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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:19 UTC

Update Date

2022-03-07 02:52:31 UTC

HMDB ID

HMDB0030357

Secondary Accession Numbers

HMDB30357

Metabolite Identification

Common Name

N-Methylaspidospermatidine

Description

N-Methylaspidospermatidine belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton. Based on a literature review very few articles have been published on N-Methylaspidospermatidine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0030357
     RDKit          3D
N-Methylaspidospermatidine
 45 49  0  0  0  0  0  0  0  0999 V2000
    2.5044    2.3732   -1.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349    2.1170   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150    0.8997   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003   -0.3008   -1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090   -1.1713   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -0.7088    1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -0.2337    1.7856 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014   -1.1796    2.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -0.8409    2.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965   -0.1781    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5959    0.6615    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335    1.8732    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194    2.4459    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413    1.7994   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    0.5777   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759   -0.0326   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456   -1.2617   -0.6668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609   -2.3834   -1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592   -1.2262   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024   -1.0126   -1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    0.6304    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    2.3137   -2.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543    1.6650   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288    3.3939   -2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    3.0016   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521   -0.0492   -2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259   -1.0975   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408   -2.2520   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -1.5862    1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555    0.0671    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -2.2375    2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -1.0508    3.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698   -0.1352    2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437   -1.7861    2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315    2.4379    1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422    3.4110    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8812    2.2791   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807    0.0413   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -3.0156   -1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9159   -3.0427   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277   -2.0262   -2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741   -2.2521    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767   -2.0113   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -0.4699   -2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820    1.5533    1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  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  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 10 21  1  0
 21  3  1  0
 20  4  1  0
 21  7  1  0
 19 10  1  0
 16 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
M  END

  Mrv0541 05061305112D          

 21 25  0  0  0  0            999 V2000
    1.9995   -2.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3411   -2.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -1.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4851   -0.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674   -0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807   -0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   -0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170   -0.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    0.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625   -1.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -1.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587   -0.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410   -1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301   -1.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430   -0.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080   -0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0703   -1.9922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391    0.0823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  2  0  0  0  0
 14 13  1  0  0  0  0
 15  6  2  0  0  0  0
 16  7  2  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  2  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 21 11  1  0  0  0  0
 21 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030357

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C1\C2N3CCC22C(CC1CC3)N(C)C1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2/c1-3-14-13-8-10-21-11-9-19(18(14)21)15-6-4-5-7-16(15)20(2)17(19)12-13/h3-7,13,17-18H,8-12H2,1-2H3/b14-3+

> <INCHI_KEY>
VYHOVEWQRGHTOX-LZWSPWQCSA-N

> <FORMULA>
C19H24N2

> <MOLECULAR_WEIGHT>
280.4073

> <EXACT_MASS>
280.193948778

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.669976299567125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(18E)-18-ethylidene-8-methyl-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-triene

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
3.083896576999999

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.963169809010612

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
88.58079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(18E)-18-ethylidene-8-methyl-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-triene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030357
     RDKit          3D
N-Methylaspidospermatidine
 45 49  0  0  0  0  0  0  0  0999 V2000
    2.5044    2.3732   -1.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349    2.1170   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150    0.8997   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003   -0.3008   -1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090   -1.1713   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -0.7088    1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -0.2337    1.7856 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014   -1.1796    2.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -0.8409    2.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965   -0.1781    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5959    0.6615    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335    1.8732    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194    2.4459    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413    1.7994   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    0.5777   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759   -0.0326   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456   -1.2617   -0.6668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609   -2.3834   -1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592   -1.2262   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024   -1.0126   -1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    0.6304    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    2.3137   -2.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543    1.6650   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288    3.3939   -2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    3.0016   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521   -0.0492   -2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259   -1.0975   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408   -2.2520   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -1.5862    1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555    0.0671    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -2.2375    2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -1.0508    3.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698   -0.1352    2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437   -1.7861    2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315    2.4379    1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422    3.4110    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8812    2.2791   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807    0.0413   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -3.0156   -1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9159   -3.0427   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277   -2.0262   -2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741   -2.2521    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767   -2.0113   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -0.4699   -2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820    1.5533    1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  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  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 10 21  1  0
 21  3  1  0
 20  4  1  0
 21  7  1  0
 19 10  1  0
 16 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.732  -4.739   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.237  -5.217   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.463  -2.999   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.372  -0.093   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.086  -1.415   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.871  -0.050   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.298  -2.694   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.347  -1.802   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.847   0.136   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.778  -0.241   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.603   1.054   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.887  -3.827   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.423  -3.059   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.145  -2.203   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.083  -1.329   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.797  -2.651   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.350  -3.071   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.067  -1.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.495  -1.459   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       5.731  -3.719   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       2.313   0.154   0.000  0.00  0.00           N+0
CONECT    1    3                                                            
CONECT    2   20                                                            
CONECT    3    1   14                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4   15                                                       
CONECT    7    5   16                                                       
CONECT    8   10   13                                                       
CONECT    9   11   19                                                       
CONECT   10    8   21                                                       
CONECT   11    9   21                                                       
CONECT   12   13   17                                                       
CONECT   13    8   12   14                                                  
CONECT   14    3   13   18                                                  
CONECT   15    6   16   19                                                  
CONECT   16    7   15   20                                                  
CONECT   17   12   19   20                                                  
CONECT   18   14   19   21                                                  
CONECT   19    9   15   17   18                                             
CONECT   20    2   16   17                                                  
CONECT   21   10   11   18                                                  
MASTER        0    0    0    0    0    0    0    0   21    0   50    0
END

COMPND    HMDB0030357
HETATM    1  C1  UNL     1       2.504   2.373  -1.991  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.835   2.117  -0.690  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.515   0.900  -0.294  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.800  -0.301  -1.118  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.709  -1.171  -0.269  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.849  -0.709   1.135  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.689  -0.234   1.786  1.00  0.00           N  
HETATM    8  C7  UNL     1       0.901  -1.180   2.484  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.561  -0.841   2.169  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.397  -0.178   0.816  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.596   0.662   0.566  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.934   1.873   1.073  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.119   2.446   0.672  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.941   1.799  -0.224  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.563   0.578  -0.712  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.376  -0.033  -0.333  1.00  0.00           C  
HETATM   17  N2  UNL     1      -1.746  -1.262  -0.667  1.00  0.00           N  
HETATM   18  C16 UNL     1      -2.361  -2.383  -1.344  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.359  -1.226  -0.218  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.502  -1.013  -1.398  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.847   0.630   1.002  1.00  0.00           C  
HETATM   22  H1  UNL     1       1.787   2.314  -2.846  1.00  0.00           H  
HETATM   23  H2  UNL     1       3.354   1.665  -2.119  1.00  0.00           H  
HETATM   24  H3  UNL     1       2.929   3.394  -2.025  1.00  0.00           H  
HETATM   25  H4  UNL     1       1.616   3.002  -0.066  1.00  0.00           H  
HETATM   26  H5  UNL     1       2.252  -0.049  -2.099  1.00  0.00           H  
HETATM   27  H6  UNL     1       3.726  -1.098  -0.751  1.00  0.00           H  
HETATM   28  H7  UNL     1       2.441  -2.252  -0.347  1.00  0.00           H  
HETATM   29  H8  UNL     1       3.237  -1.586   1.732  1.00  0.00           H  
HETATM   30  H9  UNL     1       3.656   0.067   1.258  1.00  0.00           H  
HETATM   31  H10 UNL     1       1.127  -2.238   2.286  1.00  0.00           H  
HETATM   32  H11 UNL     1       0.981  -1.051   3.602  1.00  0.00           H  
HETATM   33  H12 UNL     1      -0.970  -0.135   2.914  1.00  0.00           H  
HETATM   34  H13 UNL     1      -1.144  -1.786   2.096  1.00  0.00           H  
HETATM   35  H14 UNL     1      -1.332   2.438   1.784  1.00  0.00           H  
HETATM   36  H15 UNL     1      -3.442   3.411   1.042  1.00  0.00           H  
HETATM   37  H16 UNL     1      -4.881   2.279  -0.527  1.00  0.00           H  
HETATM   38  H17 UNL     1      -4.181   0.041  -1.416  1.00  0.00           H  
HETATM   39  H18 UNL     1      -1.584  -3.016  -1.865  1.00  0.00           H  
HETATM   40  H19 UNL     1      -2.916  -3.043  -0.649  1.00  0.00           H  
HETATM   41  H20 UNL     1      -3.028  -2.026  -2.153  1.00  0.00           H  
HETATM   42  H21 UNL     1      -0.174  -2.252   0.219  1.00  0.00           H  
HETATM   43  H22 UNL     1       0.777  -2.011  -1.828  1.00  0.00           H  
HETATM   44  H23 UNL     1      -0.012  -0.470  -2.231  1.00  0.00           H  
HETATM   45  H24 UNL     1       0.582   1.553   1.545  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    3   25
CONECT    3    4   21
CONECT    4    5   20   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   21
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   19   21
CONECT   11   12   12   16
CONECT   12   13   35
CONECT   13   14   14   36
CONECT   14   15   37
CONECT   15   16   16   38
CONECT   16   17
CONECT   17   18   19
CONECT   18   39   40   41
CONECT   19   20   42
CONECT   20   43   44
CONECT   21   45
END

HMDB0030357
     RDKit          3D
N-Methylaspidospermatidine
 45 49  0  0  0  0  0  0  0  0999 V2000
    2.5044    2.3732   -1.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349    2.1170   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150    0.8997   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003   -0.3008   -1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090   -1.1713   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -0.7088    1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -0.2337    1.7856 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014   -1.1796    2.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -0.8409    2.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965   -0.1781    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5959    0.6615    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335    1.8732    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194    2.4459    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413    1.7994   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    0.5777   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759   -0.0326   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456   -1.2617   -0.6668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609   -2.3834   -1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592   -1.2262   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024   -1.0126   -1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    0.6304    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    2.3137   -2.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543    1.6650   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288    3.3939   -2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    3.0016   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521   -0.0492   -2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259   -1.0975   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408   -2.2520   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -1.5862    1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555    0.0671    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -2.2375    2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -1.0508    3.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698   -0.1352    2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437   -1.7861    2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315    2.4379    1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422    3.4110    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8812    2.2791   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807    0.0413   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -3.0156   -1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9159   -3.0427   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277   -2.0262   -2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741   -2.2521    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767   -2.0113   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -0.4699   -2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820    1.5533    1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  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  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 10 21  1  0
 21  3  1  0
 20  4  1  0
 21  7  1  0
 19 10  1  0
 16 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
14,19-Didehydro-1-methyl-(14E)-condyfolan	HMDB

Chemical Formula

C₁₉H₂₄N₂

Average Molecular Weight

280.4073

Monoisotopic Molecular Weight

280.193948778

IUPAC Name

(18E)-18-ethylidene-8-methyl-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-triene

Traditional Name

(18E)-18-ethylidene-8-methyl-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-triene

CAS Registry Number

Not Available

SMILES

C\C=C1\C2N3CCC22C(CC1CC3)N(C)C1=CC=CC=C21

InChI Identifier

InChI=1S/C19H24N2/c1-3-14-13-8-10-21-11-9-19(18(14)21)15-6-4-5-7-16(15)20(2)17(19)12-13/h3-7,13,17-18H,8-12H2,1-2H3/b14-3+

InChI Key

VYHOVEWQRGHTOX-LZWSPWQCSA-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

Aspidosperma alkaloid
Stemmadenine-skeleton
Carbazole
Indole or derivatives
Indolizidine
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Aralkylamine
N-alkylpyrrolidine
Piperidine
Benzenoid
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Azacycle
Amine
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030357)
Cell membrane (HMDB: HMDB0030357)

Source

Endogenous

Endogenous (HMDB: HMDB0030357)

Exogenous

Food

Food (HMDB: HMDB0030357)

Exogenous (HMDB: HMDB0030357)

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
Water Solubility	0.49 g/L	ALOGPS
logP	4.39	ALOGPS
logP	3.08	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	9.96	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	6.48 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	88.58 m³·mol⁻¹	ChemAxon
Polarizability	32.67 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	168.507	31661259
DarkChem	[M-H]-	162.927	31661259
DeepCCS	[M-2H]-	202.467	30932474
DeepCCS	[M+Na]+	178.031	30932474
AllCCS	[M+H]+	169.2	32859911
AllCCS	[M+H-H2O]+	165.7	32859911
AllCCS	[M+NH4]+	172.4	32859911
AllCCS	[M+Na]+	173.3	32859911
AllCCS	[M-H]-	180.4	32859911
AllCCS	[M+Na-2H]-	179.9	32859911
AllCCS	[M+HCOO]-	179.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Methylaspidospermatidine	C\C=C1\C2N3CCC22C(CC1CC3)N(C)C1=CC=CC=C21	3236.2	Standard polar	33892256
N-Methylaspidospermatidine	C\C=C1\C2N3CCC22C(CC1CC3)N(C)C1=CC=CC=C21	2316.9	Standard non polar	33892256
N-Methylaspidospermatidine	C\C=C1\C2N3CCC22C(CC1CC3)N(C)C1=CC=CC=C21	2275.1	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 - N-Methylaspidospermatidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0090000000-95f5fffde7b997c6c5ca	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methylaspidospermatidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methylaspidospermatidine 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 - N-Methylaspidospermatidine 10V, Positive-QTOF	splash10-001i-0090000000-b0434c3e4c1a7c222834	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylaspidospermatidine 20V, Positive-QTOF	splash10-001i-0090000000-137cd5e8a460927f8674	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylaspidospermatidine 40V, Positive-QTOF	splash10-0aor-1790000000-434a36377d9c4d8fc2cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylaspidospermatidine 10V, Negative-QTOF	splash10-004i-0090000000-b7e0722a0aee062a8fed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylaspidospermatidine 20V, Negative-QTOF	splash10-004i-0090000000-d9ce19d500bf0438ed36	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylaspidospermatidine 40V, Negative-QTOF	splash10-03di-0090000000-496549949449878ae554	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylaspidospermatidine 10V, Negative-QTOF	splash10-004i-0090000000-fa0545de4a4dc60fd062	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylaspidospermatidine 20V, Negative-QTOF	splash10-004i-0090000000-fa0545de4a4dc60fd062	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylaspidospermatidine 40V, Negative-QTOF	splash10-004i-0390000000-71f1a559c3ff9ed28cec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylaspidospermatidine 10V, Positive-QTOF	splash10-001i-0090000000-633af5025278f639cee6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylaspidospermatidine 20V, Positive-QTOF	splash10-001i-0090000000-dd0e47ae3feb7221afc2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylaspidospermatidine 40V, Positive-QTOF	splash10-0059-0090000000-6a9e001e7f5f929cf4cd	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB002203

KNApSAcK ID

Not Available

Chemspider ID

35013182

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751005

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for N-Methylaspidospermatidine (HMDB0030357)

MOL for HMDB0030357 (N-Methylaspidospermatidine)

3D MOL for HMDB0030357 (N-Methylaspidospermatidine)

3D SDF for HMDB0030357 (N-Methylaspidospermatidine)

3D-SDF for HMDB0030357 (N-Methylaspidospermatidine)

PDB for HMDB0030357 (N-Methylaspidospermatidine)

3D PDB for HMDB0030357 (N-Methylaspidospermatidine)

SMILES for HMDB0030357 (N-Methylaspidospermatidine)

INCHI for HMDB0030357 (N-Methylaspidospermatidine)

Structure for HMDB0030357 (N-Methylaspidospermatidine)

3D Structure for HMDB0030357 (N-Methylaspidospermatidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra