Showing metabocard for Tropine (MMDBc0053886)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-05-16 21:37:37 UTC
Update Date2022-09-01 02:26:39 UTC
Metabolite IDMMDBc0053886
Metabolite Identification
Common NameTropine
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f7b1c520d48>


  Mrv1652309272007472D          

 10 11  0  0  0  0            999 V2000
 9996.468210000.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.305110000.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.236210000.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.7316 9999.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.040710001.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9067 9999.5413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.554210000.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.382710000.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.292010001.3544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.042110000.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  2  1  1  0  0  0
  6  2  1  1  0  0  0
  3 10  1  6  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f7b1c520d48>

Download
3D SDF for #<Metabolite:0x00007f7b1c520d48>

  Mrv1652309272007472D          

 10 11  0  0  0  0            999 V2000
 9996.468210000.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.305110000.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.236210000.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.7316 9999.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.040710001.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9067 9999.5413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.554210000.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.382710000.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.292010001.3544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.042110000.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  2  1  1  0  0  0
  6  2  1  1  0  0  0
  3 10  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0053886

> <DATABASE_NAME>
MIME

> <SMILES>
CN1[C@H]2CC[C@@H]1C[C@H](O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8+

> <INCHI_KEY>
CYHOMWAPJJPNMW-JIGDXULJSA-N

> <FORMULA>
C8H15NO

> <MOLECULAR_WEIGHT>
141.2108

> <EXACT_MASS>
141.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.032836983327023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.03356066499999985

> <ALOGPS_LOGS>
0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.160811554696018

> <JCHEM_PKA_STRONGEST_BASIC>
9.695886905323272

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
40.5938

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pseudotropine

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for #<Metabolite:0x00007f7b1c520d48>
Download
PDB for #<Metabolite:0x00007f7b1c520d48>
HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8660.0748668.018   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8663.5038667.414   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8665.2418667.052   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8664.2998665.833   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8664.8768668.548   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8662.7598665.810   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8662.1018668.506   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8661.7818667.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8663.4788669.195   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8666.7458666.732   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    9    6                                                  
CONECT    3    4    5   10                                                  
CONECT    4    3    6                                                       
CONECT    5    3    9                                                       
CONECT    6    4    8    2                                                  
CONECT    7    8    9                                                       
CONECT    8    6    7                                                       
CONECT    9    5    7    2                                                  
CONECT   10    3                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END

Download
3D PDB for #<Metabolite:0x00007f7b1c520d48>
Download
SMILES for #<Metabolite:0x00007f7b1c520d48>
CN1[C@H]2CC[C@@H]1C[C@H](O)C2
Download
INCHI for #<Metabolite:0x00007f7b1c520d48>
InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8+
Download
Synonyms
ValueSource
(3-endo)-8-Methyl-8-azabicyclo[3.2.1]octan-3-olChEBI
1AlphaH,5alphah-tropan-3alpha-olChEBI
3alpha-TropanolChEBI
8-Methyl-8-azabicyclo[3.2.1]octan-3-olChEBI
endo-8-Methyl-8-azabicyclo[3.2.1]octan-3-olChEBI
TropanolChEBI
1AlphaH,5alphah-tropan-3a-olGenerator
1AlphaH,5alphah-tropan-3α-olGenerator
3a-TropanolGenerator
3Α-tropanolGenerator
1αH,5αH-Tropan-3α-olPhytoBank
2,3-Dihydro-3alpha-hydroxy-8-methylnortropidinePhytoBank
2,3-Dihydro-3α-hydroxy-8-methylnortropidinePhytoBank
2,3-Dihydro-3alpha-hydroxytropidinePhytoBank
2,3-Dihydro-3α-hydroxytropidinePhytoBank
alpha-TropinePhytoBank
α-TropinePhytoBank
Molecular FormulaC8H15NO
Average Mass141.2108
Monoisotopic Mass141.115364107
IUPAC Name(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
Traditional Namepseudotropine
CAS Registry NumberNot Available
SMILES
CN1[C@H]2CC[C@@H]1C[C@H](O)C2
InChI Identifier
InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8+
InChI KeyCYHOMWAPJJPNMW-JIGDXULJSA-N