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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-11-21 17:43:43 UTC

Update Date

2022-03-07 03:18:14 UTC

HMDB ID

HMDB0240246

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Deptropine

Description

Deptropine, also known as brontina or dibenzheptropine, 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. In humans, deptropine is involved in the deptropine h1-antihistamine action pathway. Deptropine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Deptropine.

Structure

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

 
  Mrv1652309251705502D          

 25 29  0  0  0  0            999 V2000
   33.8083  -17.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5537  -17.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2989  -17.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5060  -18.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6427  -18.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091  -18.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1810  -18.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1873  -16.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4005  -17.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2763  -17.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8973  -18.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3342  -18.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9138  -17.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7067  -17.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9201  -16.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5537  -16.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8083  -15.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5309  -15.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7380  -14.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1934  -15.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4005  -14.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6966  -14.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.2286  -15.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1044  -14.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2411  -13.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  2  3  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  2  0  0  0  0
  4 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  3 15  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 17  1  0  0  0  0
 21 22  1  0  0  0  0
 24 17  1  0  0  0  0
 22 25  1  0  0  0  0
M  END

HMDB0240246
     RDKit          3D
Deptropine
 52 56  0  0  0  0  0  0  0  0999 V2000
    4.2434   -2.1734    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808   -0.7586   -0.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -0.1925   -1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197    1.3033   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808    1.3238    0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318   -0.1550    1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889   -0.6079    1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227   -0.0737    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -0.4753    0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172    0.5352   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    0.4429   -1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099    1.0967   -2.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172    1.1632   -3.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409    0.5648   -3.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6325   -0.0891   -2.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0045   -0.1482   -1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8605   -0.8977   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068   -1.5252    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -0.4307    1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523   -0.3972    2.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238    0.5684    3.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267    1.4687    3.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    1.4342    2.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7083    0.4732    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243   -0.6089   -1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479   -2.6000    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351   -2.4680    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163   -2.6793   -0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502   -0.3221   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661    1.7412   -1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908    1.8559   -1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052    1.9148    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    1.6977    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057   -0.3216    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508   -0.2493    2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375   -1.7015    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409    1.0372    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    1.5538   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499    1.5604   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462    1.6746   -4.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549    0.5938   -4.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964   -0.5645   -2.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7429   -0.3079   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171   -1.7388   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413   -2.1491    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752   -2.1992    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1466   -1.0983    2.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211    0.6278    4.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    2.2246    4.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823    2.1382    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253   -0.3305   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158   -1.7311   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  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
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  8 25  1  0
  6  2  1  0
 24 10  1  0
 25  3  1  0
 16 11  1  0
 24 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 25 51  1  0
 25 52  1  0
M  END

 
  Mrv1652309251705502D          

 25 29  0  0  0  0            999 V2000
   33.8083  -17.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5537  -17.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2989  -17.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5060  -18.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6427  -18.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091  -18.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1810  -18.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1873  -16.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4005  -17.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2763  -17.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8973  -18.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3342  -18.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9138  -17.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7067  -17.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9201  -16.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5537  -16.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8083  -15.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5309  -15.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7380  -14.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1934  -15.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4005  -14.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6966  -14.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.2286  -15.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1044  -14.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2411  -13.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  2  3  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  2  0  0  0  0
  4 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  3 15  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 17  1  0  0  0  0
 21 22  1  0  0  0  0
 24 17  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240246

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C2CCC1CC(C2)OC1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H27NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-9,18-20,23H,10-15H2,1H3

> <INCHI_KEY>
ZWPODSUQWXAZNC-UHFFFAOYSA-N

> <FORMULA>
C23H27NO

> <MOLECULAR_WEIGHT>
333.475

> <EXACT_MASS>
333.209264493

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.944212721326494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-methyl-3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octane

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
4.7485173493333335

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.551653468913269

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
102.52059999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-methyl-3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0240246
     RDKit          3D
Deptropine
 52 56  0  0  0  0  0  0  0  0999 V2000
    4.2434   -2.1734    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808   -0.7586   -0.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -0.1925   -1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197    1.3033   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808    1.3238    0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318   -0.1550    1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889   -0.6079    1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227   -0.0737    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -0.4753    0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172    0.5352   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    0.4429   -1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099    1.0967   -2.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172    1.1632   -3.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409    0.5648   -3.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6325   -0.0891   -2.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0045   -0.1482   -1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8605   -0.8977   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068   -1.5252    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -0.4307    1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523   -0.3972    2.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238    0.5684    3.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267    1.4687    3.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    1.4342    2.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7083    0.4732    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243   -0.6089   -1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479   -2.6000    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351   -2.4680    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163   -2.6793   -0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502   -0.3221   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661    1.7412   -1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908    1.8559   -1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052    1.9148    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    1.6977    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057   -0.3216    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508   -0.2493    2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375   -1.7015    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409    1.0372    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    1.5538   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499    1.5604   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462    1.6746   -4.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549    0.5938   -4.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964   -0.5645   -2.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7429   -0.3079   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171   -1.7388   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413   -2.1491    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752   -2.1992    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1466   -1.0983    2.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211    0.6278    4.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    2.2246    4.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823    2.1382    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253   -0.3305   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158   -1.7311   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  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
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  8 25  1  0
  6  2  1  0
 24 10  1  0
 25  3  1  0
 16 11  1  0
 24 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 25 51  1  0
 25 52  1  0
M  END

HEADER    PROTEIN                                 25-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-SEP-17         0                                  
HETATM    1  C   UNK     0      63.109 -32.545   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      64.500 -31.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      65.891 -32.468   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      66.278 -34.014   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      62.800 -34.091   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      65.350 -35.251   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      63.804 -35.251   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      61.950 -31.541   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      60.481 -32.004   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      60.249 -33.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      61.408 -34.555   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      67.824 -34.401   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      68.906 -33.318   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      68.519 -31.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      67.051 -31.386   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      64.500 -30.304   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      63.109 -29.531   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      58.858 -29.222   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      59.244 -27.985   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      60.094 -28.913   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      60.481 -27.676   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      59.167 -26.285   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      62.027 -28.913   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      61.795 -27.676   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      58.317 -25.048   0.000  0.00  0.00           C+0
CONECT    1    5    2    8                                                  
CONECT    2    3    1   16                                                  
CONECT    3    4    2   15                                                  
CONECT    4    3    6   12                                                  
CONECT    5    1    7   11                                                  
CONECT    6    4    7                                                       
CONECT    7    5    6                                                       
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    5                                                       
CONECT   12    4   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    3                                                       
CONECT   16    2   17                                                       
CONECT   17   16   23   24                                                  
CONECT   18   19   20                                                       
CONECT   19   18   21                                                       
CONECT   20   18   22   23                                                  
CONECT   21   19   24   22                                                  
CONECT   22   20   21   25                                                  
CONECT   23   20   17                                                       
CONECT   24   21   17                                                       
CONECT   25   22                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

COMPND    HMDB0240246
HETATM    1  C1  UNL     1       4.243  -2.173   0.025  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.181  -0.759  -0.007  1.00  0.00           N  
HETATM    3  C2  UNL     1       3.474  -0.192  -1.112  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.520   1.303  -0.772  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.581   1.324   0.727  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.532  -0.155   1.133  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.089  -0.608   1.282  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.323  -0.074   0.112  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.017  -0.475   0.032  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.917   0.535  -0.057  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.784   0.443  -1.231  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.210   1.097  -2.313  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.817   1.163  -3.554  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.041   0.565  -3.750  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.633  -0.089  -2.698  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.004  -0.148  -1.444  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.860  -0.898  -0.532  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.207  -1.525   0.645  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.696  -0.431   1.496  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.352  -0.397   2.689  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.024   0.568   3.643  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.027   1.469   3.333  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.363   1.434   2.125  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.708   0.473   1.209  1.00  0.00           C  
HETATM   25  C23 UNL     1       2.024  -0.609  -1.128  1.00  0.00           C  
HETATM   26  H1  UNL     1       3.848  -2.600   0.980  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.335  -2.468   0.026  1.00  0.00           H  
HETATM   28  H3  UNL     1       3.816  -2.679  -0.862  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.950  -0.322  -2.085  1.00  0.00           H  
HETATM   30  H5  UNL     1       4.466   1.741  -1.188  1.00  0.00           H  
HETATM   31  H6  UNL     1       2.691   1.856  -1.208  1.00  0.00           H  
HETATM   32  H7  UNL     1       2.805   1.915   1.207  1.00  0.00           H  
HETATM   33  H8  UNL     1       4.561   1.698   1.065  1.00  0.00           H  
HETATM   34  H9  UNL     1       4.106  -0.322   2.070  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.751  -0.249   2.258  1.00  0.00           H  
HETATM   36  H11 UNL     1       2.038  -1.701   1.258  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.341   1.037   0.086  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.438   1.554  -0.049  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.250   1.560  -2.141  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.346   1.675  -4.363  1.00  0.00           H  
HETATM   41  H16 UNL     1      -3.555   0.594  -4.715  1.00  0.00           H  
HETATM   42  H17 UNL     1      -4.596  -0.564  -2.839  1.00  0.00           H  
HETATM   43  H18 UNL     1      -4.743  -0.308  -0.191  1.00  0.00           H  
HETATM   44  H19 UNL     1      -4.317  -1.739  -1.136  1.00  0.00           H  
HETATM   45  H20 UNL     1      -3.941  -2.149   1.165  1.00  0.00           H  
HETATM   46  H21 UNL     1      -2.375  -2.199   0.329  1.00  0.00           H  
HETATM   47  H22 UNL     1      -4.147  -1.098   2.961  1.00  0.00           H  
HETATM   48  H23 UNL     1      -3.521   0.628   4.600  1.00  0.00           H  
HETATM   49  H24 UNL     1      -1.777   2.225   4.093  1.00  0.00           H  
HETATM   50  H25 UNL     1      -0.582   2.138   1.882  1.00  0.00           H  
HETATM   51  H26 UNL     1       1.525  -0.330  -2.052  1.00  0.00           H  
HETATM   52  H27 UNL     1       2.016  -1.731  -1.005  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    6
CONECT    3    4   25   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34
CONECT    7    8   35   36
CONECT    8    9   25   37
CONECT    9   10
CONECT   10   11   24   38
CONECT   11   12   12   16
CONECT   12   13   39
CONECT   13   14   14   40
CONECT   14   15   41
CONECT   15   16   16   42
CONECT   16   17
CONECT   17   18   43   44
CONECT   18   19   45   46
CONECT   19   20   20   24
CONECT   20   21   47
CONECT   21   22   22   48
CONECT   22   23   49
CONECT   23   24   24   50
CONECT   25   51   52
END

HMDB0240246
     RDKit          3D
Deptropine
 52 56  0  0  0  0  0  0  0  0999 V2000
    4.2434   -2.1734    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808   -0.7586   -0.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -0.1925   -1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197    1.3033   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808    1.3238    0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318   -0.1550    1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889   -0.6079    1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227   -0.0737    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -0.4753    0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172    0.5352   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    0.4429   -1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099    1.0967   -2.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172    1.1632   -3.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409    0.5648   -3.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6325   -0.0891   -2.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0045   -0.1482   -1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8605   -0.8977   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068   -1.5252    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -0.4307    1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523   -0.3972    2.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238    0.5684    3.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267    1.4687    3.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    1.4342    2.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7083    0.4732    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243   -0.6089   -1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479   -2.6000    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351   -2.4680    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163   -2.6793   -0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502   -0.3221   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661    1.7412   -1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908    1.8559   -1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052    1.9148    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    1.6977    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057   -0.3216    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508   -0.2493    2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375   -1.7015    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409    1.0372    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    1.5538   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499    1.5604   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462    1.6746   -4.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549    0.5938   -4.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964   -0.5645   -2.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7429   -0.3079   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171   -1.7388   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413   -2.1491    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752   -2.1992    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1466   -1.0983    2.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211    0.6278    4.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    2.2246    4.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823    2.1382    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253   -0.3305   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158   -1.7311   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  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
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  8 25  1  0
  6  2  1  0
 24 10  1  0
 25  3  1  0
 16 11  1  0
 24 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 25 51  1  0
 25 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Brontina	HMDB
Dibenzheptropine	HMDB
Deptropine	HMDB

Chemical Formula

C₂₃H₂₇NO

Average Molecular Weight

333.475

Monoisotopic Molecular Weight

333.209264493

IUPAC Name

8-methyl-3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octane

Traditional Name

8-methyl-3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octane

CAS Registry Number

604-51-3

SMILES

CN1C2CCC1CC(C2)OC1C2=CC=CC=C2CCC2=CC=CC=C12

InChI Identifier

InChI=1S/C23H27NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-9,18-20,23H,10-15H2,1H3

InChI Key

ZWPODSUQWXAZNC-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
Tropane alkaloid
Piperidine
N-alkylpyrrolidine
Pyrrolidine
Tertiary amine
Tertiary aliphatic amine
Dialkyl ether
Ether
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Amine
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	5.05	ALOGPS
logP	4.75	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	9.55	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.47 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	102.52 m³·mol⁻¹	ChemAxon
Polarizability	38.94 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
AllCCS	[M-H]-	187.394	31661259
AllCCS	[M+H]+	186.248	31661259
DeepCCS	[M-2H]-	207.117	30932474
DeepCCS	[M+Na]+	182.683	30932474
AllCCS	[M+H]+	186.2	32859911
AllCCS	[M+H-H2O]+	183.3	32859911
AllCCS	[M+NH4]+	188.9	32859911
AllCCS	[M+Na]+	189.7	32859911
AllCCS	[M-H]-	187.4	32859911
AllCCS	[M+Na-2H]-	187.2	32859911
AllCCS	[M+HCOO]-	187.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Deptropine	CN1C2CCC1CC(C2)OC1C2=CC=CC=C2CCC2=CC=CC=C12	3475.8	Standard polar	33892256
Deptropine	CN1C2CCC1CC(C2)OC1C2=CC=CC=C2CCC2=CC=CC=C12	2685.1	Standard non polar	33892256
Deptropine	CN1C2CCC1CC(C2)OC1C2=CC=CC=C2CCC2=CC=CC=C12	2625.1	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 - Deptropine 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 - Deptropine 10V, Positive-QTOF	splash10-001i-0209000000-e7f7b21e212b15d6d463	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deptropine 20V, Positive-QTOF	splash10-008c-0916000000-3e0eca10c286608d83ef	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deptropine 40V, Positive-QTOF	splash10-0f7p-8900000000-ea0f66a28c1738ddcc65	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deptropine 10V, Negative-QTOF	splash10-001i-0019000000-ca1fbe878822065f8752	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deptropine 20V, Negative-QTOF	splash10-001i-0229000000-81a002f6b363312ddccd	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deptropine 40V, Negative-QTOF	splash10-0a6r-0940000000-2cf07325a00a010d394b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deptropine 10V, Positive-QTOF	splash10-001i-0009000000-31218f01f8f5afd00f20	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deptropine 20V, Positive-QTOF	splash10-001i-0709000000-a352b39984d6877fe93d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deptropine 40V, Positive-QTOF	splash10-0006-2910000000-828c08b876bb95cc51ad	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deptropine 10V, Negative-QTOF	splash10-001i-0009000000-0747f0d99ffa085d09ea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deptropine 20V, Negative-QTOF	splash10-001i-0309000000-4dd60ee42dbc8c1ee8dc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deptropine 40V, Negative-QTOF	splash10-0ac3-1976000000-e47a0369c8ee0f712e21	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Deptropine H1-Antihistamine Action		Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

15716

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Deptropine

METLIN ID

Not Available

PubChem Compound

16576

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1461671

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Cam JF, Gleave CM: A comparison of deptropine citrate (Brontina) with atropine for premedication. Br J Anaesth. 1968 Nov;40(11):885-9. [PubMed:4883647 ]

Showing metabocard for Deptropine (HMDB0240246)

MOL for HMDB0240246 (Deptropine)

3D MOL for HMDB0240246 (Deptropine)

3D SDF for HMDB0240246 (Deptropine)

3D-SDF for HMDB0240246 (Deptropine)

PDB for HMDB0240246 (Deptropine)

3D PDB for HMDB0240246 (Deptropine)

SMILES for HMDB0240246 (Deptropine)

INCHI for HMDB0240246 (Deptropine)

Structure for HMDB0240246 (Deptropine)

3D Structure for HMDB0240246 (Deptropine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra