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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:04:48 UTC

Update Date

2022-03-07 02:55:31 UTC

HMDB ID

HMDB0037822

Secondary Accession Numbers

HMDB37822

Metabolite Identification

Common Name

Tridodecylamine

Description

Tridodecylamine, also known as trilaurylamine, belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen. Tridodecylamine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Tridodecylamine.

Structure

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


  Mrv0541 05061310022D          

 37 36  0  0  0  0            999 V2000
    8.1612    6.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -8.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1612   -8.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467    5.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1612   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    4.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -6.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -6.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    3.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -6.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -6.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    3.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -5.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -5.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    2.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -4.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -4.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    2.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -4.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -4.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    1.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -2.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -0.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -2.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -1.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -1.2592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  1  0  0  0  0
M  END

HMDB0037822
     RDKit          3D
Tridodecylamine
112111  0  0  0  0  0  0  0  0999 V2000
    1.1474   -1.2157    5.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557   -2.1869    4.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566   -2.8363    3.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -3.5773    3.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318   -2.8354    4.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -2.1095    3.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864   -1.1013    2.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966    0.1793    3.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066    1.1343    1.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132    2.4247    2.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650    3.4273    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700    3.1379   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765    2.1064   -0.9033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482    2.1638   -1.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    2.0473   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0810    2.1839   -2.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5020    2.0750   -1.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8214    0.7828   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6630   -0.4193   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5318   -0.3986   -3.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3589   -1.6107   -4.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9444   -1.7624   -4.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7879   -2.9705   -5.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917   -2.9245   -6.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4086   -1.7320   -7.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447    1.4885   -1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    0.6080   -1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    1.2188   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167    0.2365    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434    0.8825    1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697    0.0999    1.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473   -0.3602    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3204    0.5479    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7583    1.4824   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9691    2.2475   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3389    3.2009   -2.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425    4.0560   -2.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757   -0.6185    5.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   -1.8101    6.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014   -0.4933    5.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952   -2.9417    4.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575   -1.6004    3.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287   -2.0686    2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0955   -3.5896    2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567   -4.2191    4.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094   -4.3573    3.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35107  1  0
 36108  1  0
 36109  1  0
 37110  1  0
 37111  1  0
 37112  1  0
M  END


  Mrv0541 05061310022D          

 37 36  0  0  0  0            999 V2000
    8.1612    6.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -8.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1612   -8.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467    5.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1612   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    4.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -6.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -6.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    3.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -6.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -6.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    3.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -5.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -5.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    2.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -4.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -4.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    2.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -4.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -4.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    1.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -2.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -0.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -2.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -1.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -1.2592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037822

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C36H75N/c1-4-7-10-13-16-19-22-25-28-31-34-37(35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3

> <INCHI_KEY>
SWZDQOUHBYYPJD-UHFFFAOYSA-N

> <FORMULA>
C36H75N

> <MOLECULAR_WEIGHT>
521.9874

> <EXACT_MASS>
521.589951405

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
77.24984269033381

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tridodecylamine

> <ALOGPS_LOGP>
10.51

> <JCHEM_LOGP>
14.831514469666667

> <ALOGPS_LOGS>
-7.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.823332938209292

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
172.03289999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.08e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tridodecylamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037822
     RDKit          3D
Tridodecylamine
112111  0  0  0  0  0  0  0  0999 V2000
    1.1474   -1.2157    5.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557   -2.1869    4.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566   -2.8363    3.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -3.5773    3.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318   -2.8354    4.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -2.1095    3.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864   -1.1013    2.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966    0.1793    3.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066    1.1343    1.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132    2.4247    2.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650    3.4273    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700    3.1379   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765    2.1064   -0.9033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482    2.1638   -1.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    2.0473   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0810    2.1839   -2.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5020    2.0750   -1.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8214    0.7828   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6630   -0.4193   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5318   -0.3986   -3.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3589   -1.6107   -4.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9444   -1.7624   -4.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7879   -2.9705   -5.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917   -2.9245   -6.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4086   -1.7320   -7.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447    1.4885   -1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    0.6080   -1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    1.2188   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167    0.2365    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434    0.8825    1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697    0.0999    1.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473   -0.3602    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3204    0.5479    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7583    1.4824   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9691    2.2475   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3389    3.2009   -2.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425    4.0560   -2.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757   -0.6185    5.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   -1.8101    6.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014   -0.4933    5.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2575   -1.6004    3.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287   -2.0686    2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0955   -3.5896    2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567   -4.2191    4.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094   -4.3573    3.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3729   -2.8860    3.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206   -1.6140    4.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872   -1.5014    1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6075    0.0528    3.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938    0.7020    3.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6114    2.8188    3.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200    2.2264    2.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024    4.3256    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934    3.8525    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4952    4.1067   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    3.3389    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701    3.1255   -2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1067   -2.0571   -8.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3099   -1.0881   -7.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622   -1.1063   -7.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789    2.3352   -2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    0.9501   -2.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4014    1.9361    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9214   -0.8101    2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1390   -0.9821    1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3952    3.7599   -2.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  0
 18 72  1  0
 19 73  1  0
 19 74  1  0
 20 75  1  0
 20 76  1  0
 21 77  1  0
 21 78  1  0
 22 79  1  0
 22 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  0
 24 84  1  0
 25 85  1  0
 25 86  1  0
 25 87  1  0
 26 88  1  0
 26 89  1  0
 27 90  1  0
 27 91  1  0
 28 92  1  0
 28 93  1  0
 29 94  1  0
 29 95  1  0
 30 96  1  0
 30 97  1  0
 31 98  1  0
 31 99  1  0
 32100  1  0
 32101  1  0
 33102  1  0
 33103  1  0
 34104  1  0
 34105  1  0
 35106  1  0
 35107  1  0
 36108  1  0
 36109  1  0
 37110  1  0
 37111  1  0
 37112  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      15.234  11.509   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770 -16.211   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.234 -16.211   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.901  10.739   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770 -14.671   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.234 -14.671   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.901   9.199   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.564 -13.901   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.901 -13.901   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.567   8.429   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.564 -12.361   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.901 -12.361   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.567   6.889   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.897 -11.591   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.567 -11.591   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.233   6.119   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.897 -10.051   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.567 -10.051   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.233   4.579   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.231  -9.281   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.233  -9.281   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.899   3.809   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.231  -7.741   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.233  -7.741   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.899   2.269   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.565  -6.971   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.899  -6.971   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.566   1.499   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.565  -5.431   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.899  -5.431   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.566  -0.041   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.898  -4.661   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.566  -4.661   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.232  -0.811   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.898  -3.121   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.566  -3.121   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       7.232  -2.351   0.000  0.00  0.00           N+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   24                                                       
CONECT   22   19   25                                                       
CONECT   23   20   26                                                       
CONECT   24   21   27                                                       
CONECT   25   22   28                                                       
CONECT   26   23   29                                                       
CONECT   27   24   30                                                       
CONECT   28   25   31                                                       
CONECT   29   26   32                                                       
CONECT   30   27   33                                                       
CONECT   31   28   34                                                       
CONECT   32   29   35                                                       
CONECT   33   30   36                                                       
CONECT   34   31   37                                                       
CONECT   35   32   37                                                       
CONECT   36   33   37                                                       
CONECT   37   34   35   36                                                  
MASTER        0    0    0    0    0    0    0    0   37    0   72    0
END

COMPND    HMDB0037822
HETATM    1  C1  UNL     1       1.147  -1.216   5.233  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.556  -2.187   4.201  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.557  -2.836   3.316  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.550  -3.577   3.959  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.632  -2.835   4.627  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.600  -2.109   3.819  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.386  -1.101   2.815  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.697   0.179   3.153  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.707   1.134   1.939  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.013   2.425   2.308  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.965   3.427   1.219  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.270   3.138  -0.026  1.00  0.00           C  
HETATM   13  N1  UNL     1      -0.576   2.106  -0.903  1.00  0.00           N  
HETATM   14  C13 UNL     1      -1.748   2.164  -1.705  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.085   2.047  -1.140  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.081   2.184  -2.312  1.00  0.00           C  
HETATM   17  C16 UNL     1      -5.502   2.075  -1.813  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.821   0.783  -1.169  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.663  -0.419  -2.053  1.00  0.00           C  
HETATM   20  C19 UNL     1      -6.532  -0.399  -3.264  1.00  0.00           C  
HETATM   21  C20 UNL     1      -6.359  -1.611  -4.135  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.944  -1.762  -4.652  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.788  -2.971  -5.521  1.00  0.00           C  
HETATM   24  C23 UNL     1      -5.692  -2.924  -6.736  1.00  0.00           C  
HETATM   25  C24 UNL     1      -5.409  -1.732  -7.604  1.00  0.00           C  
HETATM   26  C25 UNL     1       0.445   1.488  -1.665  1.00  0.00           C  
HETATM   27  C26 UNL     1       1.457   0.608  -1.114  1.00  0.00           C  
HETATM   28  C27 UNL     1       2.301   1.219  -0.036  1.00  0.00           C  
HETATM   29  C28 UNL     1       3.417   0.236   0.409  1.00  0.00           C  
HETATM   30  C29 UNL     1       4.243   0.883   1.487  1.00  0.00           C  
HETATM   31  C30 UNL     1       5.370   0.100   1.996  1.00  0.00           C  
HETATM   32  C31 UNL     1       6.447  -0.360   1.139  1.00  0.00           C  
HETATM   33  C32 UNL     1       7.320   0.548   0.394  1.00  0.00           C  
HETATM   34  C33 UNL     1       6.758   1.482  -0.603  1.00  0.00           C  
HETATM   35  C34 UNL     1       7.969   2.248  -1.196  1.00  0.00           C  
HETATM   36  C35 UNL     1       7.339   3.201  -2.205  1.00  0.00           C  
HETATM   37  C36 UNL     1       8.342   4.056  -2.908  1.00  0.00           C  
HETATM   38  H1  UNL     1       0.276  -0.618   5.136  1.00  0.00           H  
HETATM   39  H2  UNL     1       1.003  -1.810   6.197  1.00  0.00           H  
HETATM   40  H3  UNL     1       2.001  -0.493   5.411  1.00  0.00           H  
HETATM   41  H4  UNL     1       2.295  -2.942   4.616  1.00  0.00           H  
HETATM   42  H5  UNL     1       2.258  -1.600   3.503  1.00  0.00           H  
HETATM   43  H6  UNL     1       0.229  -2.069   2.579  1.00  0.00           H  
HETATM   44  H7  UNL     1       1.095  -3.590   2.657  1.00  0.00           H  
HETATM   45  H8  UNL     1      -0.057  -4.219   4.760  1.00  0.00           H  
HETATM   46  H9  UNL     1      -0.909  -4.357   3.242  1.00  0.00           H  
HETATM   47  H10 UNL     1      -1.234  -2.274   5.496  1.00  0.00           H  
HETATM   48  H11 UNL     1      -2.244  -3.650   5.182  1.00  0.00           H  
HETATM   49  H12 UNL     1      -3.373  -2.886   3.404  1.00  0.00           H  
HETATM   50  H13 UNL     1      -3.321  -1.614   4.594  1.00  0.00           H  
HETATM   51  H14 UNL     1      -1.987  -1.501   1.825  1.00  0.00           H  
HETATM   52  H15 UNL     1      -3.430  -0.761   2.456  1.00  0.00           H  
HETATM   53  H16 UNL     1      -0.607   0.053   3.322  1.00  0.00           H  
HETATM   54  H17 UNL     1      -2.194   0.702   3.971  1.00  0.00           H  
HETATM   55  H18 UNL     1      -2.733   1.276   1.602  1.00  0.00           H  
HETATM   56  H19 UNL     1      -1.144   0.611   1.152  1.00  0.00           H  
HETATM   57  H20 UNL     1      -1.611   2.819   3.187  1.00  0.00           H  
HETATM   58  H21 UNL     1      -0.020   2.226   2.780  1.00  0.00           H  
HETATM   59  H22 UNL     1      -0.402   4.326   1.671  1.00  0.00           H  
HETATM   60  H23 UNL     1      -1.993   3.853   1.153  1.00  0.00           H  
HETATM   61  H24 UNL     1      -0.495   4.107  -0.674  1.00  0.00           H  
HETATM   62  H25 UNL     1       0.837   3.339   0.132  1.00  0.00           H  
HETATM   63  H26 UNL     1      -1.770   3.125  -2.335  1.00  0.00           H  
HETATM   64  H27 UNL     1      -1.624   1.401  -2.547  1.00  0.00           H  
HETATM   65  H28 UNL     1      -3.360   1.096  -0.674  1.00  0.00           H  
HETATM   66  H29 UNL     1      -3.347   2.859  -0.445  1.00  0.00           H  
HETATM   67  H30 UNL     1      -3.834   1.473  -3.099  1.00  0.00           H  
HETATM   68  H31 UNL     1      -3.986   3.215  -2.762  1.00  0.00           H  
HETATM   69  H32 UNL     1      -5.626   2.886  -1.054  1.00  0.00           H  
HETATM   70  H33 UNL     1      -6.178   2.359  -2.641  1.00  0.00           H  
HETATM   71  H34 UNL     1      -6.916   0.783  -0.875  1.00  0.00           H  
HETATM   72  H35 UNL     1      -5.277   0.671  -0.217  1.00  0.00           H  
HETATM   73  H36 UNL     1      -4.604  -0.455  -2.379  1.00  0.00           H  
HETATM   74  H37 UNL     1      -5.859  -1.351  -1.489  1.00  0.00           H  
HETATM   75  H38 UNL     1      -6.424   0.488  -3.895  1.00  0.00           H  
HETATM   76  H39 UNL     1      -7.614  -0.400  -2.940  1.00  0.00           H  
HETATM   77  H40 UNL     1      -6.987  -1.442  -5.059  1.00  0.00           H  
HETATM   78  H41 UNL     1      -6.701  -2.531  -3.648  1.00  0.00           H  
HETATM   79  H42 UNL     1      -4.270  -1.902  -3.777  1.00  0.00           H  
HETATM   80  H43 UNL     1      -4.597  -0.881  -5.195  1.00  0.00           H  
HETATM   81  H44 UNL     1      -3.733  -3.017  -5.858  1.00  0.00           H  
HETATM   82  H45 UNL     1      -4.993  -3.929  -4.978  1.00  0.00           H  
HETATM   83  H46 UNL     1      -6.740  -2.919  -6.444  1.00  0.00           H  
HETATM   84  H47 UNL     1      -5.550  -3.854  -7.350  1.00  0.00           H  
HETATM   85  H48 UNL     1      -5.107  -2.057  -8.633  1.00  0.00           H  
HETATM   86  H49 UNL     1      -6.310  -1.088  -7.650  1.00  0.00           H  
HETATM   87  H50 UNL     1      -4.562  -1.106  -7.229  1.00  0.00           H  
HETATM   88  H51 UNL     1       0.979   2.335  -2.221  1.00  0.00           H  
HETATM   89  H52 UNL     1      -0.045   0.950  -2.552  1.00  0.00           H  
HETATM   90  H53 UNL     1       1.113  -0.420  -0.849  1.00  0.00           H  
HETATM   91  H54 UNL     1       2.195   0.380  -1.954  1.00  0.00           H  
HETATM   92  H55 UNL     1       1.619   1.367   0.838  1.00  0.00           H  
HETATM   93  H56 UNL     1       2.825   2.131  -0.344  1.00  0.00           H  
HETATM   94  H57 UNL     1       3.959  -0.078  -0.477  1.00  0.00           H  
HETATM   95  H58 UNL     1       2.871  -0.652   0.793  1.00  0.00           H  
HETATM   96  H59 UNL     1       3.527   0.980   2.382  1.00  0.00           H  
HETATM   97  H60 UNL     1       4.401   1.936   1.220  1.00  0.00           H  
HETATM   98  H61 UNL     1       5.804   0.659   2.862  1.00  0.00           H  
HETATM   99  H62 UNL     1       4.921  -0.810   2.510  1.00  0.00           H  
HETATM  100  H63 UNL     1       7.139  -0.982   1.801  1.00  0.00           H  
HETATM  101  H64 UNL     1       6.117  -1.170   0.405  1.00  0.00           H  
HETATM  102  H65 UNL     1       7.985   1.168   1.077  1.00  0.00           H  
HETATM  103  H66 UNL     1       8.114  -0.041  -0.180  1.00  0.00           H  
HETATM  104  H67 UNL     1       6.344   0.933  -1.493  1.00  0.00           H  
HETATM  105  H68 UNL     1       6.112   2.281  -0.255  1.00  0.00           H  
HETATM  106  H69 UNL     1       8.546   2.751  -0.423  1.00  0.00           H  
HETATM  107  H70 UNL     1       8.602   1.558  -1.789  1.00  0.00           H  
HETATM  108  H71 UNL     1       6.612   3.813  -1.627  1.00  0.00           H  
HETATM  109  H72 UNL     1       6.795   2.596  -2.938  1.00  0.00           H  
HETATM  110  H73 UNL     1       8.102   4.127  -3.989  1.00  0.00           H  
HETATM  111  H74 UNL     1       8.243   5.099  -2.503  1.00  0.00           H  
HETATM  112  H75 UNL     1       9.395   3.760  -2.719  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   41   42
CONECT    3    4   43   44
CONECT    4    5   45   46
CONECT    5    6   47   48
CONECT    6    7   49   50
CONECT    7    8   51   52
CONECT    8    9   53   54
CONECT    9   10   55   56
CONECT   10   11   57   58
CONECT   11   12   59   60
CONECT   12   13   61   62
CONECT   13   14   26
CONECT   14   15   63   64
CONECT   15   16   65   66
CONECT   16   17   67   68
CONECT   17   18   69   70
CONECT   18   19   71   72
CONECT   19   20   73   74
CONECT   20   21   75   76
CONECT   21   22   77   78
CONECT   22   23   79   80
CONECT   23   24   81   82
CONECT   24   25   83   84
CONECT   25   85   86   87
CONECT   26   27   88   89
CONECT   27   28   90   91
CONECT   28   29   92   93
CONECT   29   30   94   95
CONECT   30   31   96   97
CONECT   31   32   98   99
CONECT   32   33  100  101
CONECT   33   34  102  103
CONECT   34   35  104  105
CONECT   35   36  106  107
CONECT   36   37  108  109
CONECT   37  110  111  112
END

HMDB0037822
     RDKit          3D
Tridodecylamine
112111  0  0  0  0  0  0  0  0999 V2000
    1.1474   -1.2157    5.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557   -2.1869    4.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566   -2.8363    3.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -3.5773    3.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318   -2.8354    4.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -2.1095    3.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864   -1.1013    2.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966    0.1793    3.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066    1.1343    1.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132    2.4247    2.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650    3.4273    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700    3.1379   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765    2.1064   -0.9033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482    2.1638   -1.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    2.0473   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0810    2.1839   -2.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5020    2.0750   -1.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8214    0.7828   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6630   -0.4193   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5318   -0.3986   -3.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3589   -1.6107   -4.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9444   -1.7624   -4.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7879   -2.9705   -5.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917   -2.9245   -6.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4086   -1.7320   -7.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447    1.4885   -1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    0.6080   -1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    1.2188   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167    0.2365    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434    0.8825    1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697    0.0999    1.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473   -0.3602    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3204    0.5479    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7583    1.4824   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9691    2.2475   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3389    3.2009   -2.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425    4.0560   -2.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757   -0.6185    5.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   -1.8101    6.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014   -0.4933    5.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952   -2.9417    4.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2287   -2.0686    2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1131   -0.4204   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951    0.3796   -1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6186    1.3673    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251    2.1313   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589   -0.0783   -0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711   -0.6517    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268    0.9796    2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014    1.9361    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8038    0.6591    2.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214   -0.8101    2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1390   -0.9821    1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1169   -1.1702    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9847    1.1680    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1140   -0.0408   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1118    2.2811   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3952    3.7599   -2.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N,N-Didodceyl-1-dodecanamine	ChEBI
Tri-N-dodecylamine	ChEBI
Tridodecyl amine	ChEBI
Trilaurylamine	ChEBI
Adogen 360	HMDB
Alamine 304	HMDB
Armeen 3-12	HMDB
Hydrogen ionophore I	HMDB
N,N-Didodecyl-1-dodecanamine	HMDB
N,N-Didodecyl-1-dodecanamine, 9ci	HMDB
Proton ionophore I	HMDB
Tri-N-dodecylamine hydrochloride	MeSH

Chemical Formula

C₃₆H₇₅N

Average Molecular Weight

521.9874

Monoisotopic Molecular Weight

521.589951405

IUPAC Name

tridodecylamine

Traditional Name

tridodecylamine

CAS Registry Number

102-87-4

SMILES

CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC

InChI Identifier

InChI=1S/C36H75N/c1-4-7-10-13-16-19-22-25-28-31-34-37(35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3

InChI Key

SWZDQOUHBYYPJD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Trialkylamines

Alternative Parents

Substituents

Tertiary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037822)
Cell membrane (HMDB: HMDB0037822)

Source

Exogenous

Exogenous (HMDB: HMDB0037822)

Food

Food (HMDB: HMDB0037822)

Process

Not Available

Role

Industrial application

Manufacturing industry

Laboratory chemical

Laboratory chemical (HMDB: HMDB0037822)

Biological role

Nutrient (HMDB: HMDB0037822)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	15.7 °C	Not Available
Boiling Point	544.61 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	7.1e-11 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	16.932 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.1e-06 g/L	ALOGPS
logP	10.51	ALOGPS
logP	14.83	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Basic)	10.82	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	172.03 m³·mol⁻¹	ChemAxon
Polarizability	77.25 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	236.377	31661259
DarkChem	[M-H]-	234.595	31661259
DeepCCS	[M+H]+	234.737	30932474
DeepCCS	[M-H]-	232.187	30932474
DeepCCS	[M-2H]-	265.519	30932474
DeepCCS	[M+Na]+	241.08	30932474
AllCCS	[M+H]+	262.9	32859911
AllCCS	[M+H-H2O]+	262.2	32859911
AllCCS	[M+NH4]+	263.6	32859911
AllCCS	[M+Na]+	263.8	32859911
AllCCS	[M-H]-	240.8	32859911
AllCCS	[M+Na-2H]-	243.8	32859911
AllCCS	[M+HCOO]-	247.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.02 minutes	32390414
Predicted by Siyang on May 30, 2022	40.0624 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.96 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	66.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4446.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1027.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	453.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	467.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	945.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1766.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1543.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	191.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3784.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	976.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	3475.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1363.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	767.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	702.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	778.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tridodecylamine	CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC	3208.7	Standard polar	33892256
Tridodecylamine	CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC	3478.8	Standard non polar	33892256
Tridodecylamine	CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC	3562.7	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 - Tridodecylamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-8409400000-bd8f4ed9e5887f77a154	2017-09-01	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 - Tridodecylamine 10V, Positive-QTOF	splash10-00di-0100090000-f10c21b491135e7a806d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridodecylamine 20V, Positive-QTOF	splash10-00di-6603890000-a5c94c1a2d2f70b56e1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridodecylamine 40V, Positive-QTOF	splash10-052f-9702600000-d754d3e073023fb599fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridodecylamine 10V, Negative-QTOF	splash10-00di-0000090000-560280684d53d2e9712f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridodecylamine 20V, Negative-QTOF	splash10-00di-0001090000-b53895ae73aa7e146672	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridodecylamine 40V, Negative-QTOF	splash10-0uyi-1905110000-f1e8ec0f1de02f6ad863	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridodecylamine 10V, Negative-QTOF	splash10-00di-0000090000-8e7920b75bfb3d76e442	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridodecylamine 20V, Negative-QTOF	splash10-00di-0000090000-18a0728509b3ce2f3aaf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridodecylamine 40V, Negative-QTOF	splash10-0ufr-0117910000-0c18bd64c20dd715364e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridodecylamine 10V, Positive-QTOF	splash10-00di-0000090000-f77d166f52a5a968babd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridodecylamine 20V, Positive-QTOF	splash10-00di-5301490000-2350026d8b16723173f3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridodecylamine 40V, Positive-QTOF	splash10-0a4l-9014100000-00eb192e5b83dc284dcc	2021-09-24	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

FDB016967

KNApSAcK ID

Not Available

Chemspider ID

7342

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7624

PDB ID

Not Available

ChEBI ID

134485

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1292381

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 Tridodecylamine (HMDB0037822)

MOL for HMDB0037822 (Tridodecylamine)

3D MOL for HMDB0037822 (Tridodecylamine)

3D SDF for HMDB0037822 (Tridodecylamine)

3D-SDF for HMDB0037822 (Tridodecylamine)

PDB for HMDB0037822 (Tridodecylamine)

3D PDB for HMDB0037822 (Tridodecylamine)

SMILES for HMDB0037822 (Tridodecylamine)

INCHI for HMDB0037822 (Tridodecylamine)

Structure for HMDB0037822 (Tridodecylamine)

3D Structure for HMDB0037822 (Tridodecylamine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra