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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:10:35 UTC

Update Date

2021-09-26 22:59:11 UTC

HMDB ID

HMDB0248731

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Aurintricarboxylic acid

Description

aurintricarboxylic acid, also known as aluminon free acid or chrome violet CG free acid, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review a significant number of articles have been published on aurintricarboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aurintricarboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aurintricarboxylic 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


  Mrv1652309112104102D          

 31 33  0  0  0  0            999 V2000
    2.8579   -1.6500    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   -2.8875    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   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
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 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
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END

HMDB0248731
     RDKit          3D
Aurintricarboxylic acid
 45 47  0  0  0  0  0  0  0  0999 V2000
    3.5487   -4.9123    0.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654   -4.2260    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448   -4.8064   -0.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -2.7873    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -2.0619    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409   -0.6233    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915    0.1184    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -0.6063   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627   -1.3131   -1.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4877   -2.0072   -2.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405   -2.0493   -1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722   -2.7483   -2.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460   -1.3477   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719   -1.3790    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4801   -0.7566    1.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2961   -2.0925   -0.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024   -0.6444   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457    1.5685    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106    2.2326   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812    3.5824   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628    4.3753    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576    5.7604    0.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812    3.7245    0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774    4.5073    1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791    5.7600    1.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543    3.8569    2.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787    2.3249    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251   -0.0055    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668   -0.7414    1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857   -2.1861    1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7689   -2.8839    1.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -5.1564   -1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848   -2.5857   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -1.2692   -2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -2.5554   -3.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7090   -3.2768   -3.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2019   -1.7070   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109   -0.1295    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603    1.6677   -1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    4.0938   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899    6.2874   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234    4.2935    2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    1.9218    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914    1.0554    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502   -0.2725    1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
  7 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  2  0
  6 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30  4  1  0
 17  8  1  0
 27 18  1  0
  3 32  1  0
  5 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 26 42  1  0
 27 43  1  0
 28 44  1  0
 29 45  1  0
M  END


  Mrv1652309112104102D          

 31 33  0  0  0  0            999 V2000
    2.8579   -1.6500    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   -2.8875    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   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
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 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
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248731

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC(C=CC1=O)=C(C1=CC(C(O)=O)=C(O)C=C1)C1=CC(C(O)=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)

> <INCHI_KEY>
GIXWDMTZECRIJT-UHFFFAOYSA-N

> <FORMULA>
C22H14O9

> <MOLECULAR_WEIGHT>
422.345

> <EXACT_MASS>
422.063782031

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
40.31990508505769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3-carboxy-4-hydroxyphenyl)(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
4.054830335333333

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.900211914511646

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.308859984972656

> <JCHEM_PKA_STRONGEST_BASIC>
-6.697635021272814

> <JCHEM_POLAR_SURFACE_AREA>
169.43

> <JCHEM_REFRACTIVITY>
118.62979999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aurintricarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248731
     RDKit          3D
Aurintricarboxylic acid
 45 47  0  0  0  0  0  0  0  0999 V2000
    3.5487   -4.9123    0.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654   -4.2260    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448   -4.8064   -0.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -2.7873    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -2.0619    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409   -0.6233    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915    0.1184    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -0.6063   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627   -1.3131   -1.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4877   -2.0072   -2.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405   -2.0493   -1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722   -2.7483   -2.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460   -1.3477   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719   -1.3790    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4801   -0.7566    1.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2961   -2.0925   -0.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024   -0.6444   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457    1.5685    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106    2.2326   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812    3.5824   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628    4.3753    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576    5.7604    0.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812    3.7245    0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774    4.5073    1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791    5.7600    1.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543    3.8569    2.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787    2.3249    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251   -0.0055    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668   -0.7414    1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857   -2.1861    1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7689   -2.8839    1.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -5.1564   -1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848   -2.5857   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -1.2692   -2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -2.5554   -3.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7090   -3.2768   -3.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2019   -1.7070   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109   -0.1295    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603    1.6677   -1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    4.0938   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899    6.2874   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234    4.2935    2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    1.9218    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914    1.0554    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502   -0.2725    1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
  7 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  2  0
  6 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30  4  1  0
 17  8  1  0
 27 18  1  0
  3 32  1  0
  5 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 26 42  1  0
 27 43  1  0
 28 44  1  0
 29 45  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+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       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   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   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   31                                                  
CONECT    4    3    5   28                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13    8                                                       
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    7   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21                                                            
CONECT   25   20   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28    4   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    3                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0248731
HETATM    1  O1  UNL     1       3.549  -4.912   0.782  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.565  -4.226   0.425  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.445  -4.806  -0.135  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.599  -2.787   0.602  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.548  -2.062   0.219  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.541  -0.623   0.377  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.492   0.118   0.005  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.665  -0.606  -0.578  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.463  -1.313  -1.766  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.488  -2.007  -2.319  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.741  -2.049  -1.755  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.772  -2.748  -2.313  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.946  -1.348  -0.572  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.272  -1.379   0.046  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.480  -0.757   1.108  1.00  0.00           O  
HETATM   16  O5  UNL     1      -5.296  -2.092  -0.539  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.902  -0.644  -0.013  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.546   1.568   0.069  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.611   2.233  -0.558  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.681   3.582  -0.487  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.763   4.375   0.172  1.00  0.00           C  
HETATM   22  O6  UNL     1       0.858   5.760   0.231  1.00  0.00           O  
HETATM   23  C17 UNL     1      -0.281   3.724   0.787  1.00  0.00           C  
HETATM   24  C18 UNL     1      -1.277   4.507   1.495  1.00  0.00           C  
HETATM   25  O7  UNL     1      -1.179   5.760   1.540  1.00  0.00           O  
HETATM   26  O8  UNL     1      -2.354   3.857   2.131  1.00  0.00           O  
HETATM   27  C19 UNL     1      -0.379   2.325   0.729  1.00  0.00           C  
HETATM   28  C20 UNL     1       2.725  -0.005   0.972  1.00  0.00           C  
HETATM   29  C21 UNL     1       3.767  -0.741   1.350  1.00  0.00           C  
HETATM   30  C22 UNL     1       3.786  -2.186   1.195  1.00  0.00           C  
HETATM   31  O9  UNL     1       4.769  -2.884   1.550  1.00  0.00           O  
HETATM   32  H1  UNL     1       1.411  -5.156  -1.068  1.00  0.00           H  
HETATM   33  H2  UNL     1       0.685  -2.586  -0.205  1.00  0.00           H  
HETATM   34  H3  UNL     1       0.540  -1.269  -2.202  1.00  0.00           H  
HETATM   35  H4  UNL     1      -1.302  -2.555  -3.256  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.709  -3.277  -3.158  1.00  0.00           H  
HETATM   37  H6  UNL     1      -6.202  -1.707  -0.665  1.00  0.00           H  
HETATM   38  H7  UNL     1      -2.111  -0.129   0.917  1.00  0.00           H  
HETATM   39  H8  UNL     1       2.360   1.668  -1.098  1.00  0.00           H  
HETATM   40  H9  UNL     1       2.499   4.094  -0.969  1.00  0.00           H  
HETATM   41  H10 UNL     1       1.590   6.287  -0.194  1.00  0.00           H  
HETATM   42  H11 UNL     1      -2.723   4.293   2.966  1.00  0.00           H  
HETATM   43  H12 UNL     1      -1.227   1.922   1.250  1.00  0.00           H  
HETATM   44  H13 UNL     1       2.791   1.055   1.139  1.00  0.00           H  
HETATM   45  H14 UNL     1       4.650  -0.272   1.794  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   32
CONECT    4    5    5   30
CONECT    5    6   33
CONECT    6    7    7   28
CONECT    7    8   18
CONECT    8    9    9   17
CONECT    9   10   34
CONECT   10   11   11   35
CONECT   11   12   13
CONECT   12   36
CONECT   13   14   17   17
CONECT   14   15   15   16
CONECT   16   37
CONECT   17   38
CONECT   18   19   19   27
CONECT   19   20   39
CONECT   20   21   21   40
CONECT   21   22   23
CONECT   22   41
CONECT   23   24   27   27
CONECT   24   25   25   26
CONECT   26   42
CONECT   27   43
CONECT   28   29   29   44
CONECT   29   30   45
CONECT   30   31   31
END

HMDB0248731
     RDKit          3D
Aurintricarboxylic acid
 45 47  0  0  0  0  0  0  0  0999 V2000
    3.5487   -4.9123    0.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654   -4.2260    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448   -4.8064   -0.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -2.7873    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -2.0619    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409   -0.6233    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915    0.1184    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -0.6063   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627   -1.3131   -1.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4877   -2.0072   -2.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405   -2.0493   -1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722   -2.7483   -2.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460   -1.3477   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719   -1.3790    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4801   -0.7566    1.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2961   -2.0925   -0.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024   -0.6444   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457    1.5685    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106    2.2326   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812    3.5824   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628    4.3753    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576    5.7604    0.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812    3.7245    0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774    4.5073    1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791    5.7600    1.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543    3.8569    2.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787    2.3249    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251   -0.0055    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668   -0.7414    1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857   -2.1861    1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7689   -2.8839    1.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -5.1564   -1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848   -2.5857   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -1.2692   -2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -2.5554   -3.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7090   -3.2768   -3.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2019   -1.7070   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109   -0.1295    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603    1.6677   -1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    4.0938   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899    6.2874   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234    4.2935    2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    1.9218    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914    1.0554    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502   -0.2725    1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
  7 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  2  0
  6 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30  4  1  0
 17  8  1  0
 27 18  1  0
  3 32  1  0
  5 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 26 42  1  0
 27 43  1  0
 28 44  1  0
 29 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,5'-(3-Carboxy-4-oxocyclohexa-2,5-dienylidenemethylene)di(salicylic acid)	ChEBI
Aluminon free acid	ChEBI
Chrome violet CG free acid	ChEBI
5,5'-(3-Carboxy-4-oxocyclohexa-2,5-dienylidenemethylene)di(salicylate)	Generator
Aurintricarboxylate	Generator
Acid, aurin tricarboxylic	MeSH
Acid, aurintricarboxylic	MeSH
Aluminon	MeSH
Ammonium aurintricarboxylate	MeSH
Aurin tricarboxylic acid	MeSH
Aurintricarboxylic acid, calcium (1:3) salt	MeSH
Aurintricarboxylic acid, calcium (2:3) salt	MeSH
Aurintricarboxylic acid, triammonium salt	MeSH
Aurintricarboxylic acid, trisodium salt	MeSH

Chemical Formula

C₂₂H₁₄O₉

Average Molecular Weight

422.345

Monoisotopic Molecular Weight

422.063782031

IUPAC Name

5-[(3-carboxy-4-hydroxyphenyl)(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid

Traditional Name

aurintricarboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC(C=CC1=O)=C(C1=CC(C(O)=O)=C(O)C=C1)C1=CC(C(O)=O)=C(O)C=C1

InChI Identifier

InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)

InChI Key

GIXWDMTZECRIJT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Hydroxybenzoic acid
Monocyclic monoterpenoid
Monoterpenoid
Salicylic acid or derivatives
Salicylic acid
Aromatic monoterpenoid
Tricarboxylic acid or derivatives
Benzoic acid
Benzoic acid or derivatives
Quinomethane
P-quinomethane
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Ketone
Cyclic ketone
Carboxylic acid derivative
Carboxylic acid
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

tricarboxylic acid (CHEBI:87397 )
monohydroxybenzoic acid (CHEBI:87397 )
quinomethanes (CHEBI:87397 )

Ontology

Not Available

Non-excretory biofluid

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	3.19	ALOGPS
logP	4.05	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	2.31	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	169.43 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	118.63 m³·mol⁻¹	ChemAxon
Polarizability	40.32 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	193.616	30932474
DeepCCS	[M-H]-	191.22	30932474
DeepCCS	[M-2H]-	224.104	30932474
DeepCCS	[M+Na]+	199.528	30932474
AllCCS	[M+H]+	196.0	32859911
AllCCS	[M+H-H2O]+	193.4	32859911
AllCCS	[M+NH4]+	198.4	32859911
AllCCS	[M+Na]+	199.0	32859911
AllCCS	[M-H]-	193.1	32859911
AllCCS	[M+Na-2H]-	192.8	32859911
AllCCS	[M+HCOO]-	192.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aurintricarboxylic acid	OC(=O)C1=CC(C=CC1=O)=C(C1=CC(C(O)=O)=C(O)C=C1)C1=CC(C(O)=O)=C(O)C=C1	6560.3	Standard polar	33892256
Aurintricarboxylic acid	OC(=O)C1=CC(C=CC1=O)=C(C1=CC(C(O)=O)=C(O)C=C1)C1=CC(C(O)=O)=C(O)C=C1	3016.3	Standard non polar	33892256
Aurintricarboxylic acid	OC(=O)C1=CC(C=CC1=O)=C(C1=CC(C(O)=O)=C(O)C=C1)C1=CC(C(O)=O)=C(O)C=C1	4149.7	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 - Aurintricarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ufr-5019500000-3eb8d47ccdef13719b07	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurintricarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurintricarboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurintricarboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurintricarboxylic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurintricarboxylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurintricarboxylic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurintricarboxylic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurintricarboxylic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurintricarboxylic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurintricarboxylic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurintricarboxylic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurintricarboxylic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurintricarboxylic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurintricarboxylic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurintricarboxylic acid GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurintricarboxylic acid GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurintricarboxylic acid GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurintricarboxylic acid GC-MS (TMS_4_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurintricarboxylic acid GC-MS (TMS_4_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurintricarboxylic acid GC-MS (TMS_5_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurintricarboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurintricarboxylic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurintricarboxylic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurintricarboxylic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurintricarboxylic acid 10V, Positive-QTOF	splash10-0abi-0002900000-1bb639e4605191f6450e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurintricarboxylic acid 20V, Positive-QTOF	splash10-06ri-0009300000-3adc39407801ba39bf76	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurintricarboxylic acid 40V, Positive-QTOF	splash10-03fr-0039000000-3fb31bb5a7d87bf8d172	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurintricarboxylic acid 10V, Negative-QTOF	splash10-00di-0000900000-d8a6cfbcd524b4b2dc01	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurintricarboxylic acid 20V, Negative-QTOF	splash10-00b9-0009300000-219da35831636ff17c5e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurintricarboxylic acid 40V, Negative-QTOF	splash10-0a5a-0009000000-535aa9a77f96c9d36a88	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

2172

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Aurintricarboxylic_acid

METLIN ID

Not Available

PubChem Compound

2259

PDB ID

Not Available

ChEBI ID

87397

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 Aurintricarboxylic acid (HMDB0248731)

MOL for HMDB0248731 (Aurintricarboxylic acid)

3D MOL for HMDB0248731 (Aurintricarboxylic acid)

3D SDF for HMDB0248731 (Aurintricarboxylic acid)

3D-SDF for HMDB0248731 (Aurintricarboxylic acid)

PDB for HMDB0248731 (Aurintricarboxylic acid)

3D PDB for HMDB0248731 (Aurintricarboxylic acid)

SMILES for HMDB0248731 (Aurintricarboxylic acid)

INCHI for HMDB0248731 (Aurintricarboxylic acid)

Structure for HMDB0248731 (Aurintricarboxylic acid)

3D Structure for HMDB0248731 (Aurintricarboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra