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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:30:59 UTC

Update Date

2021-09-26 22:58:28 UTC

HMDB ID

HMDB0248270

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid

Description

4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid, also known as am 580 or CD 336, belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group. Based on a literature review a significant number of articles have been published on 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid 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


  Mrv0541 05041403302D          

 26 28  0  0  0  0            999 V2000
    3.3882    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    3.1070    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
   -2.1434    3.7125    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
   -2.1434    2.0625    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    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
    3.5724    2.0625    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
   -2.8579    3.3000    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 12 11  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  2  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  2  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 11  1  0  0  0  0
 21 17  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22 12  1  0  0  0  0
 22 18  1  0  0  0  0
 23 16  1  0  0  0  0
 23 19  1  0  0  0  0
 24 19  2  0  0  0  0
 25 20  1  0  0  0  0
 26 20  2  0  0  0  0
M  END

HMDB0248270
     RDKit          3D
4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}ben...
 51 53  0  0  0  0  0  0  0  0999 V2000
   -4.4744    1.6890   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0464    0.7696    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5436    1.4412    1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776   -0.5563   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353   -1.7344    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310   -1.6447   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442   -2.7987    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -1.9257   -1.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -0.3604    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -0.2289    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168    0.9647    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641    1.1006    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    2.1199    1.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944    0.1055   -0.0110 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9119    0.1344    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5930   -1.0484   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9574   -1.0831   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179    0.0454   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1624   -0.0008   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7472   -1.0694   -0.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8876    1.1362    0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430    1.2072    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498    1.2397    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911    2.0889    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9541    1.9576    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5697    0.7499    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0349    2.6765   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469    1.2324   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5762    1.7671   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344    2.5567    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825    1.2483    2.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6021    1.1809    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0293   -0.6826   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6089   -0.6132    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -1.9257    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3003   -2.6439   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7286   -3.0171   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740   -2.5861    1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813   -3.7029    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995   -2.9454   -1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156   -1.9871   -2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627   -1.1615   -2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600   -1.1180   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451   -0.7505   -0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974   -1.9477   -0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4781   -2.0270   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7311    1.9450   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5876    2.1174    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1814    2.2163    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836    3.0122    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398    2.8566    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  2  0
 11 24  2  0
 24 25  1  0
 25 26  2  0
 26  2  1  0
 26  9  1  0
 23 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
 10 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
M  END


  Mrv0541 05041403302D          

 26 28  0  0  0  0            999 V2000
    3.3882    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    3.1070    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
   -2.1434    3.7125    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
   -2.1434    2.0625    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    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
    3.5724    2.0625    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
   -2.8579    3.3000    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 12 11  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  2  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  2  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 11  1  0  0  0  0
 21 17  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22 12  1  0  0  0  0
 22 18  1  0  0  0  0
 23 16  1  0  0  0  0
 23 19  1  0  0  0  0
 24 19  2  0  0  0  0
 25 20  1  0  0  0  0
 26 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248270

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC(C)(C)C2=C1C=CC(=C2)C(=O)NC1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)

> <INCHI_KEY>
SZWKGOZKRMMLAJ-UHFFFAOYSA-N

> <FORMULA>
C22H25NO3

> <MOLECULAR_WEIGHT>
351.4388

> <EXACT_MASS>
351.183443671

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.146916577020825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalene-2-amido)benzoic acid

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
5.349100168333335

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.307748149823311

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.153756722616292

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5898438568145923

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
104.37729999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-amido)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248270
     RDKit          3D
4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}ben...
 51 53  0  0  0  0  0  0  0  0999 V2000
   -4.4744    1.6890   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0464    0.7696    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5436    1.4412    1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776   -0.5563   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353   -1.7344    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310   -1.6447   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442   -2.7987    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -1.9257   -1.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -0.3604    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -0.2289    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168    0.9647    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641    1.1006    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    2.1199    1.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944    0.1055   -0.0110 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9119    0.1344    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5930   -1.0484   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9574   -1.0831   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179    0.0454   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1624   -0.0008   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7472   -1.0694   -0.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8876    1.1362    0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430    1.2072    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498    1.2397    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911    2.0889    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9541    1.9576    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5697    0.7499    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0349    2.6765   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469    1.2324   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5762    1.7671   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344    2.5567    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825    1.2483    2.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6021    1.1809    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0293   -0.6826   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6089   -0.6132    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -1.9257    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3003   -2.6439   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7286   -3.0171   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740   -2.5861    1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813   -3.7029    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995   -2.9454   -1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156   -1.9871   -2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627   -1.1615   -2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600   -1.1180   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451   -0.7505   -0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974   -1.9477   -0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4781   -2.0270   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7311    1.9450   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5876    2.1174    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1814    2.2163    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836    3.0122    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398    2.8566    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  2  0
 11 24  2  0
 24 25  1  0
 25 26  2  0
 26  2  1  0
 26  9  1  0
 23 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
 10 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   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   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   22                                                            
CONECT    5    8   14                                                       
CONECT    6    9   14                                                       
CONECT    7   10   15                                                       
CONECT    8    5   16                                                       
CONECT    9    6   16                                                       
CONECT   10    7   17                                                       
CONECT   11   12   21                                                       
CONECT   12   11   22                                                       
CONECT   13   15   18                                                       
CONECT   14    5    6   20                                                  
CONECT   15    7   13   19                                                  
CONECT   16    8    9   23                                                  
CONECT   17   10   18   21                                                  
CONECT   18   13   17   22                                                  
CONECT   19   15   23   24                                                  
CONECT   20   14   25   26                                                  
CONECT   21    1    2   11   17                                             
CONECT   22    3    4   12   18                                             
CONECT   23   16   19                                                       
CONECT   24   19                                                            
CONECT   25   20                                                            
CONECT   26   20                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0248270
HETATM    1  C1  UNL     1      -4.474   1.689  -0.954  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.046   0.770   0.197  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.544   1.441   1.467  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.678  -0.556  -0.039  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.835  -1.734   0.301  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.431  -1.645  -0.255  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.644  -2.799   0.367  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.478  -1.926  -1.748  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.791  -0.360   0.052  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.412  -0.229   0.141  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.217   0.965   0.428  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.664   1.101   0.513  1.00  0.00           C  
HETATM   13  O1  UNL     1       2.106   2.120   1.061  1.00  0.00           O  
HETATM   14  N1  UNL     1       2.494   0.106  -0.011  1.00  0.00           N  
HETATM   15  C13 UNL     1       3.912   0.134   0.012  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.593  -1.048  -0.266  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.957  -1.083  -0.276  1.00  0.00           C  
HETATM   18  C16 UNL     1       6.718   0.045  -0.012  1.00  0.00           C  
HETATM   19  C17 UNL     1       8.162  -0.001  -0.024  1.00  0.00           C  
HETATM   20  O2  UNL     1       8.747  -1.069  -0.275  1.00  0.00           O  
HETATM   21  O3  UNL     1       8.888   1.136   0.243  1.00  0.00           O  
HETATM   22  C18 UNL     1       6.043   1.207   0.262  1.00  0.00           C  
HETATM   23  C19 UNL     1       4.650   1.240   0.271  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.591   2.089   0.636  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.954   1.958   0.547  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.570   0.750   0.258  1.00  0.00           C  
HETATM   27  H1  UNL     1      -4.035   2.677  -0.775  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.147   1.232  -1.929  1.00  0.00           H  
HETATM   29  H3  UNL     1      -5.576   1.767  -0.886  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.534   2.557   1.326  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.882   1.248   2.333  1.00  0.00           H  
HETATM   32  H6  UNL     1      -5.602   1.181   1.658  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.029  -0.683  -1.104  1.00  0.00           H  
HETATM   34  H8  UNL     1      -5.609  -0.613   0.569  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.783  -1.926   1.410  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.300  -2.644  -0.134  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.729  -3.017  -0.245  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.374  -2.586   1.421  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.281  -3.703   0.283  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.900  -2.945  -1.857  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.416  -1.987  -2.106  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.063  -1.161  -2.292  1.00  0.00           H  
HETATM   43  H17 UNL     1       0.160  -1.118  -0.022  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.045  -0.750  -0.479  1.00  0.00           H  
HETATM   45  H19 UNL     1       3.997  -1.948  -0.476  1.00  0.00           H  
HETATM   46  H20 UNL     1       6.478  -2.027  -0.498  1.00  0.00           H  
HETATM   47  H21 UNL     1       8.731   1.945  -0.358  1.00  0.00           H  
HETATM   48  H22 UNL     1       6.588   2.117   0.475  1.00  0.00           H  
HETATM   49  H23 UNL     1       4.181   2.216   0.489  1.00  0.00           H  
HETATM   50  H24 UNL     1      -0.084   3.012   0.858  1.00  0.00           H  
HETATM   51  H25 UNL     1      -2.540   2.857   0.716  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4   26
CONECT    3   30   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7    8    9
CONECT    7   37   38   39
CONECT    8   40   41   42
CONECT    9   10   10   26
CONECT   10   11   43
CONECT   11   12   24   24
CONECT   12   13   13   14
CONECT   14   15   44
CONECT   15   16   16   23
CONECT   16   17   45
CONECT   17   18   18   46
CONECT   18   19   22
CONECT   19   20   20   21
CONECT   21   47
CONECT   22   23   23   48
CONECT   23   49
CONECT   24   25   50
CONECT   25   26   26   51
END

HMDB0248270
     RDKit          3D
4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}ben...
 51 53  0  0  0  0  0  0  0  0999 V2000
   -4.4744    1.6890   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0464    0.7696    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5436    1.4412    1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776   -0.5563   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353   -1.7344    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310   -1.6447   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442   -2.7987    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -1.9257   -1.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -0.3604    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -0.2289    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168    0.9647    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641    1.1006    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    2.1199    1.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944    0.1055   -0.0110 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9119    0.1344    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5930   -1.0484   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9574   -1.0831   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179    0.0454   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1624   -0.0008   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7472   -1.0694   -0.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8876    1.1362    0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430    1.2072    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498    1.2397    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911    2.0889    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9541    1.9576    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5697    0.7499    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0349    2.6765   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469    1.2324   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5762    1.7671   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344    2.5567    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825    1.2483    2.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6021    1.1809    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0293   -0.6826   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6089   -0.6132    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -1.9257    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3003   -2.6439   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7286   -3.0171   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740   -2.5861    1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813   -3.7029    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995   -2.9454   -1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156   -1.9871   -2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627   -1.1615   -2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600   -1.1180   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451   -0.7505   -0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974   -1.9477   -0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4781   -2.0270   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7311    1.9450   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5876    2.1174    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1814    2.2163    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836    3.0122    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398    2.8566    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  2  0
 11 24  2  0
 24 25  1  0
 25 26  2  0
 26  2  1  0
 26  9  1  0
 23 15  1  0
  1 27  1  0
  1 28  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Am 580	ChEBI
AM-580	ChEBI
AM580	ChEBI
CD 336	ChEBI
CD-336	ChEBI
4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoate	Generator

Chemical Formula

C₂₂H₂₅NO₃

Average Molecular Weight

351.4388

Monoisotopic Molecular Weight

351.183443671

IUPAC Name

4-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalene-2-amido)benzoic acid

Traditional Name

4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-amido)benzoic acid

CAS Registry Number

Not Available

SMILES

CC1(C)CCC(C)(C)C2=C1C=CC(=C2)C(=O)NC1=CC=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)

InChI Key

SZWKGOZKRMMLAJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Aromatic anilides

Alternative Parents

Substituents

Aromatic anilide
2-naphthalenecarboxylic acid or derivatives
2-naphthalenecarboxamide
Tetralin
Benzoic acid or derivatives
Benzoic acid
Benzoyl
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

amidobenzoic acid (CHEBI:64210 )
tetralins (CHEBI:64210 )

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	5.08	ALOGPS
logP	5.35	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.15	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	104.38 m³·mol⁻¹	ChemAxon
Polarizability	40.15 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	192.38	30932474
DeepCCS	[M-H]-	190.022	30932474
DeepCCS	[M-2H]-	224.146	30932474
DeepCCS	[M+Na]+	199.374	30932474
AllCCS	[M+H]+	187.3	32859911
AllCCS	[M+H-H2O]+	184.5	32859911
AllCCS	[M+NH4]+	190.0	32859911
AllCCS	[M+Na]+	190.7	32859911
AllCCS	[M-H]-	191.5	32859911
AllCCS	[M+Na-2H]-	191.3	32859911
AllCCS	[M+HCOO]-	191.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid	CC1(C)CCC(C)(C)C2=C1C=CC(=C2)C(=O)NC1=CC=C(C=C1)C(O)=O	4271.6	Standard polar	33892256
4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid	CC1(C)CCC(C)(C)C2=C1C=CC(=C2)C(=O)NC1=CC=C(C=C1)C(O)=O	3068.6	Standard non polar	33892256
4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid	CC1(C)CCC(C)(C)C2=C1C=CC(=C2)C(=O)NC1=CC=C(C=C1)C(O)=O	3431.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid,2TMS,isomer #1	CC1(C)CCC(C)(C)C2=CC(C(=O)N(C3=CC=C(C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)=CC=C21	3015.7	Semi standard non polar	33892256
4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid,2TMS,isomer #1	CC1(C)CCC(C)(C)C2=CC(C(=O)N(C3=CC=C(C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)=CC=C21	2971.1	Standard non polar	33892256
4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid,2TMS,isomer #1	CC1(C)CCC(C)(C)C2=CC(C(=O)N(C3=CC=C(C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)=CC=C21	2935.4	Standard polar	33892256
4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid,2TBDMS,isomer #1	CC1(C)CCC(C)(C)C2=CC(C(=O)N(C3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)=CC=C21	3524.1	Semi standard non polar	33892256
4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid,2TBDMS,isomer #1	CC1(C)CCC(C)(C)C2=CC(C(=O)N(C3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)=CC=C21	3407.0	Standard non polar	33892256
4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid,2TBDMS,isomer #1	CC1(C)CCC(C)(C)C2=CC(C(=O)N(C3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)=CC=C21	3177.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kr-1869000000-2dbb52cf080ed1cbe4a2	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid 45V, Negative-QTOF	splash10-0pb9-0009000000-a2171ee809ca5a099d8c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid 60V, Negative-QTOF	splash10-0536-1159000000-083ac390010c7ac94439	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid 90V, Negative-QTOF	splash10-0006-5593000000-db08344df1a18245343a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid 75V, Negative-QTOF	splash10-0006-2294000000-f6234e2f36ee63b76774	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid 90V, Positive-QTOF	splash10-0006-5493000000-5018d9f4be9bb9a1f073	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid 90V, Positive-QTOF	splash10-066u-3900000000-db7844abf1a0c0194833	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid 60V, Positive-QTOF	splash10-014i-1790000000-3c004290857648b1c2e7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid 75V, Positive-QTOF	splash10-0led-2920000000-7cdf9ce939ef664591f4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid 45V, Positive-QTOF	splash10-014i-0490000000-78d7f248274dc0f15b00	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid 60V, Positive-QTOF	splash10-014i-1790000000-a4fc8d2dea8cb1944ad7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid 15V, Positive-QTOF	splash10-0udi-0009000000-c2fe4a6f18b9591158f9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid 30V, Positive-QTOF	splash10-0udi-0249000000-56f6ff6d2105ffb5e30f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid 75V, Positive-QTOF	splash10-0led-2920000000-af6bd7c59e0d73f2a031	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid 90V, Positive-QTOF	splash10-066u-3900000000-bac825ec3d65a700ec96	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid 30V, Negative-QTOF	splash10-0udi-0009000000-49504b6aaea385871d14	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid 15V, Negative-QTOF	splash10-0udi-0009000000-ec83dbd2ddb098d2d452	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid 10V, Positive-QTOF	splash10-0ue9-0129000000-7817d24fbc992673d9ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid 20V, Positive-QTOF	splash10-0159-1497000000-e35aef7fb72fe0276709	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid 40V, Positive-QTOF	splash10-014s-1910000000-6fd5cc61fd20656dfdda	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid 10V, Negative-QTOF	splash10-0udi-0009000000-3c09dd197a4418700466	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid 20V, Negative-QTOF	splash10-0pb9-0309000000-6f4bfa4fc52b6d1ba420	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid 40V, Negative-QTOF	splash10-00ku-4910000000-4ee8d062279343a6dce7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid 10V, Positive-QTOF	splash10-0udi-0029000000-2ebf34f1c3c1f4eae677	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid 20V, Positive-QTOF	splash10-0gx1-1489000000-c95bfd491b35c88adc5e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid 40V, Positive-QTOF	splash10-06dj-7950000000-b42a93ef2df230ae954d	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

2041

KEGG Compound ID

C15619

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2126

PDB ID

Not Available

ChEBI ID

64210

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 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid (HMDB0248270)

MOL for HMDB0248270 (4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid)

3D MOL for HMDB0248270 (4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid)

3D SDF for HMDB0248270 (4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid)

3D-SDF for HMDB0248270 (4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid)

PDB for HMDB0248270 (4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid)

3D PDB for HMDB0248270 (4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid)

SMILES for HMDB0248270 (4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid)

INCHI for HMDB0248270 (4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid)

Structure for HMDB0248270 (4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid)

3D Structure for HMDB0248270 (4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra