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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:10:17 UTC

Update Date

2021-09-26 22:58:04 UTC

HMDB ID

HMDB0248016

Secondary Accession Numbers

None

Metabolite Identification

Common Name

AdipoRon

Description

AdipoRon belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Based on a literature review a significant number of articles have been published on AdipoRon. This compound has been identified in human blood as reported by (PMID: 31557052 ). Adiporon is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically AdipoRon 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


  Mrv1652309112103102D          

 32 35  0  0  0  0            999 V2000
    0.0000   -1.6500    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   -2.8875    0.0000 N   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
   -1.4289   -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   -0.4125    0.0000 N   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
   -2.1434   -0.4125    0.0000 O   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
   -2.1434    1.2375    0.0000 O   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
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   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
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   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
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
M  END

HMDB0248016
     RDKit          3D
AdipoRon
 60 63  0  0  0  0  0  0  0  0999 V2000
   -0.2870   -2.8308   -1.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -1.8957   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235   -1.5817   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218   -0.5073    0.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705   -0.0380    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190    1.0074    1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501    1.4975    1.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970    0.9189    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6237    1.3905    1.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8647    1.9204    2.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7601    1.2834    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0525    1.1709    1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662    1.0795    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0139    1.0987   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7574    1.2085   -1.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6507    1.2993   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   -0.1259    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -0.6119   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991   -1.1446   -0.3959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3867   -1.4873   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079   -0.2830   -1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5763   -0.4804   -1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2088   -1.3918   -0.5024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5972   -1.2537   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0121    0.0238    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0316    0.1455    1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4189    1.3365    2.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7854    2.4001    1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7764    2.3102    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3862    1.1123   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4761   -2.3055    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942   -1.8589    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -1.3080   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672   -2.4842   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    1.4748    1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035    2.3128    2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1569    1.1569    2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1748    0.9915    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9027    1.0252   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6710    1.2207   -2.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6650    1.3944   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218   -0.5989   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115   -1.4344   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189   -0.3698    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -2.3267   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723    0.5757   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432   -0.0474   -2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0559    0.5339   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7748   -0.7579   -2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1231   -1.4291   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9443   -2.1235    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7501   -0.6685    2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4365    1.4387    3.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0917    3.3406    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0642    3.1453   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3833    1.0531   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160   -3.2401   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0329   -2.6321    1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5923   -2.7008    1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701   -0.9494    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 23 31  1  0
 31 32  1  0
 18  5  1  0
 32 20  1  0
 16 11  1  0
 30 25  1  0
  3 33  1  0
  3 34  1  0
  6 35  1  0
  7 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 24 50  1  0
 24 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  1  0
M  END


  Mrv1652309112103102D          

 32 35  0  0  0  0            999 V2000
    0.0000   -1.6500    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   -2.8875    0.0000 N   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
   -1.4289   -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   -0.4125    0.0000 N   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
   -2.1434   -0.4125    0.0000 O   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
   -2.1434    1.2375    0.0000 O   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
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   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
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   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
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248016

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(COC1=CC=C(C=C1)C(=O)C1=CC=CC=C1)NC1CCN(CC2=CC=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C27H28N2O3/c30-26(28-24-15-17-29(18-16-24)19-21-7-3-1-4-8-21)20-32-25-13-11-23(12-14-25)27(31)22-9-5-2-6-10-22/h1-14,24H,15-20H2,(H,28,30)

> <INCHI_KEY>
SHHUPGSHGSNPDB-UHFFFAOYSA-N

> <FORMULA>
C27H28N2O3

> <MOLECULAR_WEIGHT>
428.532

> <EXACT_MASS>
428.20999277

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
47.67871321782431

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-benzoylphenoxy)-N-(1-benzylpiperidin-4-yl)acetamide

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
3.9209235923333337

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.772132389519964

> <JCHEM_PKA_STRONGEST_BASIC>
8.542945088052424

> <JCHEM_POLAR_SURFACE_AREA>
58.64000000000001

> <JCHEM_REFRACTIVITY>
125.96390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-benzoylphenoxy)-N-(1-benzylpiperidin-4-yl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248016
     RDKit          3D
AdipoRon
 60 63  0  0  0  0  0  0  0  0999 V2000
   -0.2870   -2.8308   -1.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -1.8957   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235   -1.5817   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218   -0.5073    0.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705   -0.0380    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190    1.0074    1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501    1.4975    1.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970    0.9189    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6237    1.3905    1.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8647    1.9204    2.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7601    1.2834    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0525    1.1709    1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662    1.0795    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0139    1.0987   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7574    1.2085   -1.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6507    1.2993   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   -0.1259    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -0.6119   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991   -1.1446   -0.3959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3867   -1.4873   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079   -0.2830   -1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5763   -0.4804   -1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2088   -1.3918   -0.5024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5972   -1.2537   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0121    0.0238    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0316    0.1455    1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4189    1.3365    2.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7854    2.4001    1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7764    2.3102    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3862    1.1123   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4761   -2.3055    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942   -1.8589    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -1.3080   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672   -2.4842   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    1.4748    1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035    2.3128    2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1569    1.1569    2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1748    0.9915    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9027    1.0252   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6710    1.2207   -2.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6650    1.3944   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218   -0.5989   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115   -1.4344   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189   -0.3698    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -2.3267   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723    0.5757   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432   -0.0474   -2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0559    0.5339   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7748   -0.7579   -2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1231   -1.4291   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9443   -2.1235    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7501   -0.6685    2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4365    1.4387    3.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0917    3.3406    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0642    3.1453   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3833    1.0531   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160   -3.2401   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0329   -2.6321    1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5923   -2.7008    1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701   -0.9494    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 23 31  1  0
 31 32  1  0
 18  5  1  0
 32 20  1  0
 16 11  1  0
 30 25  1  0
  3 33  1  0
  3 34  1  0
  6 35  1  0
  7 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 24 50  1  0
 24 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  10.780   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  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26    3   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0248016
HETATM    1  O1  UNL     1      -0.287  -2.831  -1.851  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.005  -1.896  -1.072  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.424  -1.582  -0.864  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.522  -0.507   0.043  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.771  -0.038   0.390  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.919   1.007   1.271  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.150   1.498   1.636  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.297   0.919   1.099  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.624   1.390   1.463  1.00  0.00           C  
HETATM   10  O3  UNL     1       6.865   1.920   2.585  1.00  0.00           O  
HETATM   11  C8  UNL     1       7.760   1.283   0.559  1.00  0.00           C  
HETATM   12  C9  UNL     1       9.053   1.171   1.057  1.00  0.00           C  
HETATM   13  C10 UNL     1      10.166   1.079   0.270  1.00  0.00           C  
HETATM   14  C11 UNL     1      10.014   1.099  -1.100  1.00  0.00           C  
HETATM   15  C12 UNL     1       8.757   1.208  -1.643  1.00  0.00           C  
HETATM   16  C13 UNL     1       7.651   1.299  -0.814  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.136  -0.126   0.220  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.894  -0.612  -0.142  1.00  0.00           C  
HETATM   19  N1  UNL     1      -0.999  -1.145  -0.396  1.00  0.00           N  
HETATM   20  C16 UNL     1      -2.387  -1.487  -0.629  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.108  -0.283  -1.173  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.576  -0.480  -1.341  1.00  0.00           C  
HETATM   23  N2  UNL     1      -5.209  -1.392  -0.502  1.00  0.00           N  
HETATM   24  C19 UNL     1      -6.597  -1.254  -0.269  1.00  0.00           C  
HETATM   25  C20 UNL     1      -7.012   0.024   0.342  1.00  0.00           C  
HETATM   26  C21 UNL     1      -7.032   0.145   1.712  1.00  0.00           C  
HETATM   27  C22 UNL     1      -7.419   1.336   2.316  1.00  0.00           C  
HETATM   28  C23 UNL     1      -7.785   2.400   1.521  1.00  0.00           C  
HETATM   29  C24 UNL     1      -7.776   2.310   0.157  1.00  0.00           C  
HETATM   30  C25 UNL     1      -7.386   1.112  -0.410  1.00  0.00           C  
HETATM   31  C26 UNL     1      -4.476  -2.306   0.259  1.00  0.00           C  
HETATM   32  C27 UNL     1      -3.094  -1.859   0.675  1.00  0.00           C  
HETATM   33  H1  UNL     1       1.883  -1.308  -1.849  1.00  0.00           H  
HETATM   34  H2  UNL     1       1.967  -2.484  -0.463  1.00  0.00           H  
HETATM   35  H3  UNL     1       2.039   1.475   1.703  1.00  0.00           H  
HETATM   36  H4  UNL     1       4.304   2.313   2.321  1.00  0.00           H  
HETATM   37  H5  UNL     1       9.157   1.157   2.146  1.00  0.00           H  
HETATM   38  H6  UNL     1      11.175   0.991   0.707  1.00  0.00           H  
HETATM   39  H7  UNL     1      10.903   1.025  -1.723  1.00  0.00           H  
HETATM   40  H8  UNL     1       8.671   1.221  -2.716  1.00  0.00           H  
HETATM   41  H9  UNL     1       6.665   1.394  -1.277  1.00  0.00           H  
HETATM   42  H10 UNL     1       6.022  -0.599  -0.205  1.00  0.00           H  
HETATM   43  H11 UNL     1       3.812  -1.434  -0.835  1.00  0.00           H  
HETATM   44  H12 UNL     1      -0.719  -0.370   0.248  1.00  0.00           H  
HETATM   45  H13 UNL     1      -2.479  -2.327  -1.330  1.00  0.00           H  
HETATM   46  H14 UNL     1      -2.872   0.576  -0.512  1.00  0.00           H  
HETATM   47  H15 UNL     1      -2.643  -0.047  -2.164  1.00  0.00           H  
HETATM   48  H16 UNL     1      -5.056   0.534  -1.230  1.00  0.00           H  
HETATM   49  H17 UNL     1      -4.775  -0.758  -2.418  1.00  0.00           H  
HETATM   50  H18 UNL     1      -7.123  -1.429  -1.254  1.00  0.00           H  
HETATM   51  H19 UNL     1      -6.944  -2.124   0.363  1.00  0.00           H  
HETATM   52  H20 UNL     1      -6.750  -0.669   2.386  1.00  0.00           H  
HETATM   53  H21 UNL     1      -7.436   1.439   3.381  1.00  0.00           H  
HETATM   54  H22 UNL     1      -8.092   3.341   1.973  1.00  0.00           H  
HETATM   55  H23 UNL     1      -8.064   3.145  -0.465  1.00  0.00           H  
HETATM   56  H24 UNL     1      -7.383   1.053  -1.480  1.00  0.00           H  
HETATM   57  H25 UNL     1      -4.316  -3.240  -0.357  1.00  0.00           H  
HETATM   58  H26 UNL     1      -5.033  -2.632   1.158  1.00  0.00           H  
HETATM   59  H27 UNL     1      -2.592  -2.701   1.180  1.00  0.00           H  
HETATM   60  H28 UNL     1      -3.170  -0.949   1.269  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   19
CONECT    3    4   33   34
CONECT    4    5
CONECT    5    6    6   18
CONECT    6    7   35
CONECT    7    8    8   36
CONECT    8    9   17
CONECT    9   10   10   11
CONECT   11   12   12   16
CONECT   12   13   37
CONECT   13   14   14   38
CONECT   14   15   39
CONECT   15   16   16   40
CONECT   16   41
CONECT   17   18   18   42
CONECT   18   43
CONECT   19   20   44
CONECT   20   21   32   45
CONECT   21   22   46   47
CONECT   22   23   48   49
CONECT   23   24   31
CONECT   24   25   50   51
CONECT   25   26   26   30
CONECT   26   27   52
CONECT   27   28   28   53
CONECT   28   29   54
CONECT   29   30   30   55
CONECT   30   56
CONECT   31   32   57   58
CONECT   32   59   60
END

HMDB0248016
     RDKit          3D
AdipoRon
 60 63  0  0  0  0  0  0  0  0999 V2000
   -0.2870   -2.8308   -1.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -1.8957   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235   -1.5817   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218   -0.5073    0.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705   -0.0380    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190    1.0074    1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501    1.4975    1.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970    0.9189    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6237    1.3905    1.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8647    1.9204    2.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7601    1.2834    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0525    1.1709    1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662    1.0795    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0139    1.0987   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7574    1.2085   -1.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6507    1.2993   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   -0.1259    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -0.6119   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991   -1.1446   -0.3959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3867   -1.4873   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079   -0.2830   -1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5763   -0.4804   -1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2088   -1.3918   -0.5024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5972   -1.2537   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0121    0.0238    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0316    0.1455    1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4189    1.3365    2.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7854    2.4001    1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7764    2.3102    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3862    1.1123   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4761   -2.3055    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942   -1.8589    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -1.3080   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672   -2.4842   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    1.4748    1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035    2.3128    2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1569    1.1569    2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1748    0.9915    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9027    1.0252   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6710    1.2207   -2.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6650    1.3944   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218   -0.5989   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115   -1.4344   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189   -0.3698    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -2.3267   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723    0.5757   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432   -0.0474   -2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0559    0.5339   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7748   -0.7579   -2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1231   -1.4291   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9443   -2.1235    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7501   -0.6685    2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4365    1.4387    3.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0917    3.3406    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0642    3.1453   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3833    1.0531   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160   -3.2401   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0329   -2.6321    1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5923   -2.7008    1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701   -0.9494    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0
  9 11  1  0
 11 12  2  0
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  8 17  1  0
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  2 19  1  0
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 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
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 28 29  1  0
 29 30  2  0
 23 31  1  0
 31 32  1  0
 18  5  1  0
 32 20  1  0
 16 11  1  0
 30 25  1  0
  3 33  1  0
  3 34  1  0
  6 35  1  0
  7 36  1  0
 12 37  1  0
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 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
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 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 24 50  1  0
 24 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₂₈N₂O₃

Average Molecular Weight

428.532

Monoisotopic Molecular Weight

428.20999277

IUPAC Name

2-(4-benzoylphenoxy)-N-(1-benzylpiperidin-4-yl)acetamide

Traditional Name

2-(4-benzoylphenoxy)-N-(1-benzylpiperidin-4-yl)acetamide

CAS Registry Number

Not Available

SMILES

O=C(COC1=CC=C(C=C1)C(=O)C1=CC=CC=C1)NC1CCN(CC2=CC=CC=C2)CC1

InChI Identifier

InChI=1S/C27H28N2O3/c30-26(28-24-15-17-29(18-16-24)19-21-7-3-1-4-8-21)20-32-25-13-11-23(12-14-25)27(31)22-9-5-2-6-10-22/h1-14,24H,15-20H2,(H,28,30)

InChI Key

SHHUPGSHGSNPDB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Aryl-phenylketone
Diphenylmethane
N-benzylpiperidine
Benzylpiperidine
Phenoxy compound
Benzoyl
Benzylamine
Aryl ketone
Phenol ether
Phenylmethylamine
Alkyl aryl ether
Aralkylamine
Piperidine
Amino acid or derivatives
Carboxamide group
Ketone
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Ether
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organic nitrogen compound
Amine
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	4.06	ALOGPS
logP	3.92	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	14.77	ChemAxon
pKa (Strongest Basic)	8.54	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.64 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	125.96 m³·mol⁻¹	ChemAxon
Polarizability	47.68 Å³	ChemAxon
Number of Rings	4	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]+	201.337	30932474
DeepCCS	[M-H]-	198.979	30932474
DeepCCS	[M-2H]-	232.467	30932474
DeepCCS	[M+Na]+	207.695	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
AdipoRon	O=C(COC1=CC=C(C=C1)C(=O)C1=CC=CC=C1)NC1CCN(CC2=CC=CC=C2)CC1	4792.9	Standard polar	33892256
AdipoRon	O=C(COC1=CC=C(C=C1)C(=O)C1=CC=CC=C1)NC1CCN(CC2=CC=CC=C2)CC1	3685.5	Standard non polar	33892256
AdipoRon	O=C(COC1=CC=C(C=C1)C(=O)C1=CC=CC=C1)NC1CCN(CC2=CC=CC=C2)CC1	4045.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
AdipoRon,1TMS,isomer #1	C[Si](C)(C)N(C(=O)COC1=CC=C(C(=O)C2=CC=CC=C2)C=C1)C1CCN(CC2=CC=CC=C2)CC1	3743.8	Semi standard non polar	33892256
AdipoRon,1TMS,isomer #1	C[Si](C)(C)N(C(=O)COC1=CC=C(C(=O)C2=CC=CC=C2)C=C1)C1CCN(CC2=CC=CC=C2)CC1	2121.3	Standard non polar	33892256
AdipoRon,1TMS,isomer #1	C[Si](C)(C)N(C(=O)COC1=CC=C(C(=O)C2=CC=CC=C2)C=C1)C1CCN(CC2=CC=CC=C2)CC1	4791.3	Standard polar	33892256
AdipoRon,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)COC1=CC=C(C(=O)C2=CC=CC=C2)C=C1)C1CCN(CC2=CC=CC=C2)CC1	3946.7	Semi standard non polar	33892256
AdipoRon,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)COC1=CC=C(C(=O)C2=CC=CC=C2)C=C1)C1CCN(CC2=CC=CC=C2)CC1	2294.2	Standard non polar	33892256
AdipoRon,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)COC1=CC=C(C(=O)C2=CC=CC=C2)C=C1)C1CCN(CC2=CC=CC=C2)CC1	4782.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - AdipoRon GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fkc-4933000000-44dfb36598051eb5dbbb	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AdipoRon GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AdipoRon 10V, Positive-QTOF	splash10-004i-0000900000-36b91ef0a5e62a0d2192	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AdipoRon 20V, Positive-QTOF	splash10-004i-1211900000-ce39ef4fd9e8de09cc91	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AdipoRon 40V, Positive-QTOF	splash10-0006-9200000000-de551a1e2811c3447bd2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AdipoRon 10V, Negative-QTOF	splash10-004i-0100900000-cbdde1b0323b8561ab01	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AdipoRon 20V, Negative-QTOF	splash10-004i-7651900000-dd35ef15e09e526a56e7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AdipoRon 40V, Negative-QTOF	splash10-0032-3910000000-0164bfc7e74c7262cfa9	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

11029953

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

AdipoRon

METLIN ID

Not Available

PubChem Compound

16307093

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 AdipoRon (HMDB0248016)

MOL for HMDB0248016 (AdipoRon)

3D MOL for HMDB0248016 (AdipoRon)

3D SDF for HMDB0248016 (AdipoRon)

3D-SDF for HMDB0248016 (AdipoRon)

PDB for HMDB0248016 (AdipoRon)

3D PDB for HMDB0248016 (AdipoRon)

SMILES for HMDB0248016 (AdipoRon)

INCHI for HMDB0248016 (AdipoRon)

Structure for HMDB0248016 (AdipoRon)

3D Structure for HMDB0248016 (AdipoRon)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra