    2.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -2.0835    2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -2.2292    1.5966 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
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21  2  1  0
 23  4  1  0
 24  8  1  0
 26 10  1  0
 22 14  1  0
 26 14  1  0
 20 15  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
M  CHG  2  10   1  11  -1
M  END


  Mrv1533004191520122D          

 26 32  0  0  0  0            999 V2000
    3.9425    0.7199    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8987   -0.1040    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0220    0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627   -0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064   -1.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8378   -0.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661   -1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061   -1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043   -2.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004   -3.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565   -3.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057   -4.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802   -2.7893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4728   -2.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1966   -2.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4514   -2.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722   -2.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383   -1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835   -1.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626   -1.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5824   -2.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547   -2.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3209   -0.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122   -0.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
  9 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  5 21  1  0  0  0  0
 16 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 26  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
HMDB0252685

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+]12CCC34C1CC1C5C3N(C3=CC=CC=C43)C(=O)CC5OCC=C1C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2O3/c24-18-10-16-19-13-9-17-21(6-7-23(17,25)11-12(13)5-8-26-16)14-3-1-2-4-15(14)22(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2

> <INCHI_KEY>
ADTDBAKUQAKBGZ-UHFFFAOYSA-N

> <FORMULA>
C21H22N2O3

> <MOLECULAR_WEIGHT>
350.418

> <EXACT_MASS>
350.163042576

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.536904348692055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-0.1978538476666668

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.23738018784463

> <JCHEM_PKA_STRONGEST_BASIC>
3.3997924747304062

> <JCHEM_POLAR_SURFACE_AREA>
52.599999999999994

> <JCHEM_REFRACTIVITY>
96.55260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252685
     RDKit          3D
Strychnine N-oxide
 48 54  0  0  0  0  0  0  0  0999 V2000
    1.1406    3.6293   -1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942    2.7689   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799    2.9221   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991    1.6070   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541    1.8599   -0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710    0.8545   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -0.4400   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   -0.9732    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -2.2458   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -2.4727   -0.0350 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.1784   -3.7863    0.3073 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.4346   -2.2655   -1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269   -0.7610   -1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177   -0.5055    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -0.1899    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250   -0.8525    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245   -0.1774    0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099    1.1820    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453    1.8932    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561    1.1735    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516    1.7079    0.0629 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400    0.7425    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823    0.9876    0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431   -0.3098    1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203   -1.1927    1.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640   -1.6738    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    3.6312    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3252    3.3215   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552    1.0274   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722    1.1782   -1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9128    0.7348   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099   -1.0641   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730   -2.3952   -1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -3.0577    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717   -2.8514   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -2.5501   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -0.7018   -1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701   -0.1628   -1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485   -1.9300    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.7418    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487    1.7302    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    2.9726    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173    0.8300    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    1.7098    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525   -0.1438    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467   -0.7066    2.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -2.0835    2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -2.2292    1.5966 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
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21  2  1  0
 23  4  1  0
 24  8  1  0
 26 10  1  0
 22 14  1  0
 26 14  1  0
 20 15  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
M  CHG  2  10   1  11  -1
M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  O   UNK     0       7.359   1.344   0.000  0.00  0.00           O-1
HETATM    2  N   UNK     0       7.278  -0.194   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       5.641   0.062   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.784  -1.255   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.799  -2.530   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.164  -1.647   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.897  -2.008   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.785  -2.975   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.035  -4.199   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.824  -5.423   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.841  -6.690   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.265  -6.614   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.424  -7.903   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       5.563  -5.207   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       6.483  -3.963   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.100  -4.636   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.709  -5.297   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.441  -4.423   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.565  -2.888   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.956  -2.227   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.224  -3.101   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.420  -5.344   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.489  -4.117   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.196  -2.585   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.932  -1.691   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.983  -0.110   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   26                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15   21                                             
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   25                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14    5    9                                                  
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    5   16                                                  
CONECT   22   10   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    8   26                                                  
CONECT   26   25    2                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   64    0
END

COMPND    HMDB0252685
HETATM    1  O1  UNL     1       1.141   3.629  -1.095  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.394   2.769  -0.561  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.080   2.922  -0.622  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.799   1.607  -0.372  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.154   1.860  -0.047  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.971   0.855  -0.624  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.212  -0.440  -0.762  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.290  -0.973   0.044  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.708  -2.246  -0.324  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.346  -2.473  -0.035  1.00  0.00           N1+
HETATM   11  O3  UNL     1      -0.178  -3.786   0.307  1.00  0.00           O1-
HETATM   12  C8  UNL     1       0.435  -2.266  -1.235  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.727  -0.761  -1.196  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.818  -0.506   0.272  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.258  -0.190   0.478  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.425  -0.853   0.741  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.624  -0.177   0.787  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.710   1.182   0.572  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.545   1.893   0.302  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.356   1.174   0.267  1.00  0.00           C  
HETATM   21  N2  UNL     1       1.052   1.708   0.063  1.00  0.00           N  
HETATM   22  C17 UNL     1       0.240   0.743   0.794  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.182   0.988   0.824  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.843  -0.310   1.295  1.00  0.00           C  
HETATM   25  C20 UNL     1      -0.820  -1.193   1.970  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.264  -1.674   0.993  1.00  0.00           C  
HETATM   27  H1  UNL     1      -1.451   3.631   0.163  1.00  0.00           H  
HETATM   28  H2  UNL     1      -1.325   3.322  -1.633  1.00  0.00           H  
HETATM   29  H3  UNL     1      -1.855   1.027  -1.285  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.172   1.178  -1.679  1.00  0.00           H  
HETATM   31  H5  UNL     1      -4.913   0.735  -0.091  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.410  -1.064  -1.627  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.873  -2.395  -1.432  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.338  -3.058   0.138  1.00  0.00           H  
HETATM   35  H9  UNL     1       1.372  -2.851  -1.141  1.00  0.00           H  
HETATM   36  H10 UNL     1      -0.151  -2.550  -2.113  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.720  -0.702  -1.740  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.070  -0.163  -1.791  1.00  0.00           H  
HETATM   39  H13 UNL     1       3.349  -1.930   0.910  1.00  0.00           H  
HETATM   40  H14 UNL     1       5.520  -0.742   0.998  1.00  0.00           H  
HETATM   41  H15 UNL     1       5.649   1.730   0.603  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.576   2.973   0.123  1.00  0.00           H  
HETATM   43  H17 UNL     1       0.617   0.830   1.862  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.421   1.710   1.670  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.653  -0.144   2.010  1.00  0.00           H  
HETATM   46  H20 UNL     1      -0.347  -0.707   2.836  1.00  0.00           H  
HETATM   47  H21 UNL     1      -1.357  -2.084   2.363  1.00  0.00           H  
HETATM   48  H22 UNL     1       0.990  -2.229   1.597  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   21
CONECT    3    4   27   28
CONECT    4    5   23   29
CONECT    5    6
CONECT    6    7   30   31
CONECT    7    8    8   32
CONECT    8    9   24
CONECT    9   10   33   34
CONECT   10   11   12   26
CONECT   12   13   35   36
CONECT   13   14   37   38
CONECT   14   15   22   26
CONECT   15   16   16   20
CONECT   16   17   39
CONECT   17   18   18   40
CONECT   18   19   41
CONECT   19   20   20   42
CONECT   20   21
CONECT   21   22
CONECT   22   23   43
CONECT   23   24   44
CONECT   24   25   45
CONECT   25   26   46   47
CONECT   26   48
END

HMDB0252685
     RDKit          3D
Strychnine N-oxide
 48 54  0  0  0  0  0  0  0  0999 V2000
    1.1406    3.6293   -1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942    2.7689   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799    2.9221   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991    1.6070   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541    1.8599   -0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710    0.8545   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -0.4400   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   -0.9732    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -2.2458   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -2.4727   -0.0350 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.1784   -3.7863    0.3073 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.4346   -2.2655   -1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269   -0.7610   -1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177   -0.5055    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -0.1899    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250   -0.8525    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245   -0.1774    0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099    1.1820    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453    1.8932    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561    1.1735    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516    1.7079    0.0629 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400    0.7425    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823    0.9876    0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431   -0.3098    1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203   -1.1927    1.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640   -1.6738    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    3.6312    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3252    3.3215   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552    1.0274   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722    1.1782   -1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9128    0.7348   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099   -1.0641   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730   -2.3952   -1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -3.0577    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717   -2.8514   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -2.5501   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -0.7018   -1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701   -0.1628   -1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485   -1.9300    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.7418    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487    1.7302    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    2.9726    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173    0.8300    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    1.7098    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525   -0.1438    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467   -0.7066    2.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -2.0835    2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -2.2292    1.5966 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
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21  2  1  0
 23  4  1  0
 24  8  1  0
 26 10  1  0
 22 14  1  0
 26 14  1  0
 20 15  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
M  CHG  2  10   1  11  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂N₂O₃

Average Molecular Weight

350.418

Monoisotopic Molecular Weight

350.163042576

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[O-][N+]12CCC34C1CC1C5C3N(C3=CC=CC=C43)C(=O)CC5OCC=C1C2

InChI Identifier

InChI=1S/C21H22N2O3/c24-18-10-16-19-13-9-17-21(6-7-23(17,25)11-12(13)5-8-26-16)14-3-1-2-4-15(14)22(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2

InChI Key

ADTDBAKUQAKBGZ-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
Delta-lactam
Piperidinone
Piperidine
N-alkylpyrrolidine
Benzenoid
Trialkyl amine oxide
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Lactam
N-oxide
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Trisubstituted n-oxide
Organic oxide
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic zwitterion
Organic oxygen 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	-0.49	ALOGPS
logP	-0.2	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	17.24	ChemAxon
pKa (Strongest Basic)	3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	96.55 m³·mol⁻¹	ChemAxon
Polarizability	36.54 Å³	ChemAxon
Number of Rings	7	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]-	211.7	30932474
DeepCCS	[M+Na]+	186.988	30932474
AllCCS	[M+H]+	183.5	32859911
AllCCS	[M+H-H2O]+	180.6	32859911
AllCCS	[M+NH4]+	186.2	32859911
AllCCS	[M+Na]+	186.9	32859911
AllCCS	[M-H]-	192.6	32859911
AllCCS	[M+Na-2H]-	191.9	32859911
AllCCS	[M+HCOO]-	191.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.3327 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.72 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1811.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	206.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	165.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	87.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	359.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	351.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	148.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	955.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	379.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1312.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	282.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	305.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	287.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	195.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	47.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Strychnine N-oxide	[O-][N+]12CCC34C1CC1C5C3N(C3=CC=CC=C43)C(=O)CC5OCC=C1C2	4572.7	Standard polar	33892256
Strychnine N-oxide	[O-][N+]12CCC34C1CC1C5C3N(C3=CC=CC=C43)C(=O)CC5OCC=C1C2	2947.6	Standard non polar	33892256
Strychnine N-oxide	[O-][N+]12CCC34C1CC1C5C3N(C3=CC=CC=C43)C(=O)CC5OCC=C1C2	3153.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Strychnine N-oxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-0029000000-9c6202ac0a24231f3eef	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Strychnine N-oxide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

547547

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

630532

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 Strychnine N-oxide (HMDB0252685)

MOL for HMDB0252685 (Strychnine N-oxide)

3D MOL for HMDB0252685 (Strychnine N-oxide)

3D SDF for HMDB0252685 (Strychnine N-oxide)

3D-SDF for HMDB0252685 (Strychnine N-oxide)

PDB for HMDB0252685 (Strychnine N-oxide)

3D PDB for HMDB0252685 (Strychnine N-oxide)

SMILES for HMDB0252685 (Strychnine N-oxide)

INCHI for HMDB0252685 (Strychnine N-oxide)

Structure for HMDB0252685 (Strychnine N-oxide)

3D Structure for HMDB0252685 (Strychnine N-oxide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

NMR Spectra