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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:34:08 UTC

Update Date

2021-09-26 22:58:31 UTC

HMDB ID

HMDB0248303

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Amineptine

Description

Amineptine, also known as survector, belongs to the class of organic compounds known as dibenzocycloheptenes. Dibenzocycloheptenes are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring. Based on a literature review a significant number of articles have been published on Amineptine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Amineptine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Amineptine 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

HMDB0248303
     RDKit          3D
Amineptine
 52 54  0  0  0  0  0  0  0  0999 V2000
    7.5462   -1.6082   -0.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2465   -0.5978    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9207    0.5812   -0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2117   -0.6762    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137   -0.8322    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4303    0.3034   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521    0.0879   -0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0467   -0.0141    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -0.2105   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290   -0.3114    0.7396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272   -0.4188    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097   -0.8301    1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591   -0.9296    2.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -1.2913    3.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800   -1.5478    3.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9325   -1.4468    1.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0006   -1.0828    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6757   -1.0731   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074   -0.0946   -1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694    0.9406   -1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257    2.1742   -1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687    3.2824   -1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357    3.1675   -0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    1.9148   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259    0.8480   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3705    1.4296   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3581   -1.5347    1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1998    0.2270    1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566   -1.7791    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449   -0.8011    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    0.3783   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984    1.2836    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968   -0.8451   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600    0.8939   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610   -0.9280    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915    0.8719    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448   -1.2374   -0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    0.4846   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246   -1.0992    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381   -1.2054   -0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -0.7363    2.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788   -1.3659    4.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3209   -1.8328    3.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9419   -1.6493    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7804   -1.0536   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   -2.1110   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198   -0.6048   -2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1404    0.4340   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4969    2.2798   -2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1429    4.2758   -1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231    4.0038   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4633    1.8864    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 11  1  0
 17 12  1  0
 25 20  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
M  END


  Mrv1572004221606212D          

 25 27  0  0  0  0            999 V2000
    4.9229    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084    1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6374    1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406    3.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794   -0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477    3.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841   -0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242    2.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525    2.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005    0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    1.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795    1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194    1.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074    0.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689    2.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122    0.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663    1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505    1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650    2.0904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808    2.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663    0.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 17 14  1  0  0  0  0
 18 10  2  0  0  0  0
 18 15  1  0  0  0  0
 19 11  2  0  0  0  0
 19 17  1  0  0  0  0
 20 12  2  0  0  0  0
 20 18  1  0  0  0  0
 21 13  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 16  1  0  0  0  0
 23 22  1  0  0  0  0
 24 21  2  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248303

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCCCCCNC1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25)

> <INCHI_KEY>
ONNOFKFOZAJDHT-UHFFFAOYSA-N

> <FORMULA>
C22H27NO2

> <MOLECULAR_WEIGHT>
337.463

> <EXACT_MASS>
337.204179113

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.71536855059136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-({tricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}amino)heptanoic acid

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.7434705815414273

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.413066575668882

> <JCHEM_PKA_STRONGEST_BASIC>
9.173827850307374

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
101.21099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amineptine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248303
     RDKit          3D
Amineptine
 52 54  0  0  0  0  0  0  0  0999 V2000
    7.5462   -1.6082   -0.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2465   -0.5978    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9207    0.5812   -0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2117   -0.6762    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137   -0.8322    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4303    0.3034   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521    0.0879   -0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0467   -0.0141    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -0.2105   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290   -0.3114    0.7396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272   -0.4188    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097   -0.8301    1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591   -0.9296    2.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -1.2913    3.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800   -1.5478    3.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9325   -1.4468    1.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0006   -1.0828    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6757   -1.0731   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074   -0.0946   -1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694    0.9406   -1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257    2.1742   -1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687    3.2824   -1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357    3.1675   -0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    1.9148   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259    0.8480   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3705    1.4296   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3581   -1.5347    1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1998    0.2270    1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566   -1.7791    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449   -0.8011    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    0.3783   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984    1.2836    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968   -0.8451   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600    0.8939   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610   -0.9280    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915    0.8719    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448   -1.2374   -0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    0.4846   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246   -1.0992    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381   -1.2054   -0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -0.7363    2.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788   -1.3659    4.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3209   -1.8328    3.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9419   -1.6493    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7804   -1.0536   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   -2.1110   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198   -0.6048   -2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1404    0.4340   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4969    2.2798   -2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1429    4.2758   -1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231    4.0038   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4633    1.8864    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 11  1  0
 17 12  1  0
 25 20  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       9.189   3.902   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.856   3.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.523   3.132   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.009   6.094   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.321  -1.406   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.462   6.548   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.450  -0.359   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.522   3.902   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.352   4.593   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.850  -0.953   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.591   5.501   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.108   1.142   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.857   3.902   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.786   2.112   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.016   0.778   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.188   3.132   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.223   3.546   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.507   0.549   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.249   4.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.636   1.596   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.190   3.132   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.521   3.132   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       3.855   3.902   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      14.524   3.902   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      13.190   1.592   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    8                                                       
CONECT    3    1   13                                                       
CONECT    4    6    9                                                       
CONECT    5    7   10                                                       
CONECT    6    4   11                                                       
CONECT    7    5   12                                                       
CONECT    8    2   16                                                       
CONECT    9    4   17                                                       
CONECT   10    5   18                                                       
CONECT   11    6   19                                                       
CONECT   12    7   20                                                       
CONECT   13    3   21                                                       
CONECT   14   15   17                                                       
CONECT   15   14   18                                                       
CONECT   16    8   23                                                       
CONECT   17    9   14   19                                                  
CONECT   18   10   15   20                                                  
CONECT   19   11   17   22                                                  
CONECT   20   12   18   22                                                  
CONECT   21   13   24   25                                                  
CONECT   22   19   20   23                                                  
CONECT   23   16   22                                                       
CONECT   24   21                                                            
CONECT   25   21                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0248303
HETATM    1  O1  UNL     1       7.546  -1.608  -0.604  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.246  -0.598   0.073  1.00  0.00           C  
HETATM    3  O2  UNL     1       7.921   0.581  -0.186  1.00  0.00           O  
HETATM    4  C2  UNL     1       6.212  -0.676   1.104  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.814  -0.832   0.528  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.430   0.303  -0.352  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.052   0.088  -0.908  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.047  -0.014   0.201  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.640  -0.210  -0.334  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.329  -0.311   0.740  1.00  0.00           N  
HETATM   11  C8  UNL     1      -1.627  -0.419   0.202  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.710  -0.830   1.130  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.359  -0.930   2.430  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.283  -1.291   3.413  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.580  -1.548   3.020  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.932  -1.447   1.705  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.001  -1.083   0.717  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.676  -1.073  -0.606  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.207  -0.095  -1.603  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.269   0.941  -1.200  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.626   2.174  -1.692  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.869   3.282  -1.412  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.736   3.167  -0.628  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.346   1.915  -0.110  1.00  0.00           C  
HETATM   25  C22 UNL     1      -2.126   0.848  -0.415  1.00  0.00           C  
HETATM   26  H1  UNL     1       7.370   1.430  -0.182  1.00  0.00           H  
HETATM   27  H2  UNL     1       6.358  -1.535   1.788  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.200   0.227   1.769  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.657  -1.779   0.003  1.00  0.00           H  
HETATM   30  H5  UNL     1       4.145  -0.801   1.441  1.00  0.00           H  
HETATM   31  H6  UNL     1       5.151   0.378  -1.218  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.398   1.284   0.189  1.00  0.00           H  
HETATM   33  H8  UNL     1       3.097  -0.845  -1.522  1.00  0.00           H  
HETATM   34  H9  UNL     1       2.760   0.894  -1.623  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.261  -0.928   0.830  1.00  0.00           H  
HETATM   36  H11 UNL     1       2.092   0.872   0.832  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.645  -1.237  -0.832  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.366   0.485  -1.125  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.025  -1.099   1.340  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.638  -1.205  -0.613  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.349  -0.736   2.804  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.979  -1.366   4.446  1.00  0.00           H  
HETATM   43  H18 UNL     1      -5.321  -1.833   3.782  1.00  0.00           H  
HETATM   44  H19 UNL     1      -5.942  -1.649   1.414  1.00  0.00           H  
HETATM   45  H20 UNL     1      -5.780  -1.054  -0.433  1.00  0.00           H  
HETATM   46  H21 UNL     1      -4.512  -2.111  -1.044  1.00  0.00           H  
HETATM   47  H22 UNL     1      -3.820  -0.605  -2.524  1.00  0.00           H  
HETATM   48  H23 UNL     1      -5.140   0.434  -1.991  1.00  0.00           H  
HETATM   49  H24 UNL     1      -4.497   2.280  -2.296  1.00  0.00           H  
HETATM   50  H25 UNL     1      -3.143   4.276  -1.801  1.00  0.00           H  
HETATM   51  H26 UNL     1      -1.123   4.004  -0.388  1.00  0.00           H  
HETATM   52  H27 UNL     1      -0.463   1.886   0.506  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   39
CONECT   11   12   25   40
CONECT   12   13   13   17
CONECT   13   14   41
CONECT   14   15   15   42
CONECT   15   16   43
CONECT   16   17   17   44
CONECT   17   18
CONECT   18   19   45   46
CONECT   19   20   47   48
CONECT   20   21   21   25
CONECT   21   22   49
CONECT   22   23   23   50
CONECT   23   24   51
CONECT   24   25   25   52
END

HMDB0248303
     RDKit          3D
Amineptine
 52 54  0  0  0  0  0  0  0  0999 V2000
    7.5462   -1.6082   -0.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2465   -0.5978    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9207    0.5812   -0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2117   -0.6762    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137   -0.8322    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4303    0.3034   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521    0.0879   -0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0467   -0.0141    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -0.2105   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290   -0.3114    0.7396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272   -0.4188    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097   -0.8301    1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591   -0.9296    2.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -1.2913    3.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800   -1.5478    3.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9325   -1.4468    1.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0006   -1.0828    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6757   -1.0731   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074   -0.0946   -1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694    0.9406   -1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257    2.1742   -1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687    3.2824   -1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357    3.1675   -0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    1.9148   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259    0.8480   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3705    1.4296   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3581   -1.5347    1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1998    0.2270    1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566   -1.7791    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449   -0.8011    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    0.3783   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984    1.2836    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968   -0.8451   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600    0.8939   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610   -0.9280    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915    0.8719    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448   -1.2374   -0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    0.4846   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246   -1.0992    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381   -1.2054   -0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -0.7363    2.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788   -1.3659    4.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3209   -1.8328    3.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9419   -1.6493    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7804   -1.0536   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   -2.1110   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198   -0.6048   -2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1404    0.4340   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4969    2.2798   -2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1429    4.2758   -1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231    4.0038   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4633    1.8864    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 11  1  0
 17 12  1  0
 25 20  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Amineptin	ChEBI
Amineptino	ChEBI
Amineptinum	ChEBI
Survector	ChEBI
7-(6,11-Dihydro-5H-dibenzo[1,2-a:1',2'-e][7]annulen-11-ylamino)heptanoate	HMDB
Amineptin sodium salt	HMDB
Amineptin hydrochloride	HMDB
10,11-Dihydrodibenzo(a,D)cyclohept-5-enyl-7-aminoheptanoic acid	HMDB
Amineptine	MeSH

Chemical Formula

C₂₂H₂₇NO₂

Average Molecular Weight

337.463

Monoisotopic Molecular Weight

337.204179113

IUPAC Name

7-({tricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}amino)heptanoic acid

Traditional Name

amineptine

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCCCNC1C2=CC=CC=C2CCC2=CC=CC=C12

InChI Identifier

InChI=1S/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25)

InChI Key

ONNOFKFOZAJDHT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzocycloheptenes. Dibenzocycloheptenes are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Dibenzocycloheptenes

Sub Class

Not Available

Direct Parent

Dibenzocycloheptenes

Alternative Parents

Substituents

Dibenzocycloheptene
Medium-chain fatty acid
Amino fatty acid
Aralkylamine
Fatty acyl
Fatty acid
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Secondary amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

secondary amino compound (CHEBI:32499 )
organic tricyclic compound (CHEBI:32499 )
amino acid (CHEBI:32499 )
carbocyclic fatty acid (CHEBI:32499 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.99	ALOGPS
logP	2.74	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.41	ChemAxon
pKa (Strongest Basic)	9.17	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.33 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	101.21 m³·mol⁻¹	ChemAxon
Polarizability	39.72 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	211.223	30932474
DeepCCS	[M+Na]+	186.788	30932474
AllCCS	[M+H]+	182.8	32859911
AllCCS	[M+H-H2O]+	180.1	32859911
AllCCS	[M+NH4]+	185.2	32859911
AllCCS	[M+Na]+	186.0	32859911
AllCCS	[M-H]-	184.5	32859911
AllCCS	[M+Na-2H]-	184.7	32859911
AllCCS	[M+HCOO]-	185.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Amineptine	OC(=O)CCCCCCNC1C2=CC=CC=C2CCC2=CC=CC=C12	4019.5	Standard polar	33892256
Amineptine	OC(=O)CCCCCCNC1C2=CC=CC=C2CCC2=CC=CC=C12	3071.9	Standard non polar	33892256
Amineptine	OC(=O)CCCCCCNC1C2=CC=CC=C2CCC2=CC=CC=C12	2785.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Amineptine,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCCCN(C1C2=CC=CC=C2CCC2=CC=CC=C21)[Si](C)(C)C	2906.6	Semi standard non polar	33892256
Amineptine,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCCCN(C1C2=CC=CC=C2CCC2=CC=CC=C21)[Si](C)(C)C	2966.3	Standard non polar	33892256
Amineptine,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCCCN(C1C2=CC=CC=C2CCC2=CC=CC=C21)[Si](C)(C)C	3351.4	Standard polar	33892256
Amineptine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCN(C1C2=CC=CC=C2CCC2=CC=CC=C21)[Si](C)(C)C(C)(C)C	3372.7	Semi standard non polar	33892256
Amineptine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCN(C1C2=CC=CC=C2CCC2=CC=CC=C21)[Si](C)(C)C(C)(C)C	3433.8	Standard non polar	33892256
Amineptine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCN(C1C2=CC=CC=C2CCC2=CC=CC=C21)[Si](C)(C)C(C)(C)C	3499.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Amineptine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-2950000000-90ace4938138f7a6effc	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amineptine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amineptine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amineptine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amineptine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amineptine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amineptine 10V, Positive-QTOF	splash10-0079-0229000000-784c686f37f54958d810	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amineptine 20V, Positive-QTOF	splash10-0006-6986000000-2a2c2cc1640522ae79b2	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amineptine 40V, Positive-QTOF	splash10-0006-7900000000-138eef2b903c4d64dcc8	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amineptine 10V, Negative-QTOF	splash10-000i-0029000000-44facacac0c702ab4bec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amineptine 20V, Negative-QTOF	splash10-000l-1169000000-1526f0a29d31f795c957	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amineptine 40V, Negative-QTOF	splash10-0a4i-9540000000-392fb0d8b00b158a7812	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amineptine 10V, Positive-QTOF	splash10-000f-0809000000-829fc7bd97767e7d8b44	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amineptine 20V, Positive-QTOF	splash10-0006-0900000000-52ba4688a0dd1fea37b2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amineptine 40V, Positive-QTOF	splash10-0006-1910000000-1c7feb1b61c42b7d2cb0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amineptine 10V, Negative-QTOF	splash10-000i-0009000000-8413c28ca2b1374741c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amineptine 20V, Negative-QTOF	splash10-000f-1379000000-b5fb918dbad9fd2e7f42	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amineptine 40V, Negative-QTOF	splash10-0006-1950000000-6fbacffde281a017148e	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

32091

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Amineptine

METLIN ID

Not Available

PubChem Compound

34870

PDB ID

Not Available

ChEBI ID

32499

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 Amineptine (HMDB0248303)

MOL for HMDB0248303 (Amineptine)

3D MOL for HMDB0248303 (Amineptine)

3D SDF for HMDB0248303 (Amineptine)

3D-SDF for HMDB0248303 (Amineptine)

PDB for HMDB0248303 (Amineptine)

3D PDB for HMDB0248303 (Amineptine)

SMILES for HMDB0248303 (Amineptine)

INCHI for HMDB0248303 (Amineptine)

Structure for HMDB0248303 (Amineptine)

3D Structure for HMDB0248303 (Amineptine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra