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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:00:24 UTC

Update Date

2021-09-26 22:58:56 UTC

HMDB ID

HMDB0248580

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Argentine

Description

11-{6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-diene-11-carbonyl}-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-6-one belongs to the class of organic compounds known as cytisine and derivatives. These are lupin alkaloids with a structure based on the cytisine skeleton, which is a tetracyclic ketone containing fused pyridine and piperidine rings that form pyrido[1,2a][1,5]diazocin-8-one. 11-{6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-diene-11-carbonyl}-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-6-one is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Argentine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Argentine 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

  Mrv1533004231520172D          

 30 35  0  0  0  0            999 V2000
    5.8995    0.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229    1.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3325    1.7463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0794    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8553    1.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298    2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4026    3.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522    2.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1785    3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1086    4.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7855    4.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5324    4.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6023    3.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3492    3.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9254    3.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2057    2.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367    1.4403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    2.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360    2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828    0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049    0.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521    1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2752    0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283    1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584    1.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353    2.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0654    3.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822    2.0935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140    2.7242    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  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 19 30  1  0  0  0  0
M  END

HMDB0248580
     RDKit          3D
Argentine
 56 61  0  0  0  0  0  0  0  0999 V2000
   -0.1061   -1.6530   -1.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -0.8574   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -0.7301    0.0850 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    0.1109    1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    0.2512    1.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068   -1.1609    1.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176   -1.6480    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623   -1.4906   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453   -0.8527   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114   -1.4154   -1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8655   -0.6289   -1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195    0.7357   -1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240    1.2652   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6582    2.5158   -0.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7096    0.4765   -0.2313 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959    1.0840    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327   -0.2985   -0.1030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131    0.5834    1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140    0.6680    1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089   -0.7379    1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6209   -1.0064   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066   -0.6160   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7905   -0.1127   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9220   -0.5472   -1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9742    0.3384   -1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8784    1.6611   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7219    2.0527   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6212    3.2641   -0.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7108    1.1757   -0.1442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    1.6578    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4340    2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970    1.1252    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    0.7081    2.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934   -1.2651    2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305   -1.8129    2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842   -2.7264    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -1.0924   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801   -2.4994   -0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8759   -2.4790   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7224   -1.0462   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6262    1.3882   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    1.4308   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302    2.0566    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289    1.6301    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315    0.3073    1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970    0.9659    2.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254   -1.4314    1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430   -0.9368    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -2.0772   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086   -1.5061   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    0.1826   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9761   -1.5747   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8628    0.0135   -1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6907    2.3573   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353    2.0743   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070    2.5568    1.1362 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  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
  8  3  1  0
 15  9  1  0
 22 17  1  0
 29 23  1  0
 16  5  1  0
 30 19  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 30 55  1  0
 30 56  1  0
M  END

  Mrv1533004231520172D          

 30 35  0  0  0  0            999 V2000
    5.8995    0.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229    1.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3325    1.7463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0794    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8553    1.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298    2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4026    3.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522    2.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1785    3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1086    4.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7855    4.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5324    4.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6023    3.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3492    3.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9254    3.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2057    2.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367    1.4403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    2.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360    2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828    0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049    0.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521    1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2752    0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283    1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584    1.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353    2.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0654    3.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822    2.0935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140    2.7242    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  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248580

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(N1CC2CC(C1)C1=CC=CC(=O)N1C2)N1CC2CC(C1)C1=CC=CC(=O)N1C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N4O3/c28-21-5-1-3-19-17-7-15(11-26(19)21)9-24(13-17)23(30)25-10-16-8-18(14-25)20-4-2-6-22(29)27(20)12-16/h1-6,15-18H,7-14H2

> <INCHI_KEY>
AILDTIZEPVHXBF-UHFFFAOYSA-N

> <FORMULA>
C23H26N4O3

> <MOLECULAR_WEIGHT>
406.486

> <EXACT_MASS>
406.200490713

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.43545232420128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-{6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-diene-11-carbonyl}-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-6-one

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
-0.6430798696666667

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.7429564973731704

> <JCHEM_POLAR_SURFACE_AREA>
64.17

> <JCHEM_REFRACTIVITY>
117.19919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
argentine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248580
     RDKit          3D
Argentine
 56 61  0  0  0  0  0  0  0  0999 V2000
   -0.1061   -1.6530   -1.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -0.8574   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -0.7301    0.0850 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    0.1109    1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    0.2512    1.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068   -1.1609    1.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176   -1.6480    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623   -1.4906   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453   -0.8527   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114   -1.4154   -1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8655   -0.6289   -1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195    0.7357   -1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240    1.2652   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6582    2.5158   -0.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7096    0.4765   -0.2313 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959    1.0840    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327   -0.2985   -0.1030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131    0.5834    1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140    0.6680    1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089   -0.7379    1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6209   -1.0064   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066   -0.6160   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7905   -0.1127   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9220   -0.5472   -1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9742    0.3384   -1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8784    1.6611   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7219    2.0527   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6212    3.2641   -0.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7108    1.1757   -0.1442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    1.6578    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4340    2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970    1.1252    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    0.7081    2.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934   -1.2651    2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305   -1.8129    2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842   -2.7264    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -1.0924   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801   -2.4994   -0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8759   -2.4790   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7224   -1.0462   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6262    1.3882   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    1.4308   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302    2.0566    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289    1.6301    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315    0.3073    1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970    0.9659    2.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254   -1.4314    1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430   -0.9368    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -2.0772   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086   -1.5061   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    0.1826   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9761   -1.5747   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8628    0.0135   -1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6907    2.3573   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353    2.0743   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070    2.5568    1.1362 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  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
  8  3  1  0
 15  9  1  0
 22 17  1  0
 29 23  1  0
 16  5  1  0
 30 19  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 30 55  1  0
 30 56  1  0
M  END

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  O   UNK     0      11.012   0.718   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.683   2.222   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      11.821   3.260   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      13.215   2.606   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.663   3.129   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.936   4.277   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.952   6.102   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.297   4.708   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.400   6.626   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.269   8.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.533   9.040   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.927   8.386   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.058   6.852   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      17.452   6.198   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      14.794   5.971   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      15.317   4.523   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       9.215   2.689   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       9.085   4.223   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.907   5.216   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.777   3.146   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.688   1.381   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.222   1.511   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.511   2.373   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.247   1.493   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.853   2.147   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.722   3.682   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.986   4.562   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.855   6.096   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0       5.380   3.908   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       6.373   5.085   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    9   16                                                  
CONECT   16   15    5                                                       
CONECT   17    2   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   30                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   17                                                       
CONECT   23   21   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   23   30                                                  
CONECT   30   29   19                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   70    0
END

COMPND    HMDB0248580
HETATM    1  O1  UNL     1      -0.106  -1.653  -1.514  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.020  -0.857  -0.464  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.289  -0.730   0.085  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.502   0.111   1.227  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.028   0.251   1.498  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.507  -1.161   1.604  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.618  -1.648   0.144  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.362  -1.491  -0.587  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.745  -0.853  -0.392  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.811  -1.415  -1.026  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.866  -0.629  -1.509  1.00  0.00           C  
HETATM   12  C10 UNL     1       6.819   0.736  -1.339  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.724   1.265  -0.693  1.00  0.00           C  
HETATM   14  O2  UNL     1       5.658   2.516  -0.524  1.00  0.00           O  
HETATM   15  N2  UNL     1       4.710   0.476  -0.231  1.00  0.00           N  
HETATM   16  C12 UNL     1       3.596   1.084   0.420  1.00  0.00           C  
HETATM   17  N3  UNL     1      -1.233  -0.298  -0.103  1.00  0.00           N  
HETATM   18  C13 UNL     1      -1.413   0.583   1.011  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.914   0.668   1.419  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.409  -0.738   1.328  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.621  -1.006  -0.175  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.407  -0.616  -0.936  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.791  -0.113  -0.505  1.00  0.00           C  
HETATM   24  C19 UNL     1      -5.922  -0.547  -1.146  1.00  0.00           C  
HETATM   25  C20 UNL     1      -6.974   0.338  -1.417  1.00  0.00           C  
HETATM   26  C21 UNL     1      -6.878   1.661  -1.039  1.00  0.00           C  
HETATM   27  C22 UNL     1      -5.722   2.053  -0.398  1.00  0.00           C  
HETATM   28  O3  UNL     1      -5.621   3.264  -0.046  1.00  0.00           O  
HETATM   29  N4  UNL     1      -4.711   1.176  -0.144  1.00  0.00           N  
HETATM   30  C23 UNL     1      -3.546   1.658   0.518  1.00  0.00           C  
HETATM   31  H1  UNL     1       1.180  -0.434   2.168  1.00  0.00           H  
HETATM   32  H2  UNL     1       1.097   1.125   1.147  1.00  0.00           H  
HETATM   33  H3  UNL     1       3.117   0.708   2.508  1.00  0.00           H  
HETATM   34  H4  UNL     1       4.493  -1.265   2.079  1.00  0.00           H  
HETATM   35  H5  UNL     1       2.731  -1.813   2.059  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.884  -2.726   0.239  1.00  0.00           H  
HETATM   37  H7  UNL     1       2.483  -1.092  -1.639  1.00  0.00           H  
HETATM   38  H8  UNL     1       1.880  -2.499  -0.774  1.00  0.00           H  
HETATM   39  H9  UNL     1       5.876  -2.479  -1.174  1.00  0.00           H  
HETATM   40  H10 UNL     1       7.722  -1.046  -2.015  1.00  0.00           H  
HETATM   41  H11 UNL     1       7.626   1.388  -1.703  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.836   1.431  -0.328  1.00  0.00           H  
HETATM   43  H13 UNL     1       3.930   2.057   0.898  1.00  0.00           H  
HETATM   44  H14 UNL     1      -1.129   1.630   0.724  1.00  0.00           H  
HETATM   45  H15 UNL     1      -0.932   0.307   1.943  1.00  0.00           H  
HETATM   46  H16 UNL     1      -2.997   0.966   2.496  1.00  0.00           H  
HETATM   47  H17 UNL     1      -2.625  -1.431   1.698  1.00  0.00           H  
HETATM   48  H18 UNL     1      -4.343  -0.937   1.864  1.00  0.00           H  
HETATM   49  H19 UNL     1      -3.898  -2.077  -0.251  1.00  0.00           H  
HETATM   50  H20 UNL     1      -2.109  -1.506  -1.543  1.00  0.00           H  
HETATM   51  H21 UNL     1      -2.598   0.183  -1.684  1.00  0.00           H  
HETATM   52  H22 UNL     1      -5.976  -1.575  -1.430  1.00  0.00           H  
HETATM   53  H23 UNL     1      -7.863   0.014  -1.915  1.00  0.00           H  
HETATM   54  H24 UNL     1      -7.691   2.357  -1.245  1.00  0.00           H  
HETATM   55  H25 UNL     1      -2.835   2.074  -0.253  1.00  0.00           H  
HETATM   56  H26 UNL     1      -3.807   2.557   1.136  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   17
CONECT    3    4    8
CONECT    4    5   31   32
CONECT    5    6   16   33
CONECT    6    7   34   35
CONECT    7    8    9   36
CONECT    8   37   38
CONECT    9   10   10   15
CONECT   10   11   39
CONECT   11   12   12   40
CONECT   12   13   41
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   42   43
CONECT   17   18   22
CONECT   18   19   44   45
CONECT   19   20   30   46
CONECT   20   21   47   48
CONECT   21   22   23   49
CONECT   22   50   51
CONECT   23   24   24   29
CONECT   24   25   52
CONECT   25   26   26   53
CONECT   26   27   54
CONECT   27   28   28   29
CONECT   29   30
CONECT   30   55   56
END

HMDB0248580
     RDKit          3D
Argentine
 56 61  0  0  0  0  0  0  0  0999 V2000
   -0.1061   -1.6530   -1.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -0.8574   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -0.7301    0.0850 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    0.1109    1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    0.2512    1.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068   -1.1609    1.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176   -1.6480    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623   -1.4906   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453   -0.8527   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114   -1.4154   -1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8655   -0.6289   -1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195    0.7357   -1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240    1.2652   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6582    2.5158   -0.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7096    0.4765   -0.2313 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959    1.0840    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327   -0.2985   -0.1030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131    0.5834    1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140    0.6680    1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089   -0.7379    1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6209   -1.0064   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066   -0.6160   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7905   -0.1127   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9220   -0.5472   -1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9742    0.3384   -1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8784    1.6611   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7219    2.0527   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6212    3.2641   -0.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7108    1.1757   -0.1442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    1.6578    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4340    2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970    1.1252    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    0.7081    2.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934   -1.2651    2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305   -1.8129    2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842   -2.7264    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -1.0924   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801   -2.4994   -0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8759   -2.4790   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7224   -1.0462   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6262    1.3882   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    1.4308   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302    2.0566    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289    1.6301    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315    0.3073    1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970    0.9659    2.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254   -1.4314    1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430   -0.9368    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -2.0772   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086   -1.5061   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    0.1826   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9761   -1.5747   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8628    0.0135   -1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6907    2.3573   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353    2.0743   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070    2.5568    1.1362 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  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
  8  3  1  0
 15  9  1  0
 22 17  1  0
 29 23  1  0
 16  5  1  0
 30 19  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 30 55  1  0
 30 56  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₆N₄O₃

Average Molecular Weight

406.486

Monoisotopic Molecular Weight

406.200490713

IUPAC Name

11-{6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-diene-11-carbonyl}-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-6-one

Traditional Name

argentine

CAS Registry Number

Not Available

SMILES

O=C(N1CC2CC(C1)C1=CC=CC(=O)N1C2)N1CC2CC(C1)C1=CC=CC(=O)N1C2

InChI Identifier

InChI=1S/C23H26N4O3/c28-21-5-1-3-19-17-7-15(11-26(19)21)9-24(13-17)23(30)25-10-16-8-18(14-25)20-4-2-6-22(29)27(20)12-16/h1-6,15-18H,7-14H2

InChI Key

AILDTIZEPVHXBF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cytisine and derivatives. These are lupin alkaloids with a structure based on the cytisine skeleton, which is a tetracyclic ketone containing fused pyridine and piperidine rings that form pyrido[1,2a][1,5]diazocin-8-one.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Lupin alkaloids

Sub Class

Cytisine and derivatives

Direct Parent

Cytisine and derivatives

Alternative Parents

Substituents

Cytisine
1-piperidinecarboxamide
Piperidinecarboxamide
Pyridinone
Piperidine
Pyridine
Heteroaromatic compound
Urea
Carbonic acid derivative
Lactam
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

alkaloid (CHEBI:2819 )
Quinolizidine alkaloids (C10753 )

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	1.99	ALOGPS
logP	-0.64	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Basic)	0.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	64.17 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	117.2 m³·mol⁻¹	ChemAxon
Polarizability	41.44 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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+H]+	189.267	30932474
DeepCCS	[M-H]-	186.909	30932474
DeepCCS	[M-2H]-	221.026	30932474
DeepCCS	[M+Na]+	196.253	30932474
AllCCS	[M+H]+	193.8	32859911
AllCCS	[M+H-H2O]+	191.6	32859911
AllCCS	[M+NH4]+	195.9	32859911
AllCCS	[M+Na]+	196.4	32859911
AllCCS	[M-H]-	190.5	32859911
AllCCS	[M+Na-2H]-	190.5	32859911
AllCCS	[M+HCOO]-	190.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Argentine	O=C(N1CC2CC(C1)C1=CC=CC(=O)N1C2)N1CC2CC(C1)C1=CC=CC(=O)N1C2	4944.3	Standard polar	33892256
Argentine	O=C(N1CC2CC(C1)C1=CC=CC(=O)N1C2)N1CC2CC(C1)C1=CC=CC(=O)N1C2	4014.2	Standard non polar	33892256
Argentine	O=C(N1CC2CC(C1)C1=CC=CC(=O)N1C2)N1CC2CC(C1)C1=CC=CC(=O)N1C2	4058.8	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 - Argentine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-2910000000-c802002e939d6cd5addb	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Argentine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argentine 10V, Positive-QTOF	splash10-0a4i-0000900000-3b670724b736defb754c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argentine 20V, Positive-QTOF	splash10-0a4i-0011900000-151ad6944f1902a1bed0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argentine 40V, Positive-QTOF	splash10-01tl-0911000000-700da99e7c542a5259de	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argentine 10V, Negative-QTOF	splash10-0a4i-0000900000-6a661333243a244c65af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argentine 20V, Negative-QTOF	splash10-0a4i-0102900000-1b994687fa486a3664bf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argentine 40V, Negative-QTOF	splash10-000f-3398200000-d657192a9ba7a511135a	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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	¹H NMR Spectrum (1D, 1000 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	¹³C NMR Spectrum (1D, 200 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	¹H 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	¹H NMR Spectrum (1D, 500 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, 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	¹H NMR Spectrum (1D, 800 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, 900 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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Argentine (HMDB0248580)

MOL for HMDB0248580 (Argentine)

3D MOL for HMDB0248580 (Argentine)

3D SDF for HMDB0248580 (Argentine)

3D-SDF for HMDB0248580 (Argentine)

PDB for HMDB0248580 (Argentine)

3D PDB for HMDB0248580 (Argentine)

SMILES for HMDB0248580 (Argentine)

INCHI for HMDB0248580 (Argentine)

Structure for HMDB0248580 (Argentine)

3D Structure for HMDB0248580 (Argentine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra