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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:17:45 UTC

Update Date

2021-09-26 22:55:13 UTC

HMDB ID

HMDB0246264

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)-

Description

2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)-, also known as 1-(4,6-propyl)dihydroalprenolol or 3H-DHA, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review a significant number of articles have been published on 2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0246264
     RDKit          3D
2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)-
 61 61  0  0  0  0  0  0  0  0999 V2000
   -5.9375    3.4506    1.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0784    2.4378    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6485    2.6565    1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891    1.7353    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    0.5288    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153   -0.3905    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -1.6880    1.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315   -2.8055    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   -4.1266    1.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791   -0.0561   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501   -0.9573   -0.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   -0.7734   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -1.7457   -0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258   -1.5518   -2.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653   -1.5844   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067   -0.2853   -0.6773 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6768   -0.1429   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946   -0.2846    1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1515    1.2516   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236    1.1353   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347    1.4863   -2.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520    0.9043   -3.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987   -0.5755   -3.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441    2.0146   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6270    2.9415    2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3181    4.1542    2.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5431    4.0630    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995    2.4999    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4449    1.4289    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324    3.7061    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298    2.4745    2.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272    0.3007    2.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -1.6386    2.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487   -1.9015    1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128   -2.5820    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565   -2.8258   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189   -4.9026    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663   -4.5039    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593   -4.0207    2.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765    0.2570   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -0.8727    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248   -2.7968   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971   -1.7964   -2.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715   -2.3166   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957   -1.9148    0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426    0.4104   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3401   -0.9221   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043   -0.4553    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931   -1.0894    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787    0.6545    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9039    1.9760    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7129    1.5688   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    1.2625   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433    2.5979   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899    1.0881   -2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598    1.3794   -3.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818    1.1767   -4.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648   -0.9750   -2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577   -1.1420   -3.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076   -0.8676   -4.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318    2.9504   -0.6883 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20 24  2  0
 24  4  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
M  END

  Mrv1652309112101182D          

 24 24  0  0  0  0            999 V2000
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246264

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=CC(CCC)=C(OCC(O)CNC(C)C)C(CCC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H37NO2/c1-6-9-17-12-18(10-7-2)21(19(13-17)11-8-3)24-15-20(23)14-22-16(4)5/h12-13,16,20,22-23H,6-11,14-15H2,1-5H3

> <INCHI_KEY>
LFAKCPDXNKYJBU-UHFFFAOYSA-N

> <FORMULA>
C21H37NO2

> <MOLECULAR_WEIGHT>
335.532

> <EXACT_MASS>
335.282429435

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
42.39367489576864

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(propan-2-yl)amino]-3-(2,4,6-tripropylphenoxy)propan-2-ol

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
5.801895330666666

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087933253045126

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166416376525

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
103.1051

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(isopropylamino)-3-(2,4,6-tripropylphenoxy)propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246264
     RDKit          3D
2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)-
 61 61  0  0  0  0  0  0  0  0999 V2000
   -5.9375    3.4506    1.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0784    2.4378    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6485    2.6565    1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891    1.7353    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    0.5288    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153   -0.3905    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -1.6880    1.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315   -2.8055    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   -4.1266    1.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791   -0.0561   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501   -0.9573   -0.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   -0.7734   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -1.7457   -0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258   -1.5518   -2.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653   -1.5844   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067   -0.2853   -0.6773 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6768   -0.1429   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946   -0.2846    1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1515    1.2516   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236    1.1353   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347    1.4863   -2.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520    0.9043   -3.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987   -0.5755   -3.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441    2.0146   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6270    2.9415    2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3181    4.1542    2.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5431    4.0630    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995    2.4999    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4449    1.4289    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324    3.7061    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298    2.4745    2.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272    0.3007    2.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -1.6386    2.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487   -1.9015    1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128   -2.5820    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565   -2.8258   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189   -4.9026    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663   -4.5039    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593   -4.0207    2.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765    0.2570   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -0.8727    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248   -2.7968   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971   -1.7964   -2.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715   -2.3166   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957   -1.9148    0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426    0.4104   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3401   -0.9221   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043   -0.4553    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931   -1.0894    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787    0.6545    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9039    1.9760    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7129    1.5688   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    1.2625   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433    2.5979   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899    1.0881   -2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598    1.3794   -3.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818    1.1767   -4.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648   -0.9750   -2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577   -1.1420   -3.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076   -0.8676   -4.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318    2.9504   -0.6883 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20 24  2  0
 24  4  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       6.668   5.390   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   22                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    7   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   15                                                            
CONECT   22    6   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0246264
HETATM    1  C1  UNL     1      -5.937   3.451   1.900  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.078   2.438   1.173  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.649   2.657   1.609  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.689   1.735   0.981  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.414   0.529   1.587  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.515  -0.390   1.060  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.288  -1.688   1.717  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.031  -2.805   1.002  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.794  -4.127   1.678  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.879  -0.056  -0.127  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.050  -0.957  -0.683  1.00  0.00           O  
HETATM   12  C11 UNL     1       1.398  -0.773  -0.247  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.354  -1.746  -0.882  1.00  0.00           C  
HETATM   14  O2  UNL     1       2.326  -1.552  -2.258  1.00  0.00           O  
HETATM   15  C13 UNL     1       3.765  -1.584  -0.405  1.00  0.00           C  
HETATM   16  N1  UNL     1       4.307  -0.285  -0.677  1.00  0.00           N  
HETATM   17  C14 UNL     1       5.677  -0.143  -0.223  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.795  -0.285   1.277  1.00  0.00           C  
HETATM   19  C16 UNL     1       6.151   1.252  -0.617  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.124   1.135  -0.774  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.535   1.486  -2.084  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.352   0.904  -3.209  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.499  -0.575  -3.216  1.00  0.00           C  
HETATM   24  C21 UNL     1      -2.044   2.015  -0.180  1.00  0.00           C  
HETATM   25  H1  UNL     1      -6.627   2.942   2.623  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.318   4.154   2.490  1.00  0.00           H  
HETATM   27  H3  UNL     1      -6.543   4.063   1.194  1.00  0.00           H  
HETATM   28  H4  UNL     1      -5.199   2.500   0.078  1.00  0.00           H  
HETATM   29  H5  UNL     1      -5.445   1.429   1.458  1.00  0.00           H  
HETATM   30  H6  UNL     1      -3.332   3.706   1.481  1.00  0.00           H  
HETATM   31  H7  UNL     1      -3.630   2.474   2.723  1.00  0.00           H  
HETATM   32  H8  UNL     1      -2.927   0.301   2.515  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.779  -1.639   2.737  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.249  -1.902   1.885  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.113  -2.582   0.936  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.656  -2.826  -0.039  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.519  -4.903   1.307  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.766  -4.504   1.482  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.859  -4.021   2.797  1.00  0.00           H  
HETATM   40  H16 UNL     1       1.776   0.257  -0.497  1.00  0.00           H  
HETATM   41  H17 UNL     1       1.521  -0.873   0.843  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.025  -2.797  -0.678  1.00  0.00           H  
HETATM   43  H19 UNL     1       3.197  -1.796  -2.696  1.00  0.00           H  
HETATM   44  H20 UNL     1       4.372  -2.317  -1.021  1.00  0.00           H  
HETATM   45  H21 UNL     1       3.896  -1.915   0.654  1.00  0.00           H  
HETATM   46  H22 UNL     1       3.743   0.410  -0.130  1.00  0.00           H  
HETATM   47  H23 UNL     1       6.340  -0.922  -0.678  1.00  0.00           H  
HETATM   48  H24 UNL     1       4.804  -0.455   1.722  1.00  0.00           H  
HETATM   49  H25 UNL     1       6.493  -1.089   1.585  1.00  0.00           H  
HETATM   50  H26 UNL     1       6.179   0.655   1.747  1.00  0.00           H  
HETATM   51  H27 UNL     1       5.904   1.976   0.185  1.00  0.00           H  
HETATM   52  H28 UNL     1       5.713   1.569  -1.592  1.00  0.00           H  
HETATM   53  H29 UNL     1       7.264   1.262  -0.772  1.00  0.00           H  
HETATM   54  H30 UNL     1      -0.543   2.598  -2.245  1.00  0.00           H  
HETATM   55  H31 UNL     1       0.490   1.088  -2.218  1.00  0.00           H  
HETATM   56  H32 UNL     1      -2.360   1.379  -3.144  1.00  0.00           H  
HETATM   57  H33 UNL     1      -0.882   1.177  -4.203  1.00  0.00           H  
HETATM   58  H34 UNL     1      -2.065  -0.975  -2.351  1.00  0.00           H  
HETATM   59  H35 UNL     1      -0.558  -1.142  -3.295  1.00  0.00           H  
HETATM   60  H36 UNL     1      -2.108  -0.868  -4.136  1.00  0.00           H  
HETATM   61  H37 UNL     1      -2.232   2.950  -0.688  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5    5   24
CONECT    5    6   32
CONECT    6    7   10   10
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   37   38   39
CONECT   10   11   20
CONECT   11   12
CONECT   12   13   40   41
CONECT   13   14   15   42
CONECT   14   43
CONECT   15   16   44   45
CONECT   16   17   46
CONECT   17   18   19   47
CONECT   18   48   49   50
CONECT   19   51   52   53
CONECT   20   21   24   24
CONECT   21   22   54   55
CONECT   22   23   56   57
CONECT   23   58   59   60
CONECT   24   61
END

HMDB0246264
     RDKit          3D
2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)-
 61 61  0  0  0  0  0  0  0  0999 V2000
   -5.9375    3.4506    1.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0784    2.4378    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6485    2.6565    1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891    1.7353    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    0.5288    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153   -0.3905    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -1.6880    1.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315   -2.8055    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   -4.1266    1.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791   -0.0561   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501   -0.9573   -0.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   -0.7734   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -1.7457   -0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258   -1.5518   -2.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653   -1.5844   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067   -0.2853   -0.6773 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6768   -0.1429   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946   -0.2846    1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1515    1.2516   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236    1.1353   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347    1.4863   -2.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520    0.9043   -3.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987   -0.5755   -3.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441    2.0146   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6270    2.9415    2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3181    4.1542    2.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5431    4.0630    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995    2.4999    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4449    1.4289    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324    3.7061    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298    2.4745    2.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272    0.3007    2.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -1.6386    2.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487   -1.9015    1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128   -2.5820    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565   -2.8258   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189   -4.9026    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663   -4.5039    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593   -4.0207    2.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765    0.2570   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -0.8727    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248   -2.7968   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971   -1.7964   -2.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715   -2.3166   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957   -1.9148    0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426    0.4104   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3401   -0.9221   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043   -0.4553    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931   -1.0894    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787    0.6545    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9039    1.9760    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7129    1.5688   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    1.2625   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433    2.5979   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899    1.0881   -2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598    1.3794   -3.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818    1.1767   -4.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648   -0.9750   -2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577   -1.1420   -3.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076   -0.8676   -4.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318    2.9504   -0.6883 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20 24  2  0
 24  4  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(4,6-Propyl)dihydroalprenolol	HMDB
3H-DHA	HMDB

Chemical Formula

C₂₁H₃₇NO₂

Average Molecular Weight

335.532

Monoisotopic Molecular Weight

335.282429435

IUPAC Name

1-[(propan-2-yl)amino]-3-(2,4,6-tripropylphenoxy)propan-2-ol

Traditional Name

1-(isopropylamino)-3-(2,4,6-tripropylphenoxy)propan-2-ol

CAS Registry Number

Not Available

SMILES

CCCC1=CC(CCC)=C(OCC(O)CNC(C)C)C(CCC)=C1

InChI Identifier

InChI=1S/C21H37NO2/c1-6-9-17-12-18(10-7-2)21(19(13-17)11-8-3)24-15-20(23)14-22-16(4)5/h12-13,16,20,22-23H,6-11,14-15H2,1-5H3

InChI Key

LFAKCPDXNKYJBU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Phenoxy compound
Phenol ether
Alkyl aryl ether
Secondary alcohol
1,2-aminoalcohol
Secondary amine
Ether
Secondary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.02	ALOGPS
logP	5.8	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	14.09	ChemAxon
pKa (Strongest Basic)	9.67	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	41.49 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	103.11 m³·mol⁻¹	ChemAxon
Polarizability	42.39 Å³	ChemAxon
Number of Rings	1	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
DeepCCS	[M+H]+	189.981	30932474
DeepCCS	[M-H]-	187.623	30932474
DeepCCS	[M-2H]-	220.509	30932474
DeepCCS	[M+Na]+	196.074	30932474
AllCCS	[M+H]+	191.1	32859911
AllCCS	[M+H-H2O]+	188.5	32859911
AllCCS	[M+NH4]+	193.5	32859911
AllCCS	[M+Na]+	194.2	32859911
AllCCS	[M-H]-	186.1	32859911
AllCCS	[M+Na-2H]-	187.5	32859911
AllCCS	[M+HCOO]-	189.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)-	CCCC1=CC(CCC)=C(OCC(O)CNC(C)C)C(CCC)=C1	2666.9	Standard polar	33892256
2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)-	CCCC1=CC(CCC)=C(OCC(O)CNC(C)C)C(CCC)=C1	2304.0	Standard non polar	33892256
2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)-	CCCC1=CC(CCC)=C(OCC(O)CNC(C)C)C(CCC)=C1	2300.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)-,2TMS,isomer #1	CCCC1=CC(CCC)=C(OCC(CN(C(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(CCC)=C1	2476.8	Semi standard non polar	33892256
2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)-,2TMS,isomer #1	CCCC1=CC(CCC)=C(OCC(CN(C(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(CCC)=C1	2497.5	Standard non polar	33892256
2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)-,2TMS,isomer #1	CCCC1=CC(CCC)=C(OCC(CN(C(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(CCC)=C1	2642.5	Standard polar	33892256
2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)-,2TBDMS,isomer #1	CCCC1=CC(CCC)=C(OCC(CN(C(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CCC)=C1	2889.7	Semi standard non polar	33892256
2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)-,2TBDMS,isomer #1	CCCC1=CC(CCC)=C(OCC(CN(C(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CCC)=C1	2879.0	Standard non polar	33892256
2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)-,2TBDMS,isomer #1	CCCC1=CC(CCC)=C(OCC(CN(C(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CCC)=C1	2858.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9543000000-59ab64f3e36334a5ec2a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)- 10V, Positive-QTOF	splash10-000i-0009000000-e04d004810875ea1cc54	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)- 20V, Positive-QTOF	splash10-00du-9657000000-61d8117928558f42cca9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)- 40V, Positive-QTOF	splash10-0ab9-9300000000-234ccd082b13d8cc0861	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)- 10V, Negative-QTOF	splash10-001i-0009000000-fc500e7761b9b0161fbc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)- 20V, Negative-QTOF	splash10-03ec-7925000000-f891cc4e7f74606186d7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)- 40V, Negative-QTOF	splash10-004i-4950000000-9edc576997bc214149bd	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

114691

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129515

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)- (HMDB0246264)

MOL for HMDB0246264 (2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)-)

3D MOL for HMDB0246264 (2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)-)

3D SDF for HMDB0246264 (2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)-)

3D-SDF for HMDB0246264 (2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)-)

PDB for HMDB0246264 (2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)-)

3D PDB for HMDB0246264 (2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)-)

SMILES for HMDB0246264 (2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)-)

INCHI for HMDB0246264 (2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)-)

Structure for HMDB0246264 (2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)-)

3D Structure for HMDB0246264 (2-Propanol, 1-((1-methylethyl)amino)-3-(2,4,6-tripropylphenoxy)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra