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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:38:23 UTC

Update Date

2021-09-26 22:57:26 UTC

HMDB ID

HMDB0247637

Secondary Accession Numbers

None

Metabolite Identification

Common Name

p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide

Description

p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide, also known as maleate OF ro 16-8714, belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. Based on a literature review very few articles have been published on p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). P-[(r)-3-[bis-[(r)-beta-hydroxyphenethyl]amino]butyl]benzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide 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


  Mrv1652309112102382D          

 32 34  0  0  0  0            999 V2000
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    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
   -0.7145   -2.0625    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   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    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
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    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
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    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
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 25 32  1  0  0  0  0
M  END

HMDB0247637
     RDKit          3D
p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide
 64 66  0  0  0  0  0  0  0  0999 V2000
    0.7290    2.2223   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    0.9298   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    0.9955    1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    1.5012    1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    0.7483    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679    1.1381   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1195    0.4424   -0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -0.6557   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8104   -1.3746   -0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3898   -2.5116   -0.3288 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -0.9646   -2.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538   -1.0345    0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6239    1.0717    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452    0.9647   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4672    1.2269   -1.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930    1.9904    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1540    2.1528    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9153    3.0621    1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687    3.8544    2.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9313    3.7226    2.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004    2.7821    1.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832   -0.4974   -1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484   -1.5022   -1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -2.1427   -3.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131   -2.6368   -0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446   -3.7883   -1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469   -4.8653   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878   -4.7542    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555   -3.6461    1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838   -2.5769    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9732    3.1593    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8887    4.5505    2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4109    4.3094    2.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390    2.6886    1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753    0.0786   -2.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7895   -1.1739   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0084   -5.7721   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4053   -1.7152    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 32 64  1  0
M  END


  Mrv1652309112102382D          

 32 34  0  0  0  0            999 V2000
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    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
   -0.7145   -2.0625    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   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    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
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -4.5375    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
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0247637

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1=CC=C(C=C1)C(N)=O)N(CC(O)C1=CC=CC=C1)CC(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H32N2O3/c1-20(12-13-21-14-16-24(17-15-21)27(28)32)29(18-25(30)22-8-4-2-5-9-22)19-26(31)23-10-6-3-7-11-23/h2-11,14-17,20,25-26,30-31H,12-13,18-19H2,1H3,(H2,28,32)

> <INCHI_KEY>
OPPQEWZOPDBGAS-UHFFFAOYSA-N

> <FORMULA>
C27H32N2O3

> <MOLECULAR_WEIGHT>
432.564

> <EXACT_MASS>
432.241292898

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
49.41614981289747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{3-[bis(2-hydroxy-2-phenylethyl)amino]butyl}benzamide

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
4.103364122666667

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.298612754492815

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.761621808714278

> <JCHEM_PKA_STRONGEST_BASIC>
9.47129127384857

> <JCHEM_POLAR_SURFACE_AREA>
86.79

> <JCHEM_REFRACTIVITY>
128.60410000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{3-[bis(2-hydroxy-2-phenylethyl)amino]butyl}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247637
     RDKit          3D
p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide
 64 66  0  0  0  0  0  0  0  0999 V2000
    0.7290    2.2223   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    0.9298   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    0.9955    1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    1.5012    1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    0.7483    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679    1.1381   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1195    0.4424   -0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -0.6557   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8104   -1.3746   -0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3898   -2.5116   -0.3288 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -0.9646   -2.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538   -1.0345    0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139   -0.3397    1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219    0.3188   -0.5579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.0717    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452    0.9647   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4672    1.2269   -1.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930    1.9904    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1540    2.1528    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9153    3.0621    1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687    3.8544    2.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9313    3.7226    2.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004    2.7821    1.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832   -0.4974   -1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484   -1.5022   -1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -2.1427   -3.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131   -2.6368   -0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446   -3.7883   -1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469   -4.8653   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878   -4.7542    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555   -3.6461    1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838   -2.5769    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434    2.2585   -1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    2.3194   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590    3.1125   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4153    0.2266   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    0.0303    1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344    1.7211    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593    1.4878    2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339    2.5645    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903    1.9872   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586    0.7243   -1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090   -2.9509    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2425   -2.9329   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5486   -1.8768    1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637   -0.6137    2.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322    2.1708   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010    0.9248    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5281    0.0041    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930    1.9944   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6020    1.5023   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9732    3.1593    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8887    4.5505    2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4109    4.3094    2.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390    2.6886    1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753    0.0786   -2.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -1.0887   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895   -1.1739   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097   -2.4954   -3.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261   -3.8453   -2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084   -5.7721   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754   -5.5806    1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -3.6028    2.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053   -1.7152    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 14 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 13  5  1  0
 23 18  1  0
 32 27  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  6 41  1  0
  7 42  1  0
 10 43  1  0
 10 44  1  0
 12 45  1  0
 13 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  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      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -2.667   3.080   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    2   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   16                                                            
CONECT   24   14   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   25                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0247637
HETATM    1  C1  UNL     1       0.729   2.222  -1.100  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.710   0.930  -0.371  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.072   0.996   1.080  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.418   1.501   1.405  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.542   0.748   0.854  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.068   1.138  -0.364  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.120   0.442  -0.921  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.691  -0.656  -0.306  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.810  -1.375  -0.929  1.00  0.00           C  
HETATM   10  N1  UNL     1       7.390  -2.512  -0.329  1.00  0.00           N  
HETATM   11  O1  UNL     1       7.262  -0.965  -2.024  1.00  0.00           O  
HETATM   12  C10 UNL     1       5.154  -1.035   0.914  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.114  -0.340   1.455  1.00  0.00           C  
HETATM   14  N2  UNL     1      -0.622   0.319  -0.558  1.00  0.00           N  
HETATM   15  C12 UNL     1      -1.624   1.072   0.008  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.045   0.965  -0.238  1.00  0.00           C  
HETATM   17  O2  UNL     1      -3.467   1.227  -1.542  1.00  0.00           O  
HETATM   18  C14 UNL     1      -3.793   1.990   0.587  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.154   2.153   0.379  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.915   3.062   1.072  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.269   3.854   2.030  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.931   3.723   2.261  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.200   2.782   1.530  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.683  -0.497  -1.666  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.748  -1.502  -1.855  1.00  0.00           C  
HETATM   26  O3  UNL     1      -1.526  -2.143  -3.137  1.00  0.00           O  
HETATM   27  C22 UNL     1      -1.713  -2.637  -0.867  1.00  0.00           C  
HETATM   28  C23 UNL     1      -2.445  -3.788  -1.139  1.00  0.00           C  
HETATM   29  C24 UNL     1      -2.447  -4.865  -0.277  1.00  0.00           C  
HETATM   30  C25 UNL     1      -1.688  -4.754   0.876  1.00  0.00           C  
HETATM   31  C26 UNL     1      -0.955  -3.646   1.184  1.00  0.00           C  
HETATM   32  C27 UNL     1      -0.984  -2.577   0.280  1.00  0.00           C  
HETATM   33  H1  UNL     1       1.543   2.259  -1.858  1.00  0.00           H  
HETATM   34  H2  UNL     1      -0.199   2.319  -1.700  1.00  0.00           H  
HETATM   35  H3  UNL     1       0.759   3.112  -0.427  1.00  0.00           H  
HETATM   36  H4  UNL     1       1.415   0.227  -0.855  1.00  0.00           H  
HETATM   37  H5  UNL     1       0.815   0.030   1.561  1.00  0.00           H  
HETATM   38  H6  UNL     1       0.334   1.721   1.549  1.00  0.00           H  
HETATM   39  H7  UNL     1       2.559   1.488   2.528  1.00  0.00           H  
HETATM   40  H8  UNL     1       2.534   2.565   1.120  1.00  0.00           H  
HETATM   41  H9  UNL     1       3.690   1.987  -0.917  1.00  0.00           H  
HETATM   42  H10 UNL     1       5.559   0.724  -1.879  1.00  0.00           H  
HETATM   43  H11 UNL     1       7.009  -2.951   0.559  1.00  0.00           H  
HETATM   44  H12 UNL     1       8.243  -2.933  -0.799  1.00  0.00           H  
HETATM   45  H13 UNL     1       5.549  -1.877   1.446  1.00  0.00           H  
HETATM   46  H14 UNL     1       3.664  -0.614   2.424  1.00  0.00           H  
HETATM   47  H15 UNL     1      -1.332   2.171  -0.070  1.00  0.00           H  
HETATM   48  H16 UNL     1      -1.501   0.925   1.159  1.00  0.00           H  
HETATM   49  H17 UNL     1      -3.528   0.004   0.067  1.00  0.00           H  
HETATM   50  H18 UNL     1      -2.993   1.994  -1.942  1.00  0.00           H  
HETATM   51  H19 UNL     1      -5.602   1.502  -0.387  1.00  0.00           H  
HETATM   52  H20 UNL     1      -6.973   3.159   0.884  1.00  0.00           H  
HETATM   53  H21 UNL     1      -5.889   4.550   2.551  1.00  0.00           H  
HETATM   54  H22 UNL     1      -3.411   4.309   2.983  1.00  0.00           H  
HETATM   55  H23 UNL     1      -2.139   2.689   1.715  1.00  0.00           H  
HETATM   56  H24 UNL     1      -0.575   0.079  -2.663  1.00  0.00           H  
HETATM   57  H25 UNL     1       0.301  -1.089  -1.699  1.00  0.00           H  
HETATM   58  H26 UNL     1      -2.790  -1.174  -1.854  1.00  0.00           H  
HETATM   59  H27 UNL     1      -2.410  -2.495  -3.446  1.00  0.00           H  
HETATM   60  H28 UNL     1      -3.026  -3.845  -2.044  1.00  0.00           H  
HETATM   61  H29 UNL     1      -3.008  -5.772  -0.469  1.00  0.00           H  
HETATM   62  H30 UNL     1      -1.675  -5.581   1.562  1.00  0.00           H  
HETATM   63  H31 UNL     1      -0.387  -3.603   2.082  1.00  0.00           H  
HETATM   64  H32 UNL     1      -0.405  -1.715   0.529  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   14   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6    6   13
CONECT    6    7   41
CONECT    7    8    8   42
CONECT    8    9   12
CONECT    9   10   11   11
CONECT   10   43   44
CONECT   12   13   13   45
CONECT   13   46
CONECT   14   15   24
CONECT   15   16   47   48
CONECT   16   17   18   49
CONECT   17   50
CONECT   18   19   19   23
CONECT   19   20   51
CONECT   20   21   21   52
CONECT   21   22   53
CONECT   22   23   23   54
CONECT   23   55
CONECT   24   25   56   57
CONECT   25   26   27   58
CONECT   26   59
CONECT   27   28   28   32
CONECT   28   29   60
CONECT   29   30   30   61
CONECT   30   31   62
CONECT   31   32   32   63
CONECT   32   64
END

HMDB0247637
     RDKit          3D
p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide
 64 66  0  0  0  0  0  0  0  0999 V2000
    0.7290    2.2223   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    0.9298   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    0.9955    1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    1.5012    1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    0.7483    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679    1.1381   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1195    0.4424   -0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -0.6557   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8104   -1.3746   -0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3898   -2.5116   -0.3288 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -0.9646   -2.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538   -1.0345    0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139   -0.3397    1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219    0.3188   -0.5579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.0717    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452    0.9647   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4672    1.2269   -1.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930    1.9904    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1540    2.1528    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9153    3.0621    1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687    3.8544    2.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9313    3.7226    2.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004    2.7821    1.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832   -0.4974   -1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484   -1.5022   -1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -2.1427   -3.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131   -2.6368   -0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446   -3.7883   -1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469   -4.8653   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878   -4.7542    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555   -3.6461    1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838   -2.5769    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434    2.2585   -1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    2.3194   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590    3.1125   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4153    0.2266   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    0.0303    1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344    1.7211    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593    1.4878    2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339    2.5645    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903    1.9872   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586    0.7243   -1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090   -2.9509    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2425   -2.9329   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5486   -1.8768    1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637   -0.6137    2.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322    2.1708   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010    0.9248    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5281    0.0041    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930    1.9944   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6020    1.5023   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9732    3.1593    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8887    4.5505    2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4109    4.3094    2.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390    2.6886    1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753    0.0786   -2.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -1.0887   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895   -1.1739   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097   -2.4954   -3.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261   -3.8453   -2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084   -5.7721   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754   -5.5806    1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -3.6028    2.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053   -1.7152    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 14 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 13  5  1  0
 23 18  1  0
 32 27  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  6 41  1  0
  7 42  1  0
 10 43  1  0
 10 44  1  0
 12 45  1  0
 13 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
p-[(R)-3-[Bis-[(R)-b-hydroxyphenethyl]amino]butyl]benzamide	Generator
p-[(R)-3-[Bis-[(R)-β-hydroxyphenethyl]amino]butyl]benzamide	Generator
4-(3-(Bis(beta-hydroxyphenethyl)amino)butyl)benzamide	HMDB
Maleate OF ro 16-8714	HMDB

Chemical Formula

C₂₇H₃₂N₂O₃

Average Molecular Weight

432.564

Monoisotopic Molecular Weight

432.241292898

IUPAC Name

4-{3-[bis(2-hydroxy-2-phenylethyl)amino]butyl}benzamide

Traditional Name

4-{3-[bis(2-hydroxy-2-phenylethyl)amino]butyl}benzamide

CAS Registry Number

Not Available

SMILES

CC(CCC1=CC=C(C=C1)C(N)=O)N(CC(O)C1=CC=CC=C1)CC(O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C27H32N2O3/c1-20(12-13-21-14-16-24(17-15-21)27(28)32)29(18-25(30)22-8-4-2-5-9-22)19-26(31)23-10-6-3-7-11-23/h2-11,14-17,20,25-26,30-31H,12-13,18-19H2,1H3,(H2,28,32)

InChI Key

OPPQEWZOPDBGAS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzamides

Alternative Parents

Substituents

Benzamide
Benzoyl
Aralkylamine
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Primary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
1,2-aminoalcohol
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
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	3.3	ALOGPS
logP	4.1	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.76	ChemAxon
pKa (Strongest Basic)	9.47	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.79 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	128.6 m³·mol⁻¹	ChemAxon
Polarizability	49.42 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	199.562	30932474
DeepCCS	[M-H]-	197.167	30932474
DeepCCS	[M-2H]-	230.27	30932474
DeepCCS	[M+Na]+	205.573	30932474
AllCCS	[M+H]+	210.4	32859911
AllCCS	[M+H-H2O]+	208.1	32859911
AllCCS	[M+NH4]+	212.6	32859911
AllCCS	[M+Na]+	213.2	32859911
AllCCS	[M-H]-	204.8	32859911
AllCCS	[M+Na-2H]-	205.6	32859911
AllCCS	[M+HCOO]-	206.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.3312 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.86 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1536.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	195.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	197.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	97.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	392.2 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	432.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	339.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	928.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	400.8 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	958.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	260.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	334.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	259.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	332.2 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	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide	CC(CCC1=CC=C(C=C1)C(N)=O)N(CC(O)C1=CC=CC=C1)CC(O)C1=CC=CC=C1	4715.3	Standard polar	33892256
p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide	CC(CCC1=CC=C(C=C1)C(N)=O)N(CC(O)C1=CC=CC=C1)CC(O)C1=CC=CC=C1	3041.0	Standard non polar	33892256
p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide	CC(CCC1=CC=C(C=C1)C(N)=O)N(CC(O)C1=CC=CC=C1)CC(O)C1=CC=CC=C1	3992.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide,3TMS,isomer #1	CC(CCC1=CC=C(C(=O)N[Si](C)(C)C)C=C1)N(CC(O[Si](C)(C)C)C1=CC=CC=C1)CC(O[Si](C)(C)C)C1=CC=CC=C1	3628.4	Semi standard non polar	33892256
p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide,3TMS,isomer #1	CC(CCC1=CC=C(C(=O)N[Si](C)(C)C)C=C1)N(CC(O[Si](C)(C)C)C1=CC=CC=C1)CC(O[Si](C)(C)C)C1=CC=CC=C1	3251.2	Standard non polar	33892256
p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide,3TMS,isomer #1	CC(CCC1=CC=C(C(=O)N[Si](C)(C)C)C=C1)N(CC(O[Si](C)(C)C)C1=CC=CC=C1)CC(O[Si](C)(C)C)C1=CC=CC=C1	4193.4	Standard polar	33892256
p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide,3TMS,isomer #2	CC(CCC1=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(O)C1=CC=CC=C1)CC(O[Si](C)(C)C)C1=CC=CC=C1	3679.7	Semi standard non polar	33892256
p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide,3TMS,isomer #2	CC(CCC1=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(O)C1=CC=CC=C1)CC(O[Si](C)(C)C)C1=CC=CC=C1	3321.1	Standard non polar	33892256
p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide,3TMS,isomer #2	CC(CCC1=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(O)C1=CC=CC=C1)CC(O[Si](C)(C)C)C1=CC=CC=C1	4302.0	Standard polar	33892256
p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide,4TMS,isomer #1	CC(CCC1=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(O[Si](C)(C)C)C1=CC=CC=C1)CC(O[Si](C)(C)C)C1=CC=CC=C1	3615.1	Semi standard non polar	33892256
p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide,4TMS,isomer #1	CC(CCC1=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(O[Si](C)(C)C)C1=CC=CC=C1)CC(O[Si](C)(C)C)C1=CC=CC=C1	3235.9	Standard non polar	33892256
p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide,4TMS,isomer #1	CC(CCC1=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(O[Si](C)(C)C)C1=CC=CC=C1)CC(O[Si](C)(C)C)C1=CC=CC=C1	4033.9	Standard polar	33892256
p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide,3TBDMS,isomer #1	CC(CCC1=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	4227.7	Semi standard non polar	33892256
p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide,3TBDMS,isomer #1	CC(CCC1=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3849.4	Standard non polar	33892256
p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide,3TBDMS,isomer #1	CC(CCC1=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	4348.4	Standard polar	33892256
p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide,3TBDMS,isomer #2	CC(CCC1=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)N(CC(O)C1=CC=CC=C1)CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	4281.8	Semi standard non polar	33892256
p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide,3TBDMS,isomer #2	CC(CCC1=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)N(CC(O)C1=CC=CC=C1)CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3882.1	Standard non polar	33892256
p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide,3TBDMS,isomer #2	CC(CCC1=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)N(CC(O)C1=CC=CC=C1)CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	4407.3	Standard polar	33892256
p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide,4TBDMS,isomer #1	CC(CCC1=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	4390.6	Semi standard non polar	33892256
p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide,4TBDMS,isomer #1	CC(CCC1=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3965.1	Standard non polar	33892256
p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide,4TBDMS,isomer #1	CC(CCC1=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	4206.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0921200000-5eef7fce0b68b6692670	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide GC-MS (TBDMS_2_3) - 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 - p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide 10V, Positive-QTOF	splash10-017i-0612900000-9555052818573951d41c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide 20V, Positive-QTOF	splash10-0002-1936200000-5c2bc6f6dad056a71ddd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide 40V, Positive-QTOF	splash10-001v-5961000000-abea2f4a51276abb6062	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide 10V, Negative-QTOF	splash10-03xr-0097200000-3eadb0358429b234e6bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide 20V, Negative-QTOF	splash10-01b9-2295100000-c8178321d2218dde0e52	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide 40V, Negative-QTOF	splash10-0f96-7392100000-a59f2624f33e1a83b0d7	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

128966

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146200

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 p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide (HMDB0247637)

MOL for HMDB0247637 (p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide)

3D MOL for HMDB0247637 (p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide)

3D SDF for HMDB0247637 (p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide)

3D-SDF for HMDB0247637 (p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide)

PDB for HMDB0247637 (p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide)

3D PDB for HMDB0247637 (p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide)

SMILES for HMDB0247637 (p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide)

INCHI for HMDB0247637 (p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide)

Structure for HMDB0247637 (p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide)

3D Structure for HMDB0247637 (p-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra