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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:03:06 UTC

Update Date

2021-09-26 22:57:50 UTC

HMDB ID

HMDB0247898

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Acemetacin

Description

Acemetacin, also known as rantudil or acemix, belongs to the class of organic compounds known as benzoylindoles. These are organic compounds containing an indole attached to a benzoyl moiety through the acyl group. Based on a literature review very few articles have been published on Acemetacin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Acemetacin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Acemetacin 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


  Mrv1572004221603132D          

 29 31  0  0  0  0            999 V2000
    0.8288    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239    4.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215    3.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776    3.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064    4.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    3.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    4.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198    3.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    3.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8269    4.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    4.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    3.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    3.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722    2.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118    5.1381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4483    2.5546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    2.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    3.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077    1.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    5.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 12  1  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  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  9  2  0  0  0  0
 16 10  1  0  0  0  0
 16 12  2  0  0  0  0
 17  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 18 17  2  0  0  0  0
 19 11  1  0  0  0  0
 20 10  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 12  1  0  0  0  0
 23 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 19  2  0  0  0  0
 25 19  1  0  0  0  0
 26 20  2  0  0  0  0
 27 21  2  0  0  0  0
 28  2  1  0  0  0  0
 28 15  1  0  0  0  0
 29 11  1  0  0  0  0
 29 20  1  0  0  0  0
M  END

HMDB0247898
     RDKit          3D
Acemetacin
 47 49  0  0  0  0  0  0  0  0999 V2000
   -2.5555    5.0448   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737    4.9361   -1.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    3.8023   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140    3.7542   -1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    2.6237   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915    1.5318   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    1.5669    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014    2.6962   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5489    0.3595    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8662   -0.1061    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849   -0.6312   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892   -1.6474   -0.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853   -0.0674   -0.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6634   -0.5907   -1.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0472   -1.9720   -1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848   -2.4602   -0.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8242   -2.7840   -2.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212   -0.4045    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566   -1.7961    1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145    0.3319    0.2192 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -0.0399    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951    0.7736   -0.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886   -1.2481    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -2.0390   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   -3.1860    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8887   -3.5828    1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7307   -5.0758    1.7369 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2693   -2.7939    2.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   -1.6397    1.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116    4.1006   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604    5.3993    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081    5.7742   -1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825    4.6274   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401    2.6821   -1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571    2.7115   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -0.8910    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826    0.7172    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5646    0.0135   -1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835   -0.6295   -2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6071   -3.7666   -2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003   -2.2203    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635   -1.7712    2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615   -2.4721    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812   -1.7263   -1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3205   -3.7856   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028   -3.1069    3.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397   -1.0127    2.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  9 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  8  3  1  0
 29 23  1  0
 20  6  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
 10 36  1  0
 10 37  1  0
 14 38  1  0
 14 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  1  0
 29 47  1  0
M  END


  Mrv1572004221603132D          

 29 31  0  0  0  0            999 V2000
    0.8288    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239    4.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215    3.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776    3.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064    4.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    3.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    4.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198    3.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    3.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8269    4.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    4.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    3.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    3.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722    2.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118    5.1381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4483    2.5546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    2.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    3.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077    1.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    5.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 12  1  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  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  9  2  0  0  0  0
 16 10  1  0  0  0  0
 16 12  2  0  0  0  0
 17  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 18 17  2  0  0  0  0
 19 11  1  0  0  0  0
 20 10  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 12  1  0  0  0  0
 23 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 19  2  0  0  0  0
 25 19  1  0  0  0  0
 26 20  2  0  0  0  0
 27 21  2  0  0  0  0
 28  2  1  0  0  0  0
 28 15  1  0  0  0  0
 29 11  1  0  0  0  0
 29 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247898

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)

> <INCHI_KEY>
FSQKKOOTNAMONP-UHFFFAOYSA-N

> <FORMULA>
C21H18ClNO6

> <MOLECULAR_WEIGHT>
415.83

> <EXACT_MASS>
415.082265

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
41.225578855789436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}oxy)acetic acid

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.153551744

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2567155421885516

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2657684705329646

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
105.66429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acemetacin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247898
     RDKit          3D
Acemetacin
 47 49  0  0  0  0  0  0  0  0999 V2000
   -2.5555    5.0448   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737    4.9361   -1.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    3.8023   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140    3.7542   -1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    2.6237   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915    1.5318   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    1.5669    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014    2.6962   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5489    0.3595    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8662   -0.1061    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849   -0.6312   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892   -1.6474   -0.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853   -0.0674   -0.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6634   -0.5907   -1.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0472   -1.9720   -1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848   -2.4602   -0.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8242   -2.7840   -2.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212   -0.4045    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566   -1.7961    1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145    0.3319    0.2192 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -0.0399    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951    0.7736   -0.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886   -1.2481    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -2.0390   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   -3.1860    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8887   -3.5828    1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7307   -5.0758    1.7369 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2693   -2.7939    2.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   -1.6397    1.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116    4.1006   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604    5.3993    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081    5.7742   -1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825    4.6274   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401    2.6821   -1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571    2.7115   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -0.8910    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826    0.7172    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5646    0.0135   -1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835   -0.6295   -2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6071   -3.7666   -2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003   -2.2203    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635   -1.7712    2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615   -2.4721    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812   -1.7263   -1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3205   -3.7856   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028   -3.1069    3.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397   -1.0127    2.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  9 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  8  3  1  0
 29 23  1  0
 20  6  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
 10 36  1  0
 10 37  1  0
 14 38  1  0
 14 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  1  0
 29 47  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       1.547   2.118   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.205   9.215   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.974   7.260   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.131   5.693   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.879   8.506   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.037   6.938   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.161   8.711   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.131   7.567   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.144   6.927   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.608   3.481   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.609   4.251   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.867   3.624   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.600   5.853   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.410   8.345   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.668   8.391   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.274   4.251   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.113   5.782   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.607   6.102   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.943   3.481   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.942   4.251   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.695   4.608   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0      -4.315   9.591   0.000  0.00  0.00          Cl+0
HETATM   23  N   UNK     0       0.837   4.769   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      11.276   4.251   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.943   1.941   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.942   5.791   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.321   3.201   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.698   9.536   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.275   3.481   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   28                                                            
CONECT    3    5   13                                                       
CONECT    4    6   13                                                       
CONECT    5    3   14                                                       
CONECT    6    4   14                                                       
CONECT    7    8   15                                                       
CONECT    8    7   18                                                       
CONECT    9   15   17                                                       
CONECT   10   16   20                                                       
CONECT   11   19   29                                                       
CONECT   12    1   16   23                                                  
CONECT   13    3    4   21                                                  
CONECT   14    5    6   22                                                  
CONECT   15    7    9   28                                                  
CONECT   16   10   12   17                                                  
CONECT   17    9   16   18                                                  
CONECT   18    8   17   23                                                  
CONECT   19   11   24   25                                                  
CONECT   20   10   26   29                                                  
CONECT   21   13   23   27                                                  
CONECT   22   14                                                            
CONECT   23   12   18   21                                                  
CONECT   24   19                                                            
CONECT   25   19                                                            
CONECT   26   20                                                            
CONECT   27   21                                                            
CONECT   28    2   15                                                       
CONECT   29   11   20                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0247898
HETATM    1  C1  UNL     1      -2.555   5.045  -0.944  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.174   4.936  -1.183  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.438   3.802  -0.849  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.914   3.754  -1.100  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.684   2.624  -0.774  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.091   1.532  -0.192  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.258   1.567   0.064  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.001   2.696  -0.266  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.549   0.360   0.640  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.866  -0.106   1.073  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.685  -0.631  -0.058  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.289  -1.647  -0.726  1.00  0.00           O  
HETATM   13  O3  UNL     1      -3.885  -0.067  -0.439  1.00  0.00           O  
HETATM   14  C11 UNL     1      -4.663  -0.591  -1.524  1.00  0.00           C  
HETATM   15  C12 UNL     1      -5.047  -1.972  -1.159  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.685  -2.460  -0.067  1.00  0.00           O  
HETATM   17  O5  UNL     1      -5.824  -2.784  -2.007  1.00  0.00           O  
HETATM   18  C13 UNL     1       0.621  -0.405   0.734  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.657  -1.796   1.285  1.00  0.00           C  
HETATM   20  N1  UNL     1       1.615   0.332   0.219  1.00  0.00           N  
HETATM   21  C15 UNL     1       2.976  -0.040   0.119  1.00  0.00           C  
HETATM   22  O6  UNL     1       3.795   0.774  -0.459  1.00  0.00           O  
HETATM   23  C16 UNL     1       3.589  -1.248   0.591  1.00  0.00           C  
HETATM   24  C17 UNL     1       4.213  -2.039  -0.389  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.848  -3.186   0.001  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.889  -3.583   1.343  1.00  0.00           C  
HETATM   27 CL1  UNL     1       5.731  -5.076   1.737  1.00  0.00          CL  
HETATM   28  C20 UNL     1       4.269  -2.794   2.298  1.00  0.00           C  
HETATM   29  C21 UNL     1       3.629  -1.640   1.908  1.00  0.00           C  
HETATM   30  H1  UNL     1      -3.112   4.101  -1.083  1.00  0.00           H  
HETATM   31  H2  UNL     1      -2.760   5.399   0.102  1.00  0.00           H  
HETATM   32  H3  UNL     1      -3.008   5.774  -1.670  1.00  0.00           H  
HETATM   33  H4  UNL     1       1.383   4.627  -1.565  1.00  0.00           H  
HETATM   34  H5  UNL     1       2.740   2.682  -1.009  1.00  0.00           H  
HETATM   35  H6  UNL     1      -2.057   2.712  -0.058  1.00  0.00           H  
HETATM   36  H7  UNL     1      -1.817  -0.891   1.870  1.00  0.00           H  
HETATM   37  H8  UNL     1      -2.483   0.717   1.532  1.00  0.00           H  
HETATM   38  H9  UNL     1      -5.565   0.013  -1.662  1.00  0.00           H  
HETATM   39  H10 UNL     1      -3.984  -0.630  -2.407  1.00  0.00           H  
HETATM   40  H11 UNL     1      -5.607  -3.767  -2.015  1.00  0.00           H  
HETATM   41  H12 UNL     1      -0.400  -2.220   1.242  1.00  0.00           H  
HETATM   42  H13 UNL     1       0.863  -1.771   2.368  1.00  0.00           H  
HETATM   43  H14 UNL     1       1.261  -2.472   0.681  1.00  0.00           H  
HETATM   44  H15 UNL     1       4.181  -1.726  -1.435  1.00  0.00           H  
HETATM   45  H16 UNL     1       5.320  -3.786  -0.748  1.00  0.00           H  
HETATM   46  H17 UNL     1       4.303  -3.107   3.344  1.00  0.00           H  
HETATM   47  H18 UNL     1       3.140  -1.013   2.636  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   33
CONECT    5    6    6   34
CONECT    6    7   20
CONECT    7    8    8    9
CONECT    8   35
CONECT    9   10   18   18
CONECT   10   11   36   37
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   38   39
CONECT   15   16   16   17
CONECT   17   40
CONECT   18   19   20
CONECT   19   41   42   43
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   24   29
CONECT   24   25   44
CONECT   25   26   26   45
CONECT   26   27   28
CONECT   28   29   29   46
CONECT   29   47
END

HMDB0247898
     RDKit          3D
Acemetacin
 47 49  0  0  0  0  0  0  0  0999 V2000
   -2.5555    5.0448   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737    4.9361   -1.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    3.8023   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140    3.7542   -1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    2.6237   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915    1.5318   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    1.5669    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014    2.6962   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5489    0.3595    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8662   -0.1061    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849   -0.6312   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892   -1.6474   -0.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853   -0.0674   -0.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6634   -0.5907   -1.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0472   -1.9720   -1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848   -2.4602   -0.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8242   -2.7840   -2.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212   -0.4045    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566   -1.7961    1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145    0.3319    0.2192 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -0.0399    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951    0.7736   -0.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886   -1.2481    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -2.0390   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   -3.1860    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8887   -3.5828    1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7307   -5.0758    1.7369 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2693   -2.7939    2.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   -1.6397    1.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116    4.1006   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604    5.3993    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081    5.7742   -1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825    4.6274   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401    2.6821   -1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571    2.7115   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -0.8910    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826    0.7172    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5646    0.0135   -1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835   -0.6295   -2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6071   -3.7666   -2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003   -2.2203    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635   -1.7712    2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615   -2.4721    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812   -1.7263   -1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3205   -3.7856   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028   -3.1069    3.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397   -1.0127    2.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  9 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  8  3  1  0
 29 23  1  0
 20  6  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
 10 36  1  0
 10 37  1  0
 14 38  1  0
 14 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  1  0
 29 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Acemetacina	ChEBI
Acemetacine	ChEBI
Acemetacinum	ChEBI
Acemix	ChEBI
Emflex	ChEBI
Indometacin carboxymethyl ester	ChEBI
Indometacin glycolic ester	ChEBI
Indomethacin carboxymethyl ester	ChEBI
Indomethacin glycolic ester	ChEBI
K 708	ChEBI
K-708	ChEBI
Rantudil	ChEBI
Solart	ChEBI
TV-1322	ChEBI
TVX 3322	ChEBI
Acemetacin intermuti	HMDB
Azeat	HMDB
Heumann brand OF acemetacin	HMDB
Intermuti brand OF acemetacin	HMDB
Docpharm brand OF acemetacin	HMDB
Europharma brand OF acemetacin	HMDB
Acemetadoc	HMDB
Acemetacin stada	HMDB
Azupharma brand OF acemetacin	HMDB
Acemetacin monohydrate	HMDB
Acemetacin heumann	HMDB
Oldan	HMDB
Stada brand OF acemetacin	HMDB
Acephlogont	HMDB
Rantodil	HMDB
Tropon brand OF acemetacin	HMDB
Bayer brand OF acemetacin	HMDB
Merck brand OF acemetacin	HMDB
Acemetacin von CT	HMDB
Mibe brand OF acemetacin	HMDB
Espledol	HMDB
Fher brand OF acemetacin	HMDB
Acemetacin sodium	HMDB
CT-Arzneimittel brand OF acemetacin	HMDB

Chemical Formula

C₂₁H₁₈ClNO₆

Average Molecular Weight

415.83

Monoisotopic Molecular Weight

415.082265

IUPAC Name

2-({2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}oxy)acetic acid

Traditional Name

acemetacin

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O

InChI Identifier

InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)

InChI Key

FSQKKOOTNAMONP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoylindoles. These are organic compounds containing an indole attached to a benzoyl moiety through the acyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Benzoylindoles

Direct Parent

Benzoylindoles

Alternative Parents

Substituents

Benzoylindole
Indole-3-acetic acid derivative
Indolecarboxylic acid derivative
4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
3-alkylindole
Benzoic acid or derivatives
Indole
Anisole
Benzoyl
Alkyl aryl ether
Chlorobenzene
Halobenzene
Benzenoid
Aryl chloride
Substituted pyrrole
Aryl halide
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Heteroaromatic compound
Pyrrole
Carboxylic acid ester
Azacycle
Carboxylic acid derivative
Carboxylic acid
Ether
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:31162 )
carboxylic ester (CHEBI:31162 )
monochlorobenzenes (CHEBI:31162 )
N-acylindole (CHEBI:31162 )
indol-3-yl carboxylic acid (CHEBI:31162 )

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	3.71	ALOGPS
logP	3.15	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	3.26	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	105.66 m³·mol⁻¹	ChemAxon
Polarizability	41.23 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]+	192.713	30932474
DeepCCS	[M-H]-	190.355	30932474
DeepCCS	[M-2H]-	223.857	30932474
DeepCCS	[M+Na]+	199.085	30932474
AllCCS	[M+H]+	194.3	32859911
AllCCS	[M+H-H2O]+	191.8	32859911
AllCCS	[M+NH4]+	196.6	32859911
AllCCS	[M+Na]+	197.2	32859911
AllCCS	[M-H]-	193.5	32859911
AllCCS	[M+Na-2H]-	193.3	32859911
AllCCS	[M+HCOO]-	193.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acemetacin	COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O	5248.7	Standard polar	33892256
Acemetacin	COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O	2970.4	Standard non polar	33892256
Acemetacin	COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O	3406.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Acemetacin GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-7935000000-5245aff5072776d67f55	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acemetacin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acemetacin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acemetacin GC-MS (TBDMS_1_1) - 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 - Acemetacin LC-ESI-qTof , Positive-QTOF	splash10-0690-1960000000-8c5ca483f0016c2028f6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acemetacin LC-ESI-qTof , Positive-QTOF	splash10-03dj-2960000000-d0ec945e4feb335c1288	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acemetacin LC-ESI-QFT , negative-QTOF	splash10-004i-9000000000-a88b981f972b7490041c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acemetacin LC-ESI-QFT , negative-QTOF	splash10-004i-9000000000-5022ac71b0218e05c255	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acemetacin LC-ESI-QFT , negative-QTOF	splash10-004i-9010000000-7313a9e1ea4e6eadd36a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acemetacin LC-ESI-QFT , negative-QTOF	splash10-004i-9010000000-06c9e0b7be55ee33883e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acemetacin LC-ESI-QFT , negative-QTOF	splash10-004i-9010000000-c018c587e277a577b1dc	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acemetacin LC-ESI-QFT , negative-QTOF	splash10-004i-9110000000-579c64350d45101c2939	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acemetacin LC-ESI-QTOF , positive-QTOF	splash10-014i-0210900000-e952722b47bc6f5bce93	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acemetacin LC-ESI-QTOF , positive-QTOF	splash10-000i-0900000000-c5202d3fb48f6df18dce	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acemetacin LC-ESI-QTOF , positive-QTOF	splash10-000i-0900000000-b5f7e4a388e86e743206	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acemetacin LC-ESI-QTOF , positive-QTOF	splash10-000i-0900000000-47ab4028894c896b53b3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acemetacin LC-ESI-QTOF , positive-QTOF	splash10-000i-0900000000-50c13e48179e8e0a0fb2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acemetacin LC-ESI-QFT , positive-QTOF	splash10-000i-0911000000-28e04265af736ccc17a9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acemetacin LC-ESI-QFT , positive-QTOF	splash10-000i-0900000000-85d2686103fd853155ba	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acemetacin LC-ESI-QFT , positive-QTOF	splash10-000i-0900000000-5add7b0f737e82efdd15	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acemetacin LC-ESI-QFT , positive-QTOF	splash10-000i-0900000000-095e5b098c5f7dd6bc5a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acemetacin LC-ESI-QFT , positive-QTOF	splash10-000i-0900000000-8939159ece125ac8a14b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acemetacin LC-ESI-QFT , positive-QTOF	splash10-002r-1900000000-f0f214f31c71a92a8b3d	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acemetacin 10V, Positive-QTOF	splash10-014i-1008900000-0ac8e397c3f26f32e315	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acemetacin 20V, Positive-QTOF	splash10-01ox-1009100000-08529d47d8b57f49fb3c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acemetacin 40V, Positive-QTOF	splash10-03di-5359000000-ccdb45a0d2640027265e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acemetacin 10V, Negative-QTOF	splash10-03dr-1008900000-fccee5c6d1d6cc42edf2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acemetacin 20V, Negative-QTOF	splash10-01ri-2109200000-d77a9c9a63607a240ff7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acemetacin 40V, Negative-QTOF	splash10-072i-5229000000-f6a112ce34e75d8d3dbf	2016-08-03	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

DB13783

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1904

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Acemetacin

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

31162

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 Acemetacin (HMDB0247898)

MOL for HMDB0247898 (Acemetacin)

3D MOL for HMDB0247898 (Acemetacin)

3D SDF for HMDB0247898 (Acemetacin)

3D-SDF for HMDB0247898 (Acemetacin)

PDB for HMDB0247898 (Acemetacin)

3D PDB for HMDB0247898 (Acemetacin)

SMILES for HMDB0247898 (Acemetacin)

INCHI for HMDB0247898 (Acemetacin)

Structure for HMDB0247898 (Acemetacin)

3D Structure for HMDB0247898 (Acemetacin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra