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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:43:53 UTC

Update Date

2021-09-26 23:11:00 UTC

HMDB ID

HMDB0255845

Secondary Accession Numbers

None

Metabolite Identification

Common Name

o-Cresolphthalein complexone

Description

2-[({5-[1-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxymethyl)amino]acetic acid belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Based on a literature review very few articles have been published on 2-[({5-[1-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxymethyl)amino]acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). O-cresolphthalein complexone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically o-Cresolphthalein complexone 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


  Mrv1652309112117442D          

 46 49  0  0  0  0            999 V2000
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 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
  3 46  1  0  0  0  0
M  END

HMDB0255845
     RDKit          3D
o-Cresolphthalein complexone
 78 81  0  0  0  0  0  0  0  0999 V2000
   -2.2425   -2.6495   -3.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 74  1  0
 41 75  1  0
 41 76  1  0
 44 77  1  0
 46 78  1  0
M  END


  Mrv1652309112117442D          

 46 49  0  0  0  0            999 V2000
    4.5689   -0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9814   -0.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5388    0.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6251   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2063    0.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9600    0.6137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0462   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7999   -0.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8861   -1.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4673   -0.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6274    1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5412    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7875    2.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2086    2.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6989    1.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3641    0.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689   -3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9814   -3.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689   -4.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439   -4.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314   -5.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314   -3.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8064   -3.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189   -4.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8064   -5.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0439   -4.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439   -1.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  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
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
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 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  8 17  1  0  0  0  0
  8 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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 21 34  1  0  0  0  0
 20 35  1  0  0  0  0
  4 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
  3 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255845

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(O)C(CN(CC(O)=O)CC(O)=O)=CC(=C1)C1(OC(=O)C2=CC=CC=C12)C1=CC(C)=C(O)C(CN(CC(O)=O)CC(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H32N2O12/c1-17-7-21(9-19(29(17)43)11-33(13-25(35)36)14-26(37)38)32(24-6-4-3-5-23(24)31(45)46-32)22-8-18(2)30(44)20(10-22)12-34(15-27(39)40)16-28(41)42/h3-10,43-44H,11-16H2,1-2H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)

> <INCHI_KEY>
IYZPEGVSBUNMBE-UHFFFAOYSA-N

> <FORMULA>
C32H32N2O12

> <MOLECULAR_WEIGHT>
636.61

> <EXACT_MASS>
636.195524478

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
62.79005136135578

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[({5-[1-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxymethyl)amino]acetic acid

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
-2.6920300474255816

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.360649361010122

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.916186701542486

> <JCHEM_PKA_STRONGEST_BASIC>
7.540922648181304

> <JCHEM_POLAR_SURFACE_AREA>
222.43999999999997

> <JCHEM_REFRACTIVITY>
162.54350000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[({5-[1-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-3-oxo-2-benzofuran-1-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxymethyl)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255845
     RDKit          3D
o-Cresolphthalein complexone
 78 81  0  0  0  0  0  0  0  0999 V2000
   -2.2425   -2.6495   -3.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508   -1.8103   -2.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -2.1782   -1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -1.4269   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457   -1.8992    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -1.5680    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767   -2.5622   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886   -2.3207   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197   -3.3832   -1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852   -1.0741   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158   -0.9246   -0.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5257    1.1881    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3946   -3.3375    0.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130   -3.9072    1.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738   -5.1353    1.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468   -2.8269    2.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -2.9319    3.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558   -1.8287    4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612   -0.6505    4.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767   -0.5601    2.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -1.6430    1.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331   -0.3644   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880    0.0014   -1.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8140    1.2044   -1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9415    1.1950   -0.5896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765    0.9847    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4019    1.9930    1.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4115    1.6871    2.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9352    3.2402    1.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8371    2.2599   -1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1189    2.3215   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6902    1.6773    0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9785    3.3870   -0.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9667   -0.7478   -2.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7980   -0.4203   -3.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -2.3218   -4.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -2.7586   -4.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096   -3.6744   -3.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399   -3.0351   -1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901   -3.5201   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3357   -4.1746   -1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454   -3.7976   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -2.9692   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304   -1.5527   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986    1.2535    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591    1.9375    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8754    0.4605    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    2.1691    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8055    2.3459    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353    3.0815   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555    1.9294   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    4.9007    0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848    0.4309    0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198   -3.8695    4.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344   -1.9075    5.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571    0.2167    4.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108    0.3717    2.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    0.2236    0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166    2.0112   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206    1.5949   -2.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8923    0.5498    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2264    0.0376    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924    3.9821    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3000    3.2618   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0152    2.1242   -2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7112    3.8081   -1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4294    0.3571   -3.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 12 23  2  0
  5 24  1  0
 24 25  1  0
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 25 27  1  0
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 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
  4 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
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 41 42  1  0
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 42 44  1  0
 34 45  2  0
 45 46  1  0
 45  2  1  0
 32  5  1  0
 23  6  1  0
 32 27  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  7 51  1  0
  9 52  1  0
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 11 55  1  0
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 37 72  1  0
 37 73  1  0
 40 74  1  0
 41 75  1  0
 41 76  1  0
 44 77  1  0
 46 78  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       8.529  -0.434   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.299  -1.768   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.529  -3.102   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.299  -4.435   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.839  -4.435   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.609  -3.102   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.839  -1.768   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.149  -3.102   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.655  -2.781   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.425  -1.448   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.965  -1.448   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.735  -2.781   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.965  -4.115   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.425  -4.115   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.394  -5.260   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.715  -6.766   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      12.988  -4.633   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.988  -1.570   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.581  -0.944   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.420   0.588   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.666   1.493   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.073   0.867   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.233  -0.665   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.318   1.772   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      16.725   1.146   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      16.886  -0.386   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.293  -1.012   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      18.454  -2.544   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      19.539  -0.107   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      17.971   2.051   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.810   3.582   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.403   4.209   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      19.056   4.487   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.505   3.025   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.013   1.214   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.529  -5.769   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       9.299  -7.103   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       8.529  -8.436   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.989  -8.436   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.219  -9.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.219  -7.103   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.839  -7.103   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.609  -8.436   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.839  -9.770   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      13.149  -8.436   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.989  -3.102   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   46                                                  
CONECT    4    3    5   36                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   17   18                                             
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    8                                                       
CONECT   18    8   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   35                                                  
CONECT   21   20   22   34                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   21                                                            
CONECT   35   20                                                            
CONECT   36    4   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46    3                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

COMPND    HMDB0255845
HETATM    1  C1  UNL     1      -2.243  -2.649  -3.969  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.151  -1.810  -2.750  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.309  -2.178  -1.694  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.310  -1.427  -0.502  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.346  -1.899   0.569  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.066  -1.568   0.219  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.877  -2.562  -0.368  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.189  -2.321  -0.701  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.020  -3.383  -1.319  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.785  -1.074  -0.471  1.00  0.00           C  
HETATM   11  O1  UNL     1       5.116  -0.925  -0.841  1.00  0.00           O  
HETATM   12  C11 UNL     1       3.030  -0.096   0.089  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.526   1.188   0.536  1.00  0.00           C  
HETATM   14  N1  UNL     1       4.647   1.816  -0.006  1.00  0.00           N  
HETATM   15  C13 UNL     1       5.909   1.394   0.448  1.00  0.00           C  
HETATM   16  C14 UNL     1       7.079   1.457  -0.416  1.00  0.00           C  
HETATM   17  O2  UNL     1       7.061   1.505  -1.660  1.00  0.00           O  
HETATM   18  O3  UNL     1       8.377   1.460   0.155  1.00  0.00           O  
HETATM   19  C15 UNL     1       4.537   2.547  -1.199  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.561   3.614  -1.297  1.00  0.00           C  
HETATM   21  O4  UNL     1       5.814   4.190  -2.406  1.00  0.00           O  
HETATM   22  O5  UNL     1       6.281   4.031  -0.185  1.00  0.00           O  
HETATM   23  C17 UNL     1       1.673  -0.373   0.419  1.00  0.00           C  
HETATM   24  O6  UNL     1      -0.395  -3.337   0.454  1.00  0.00           O  
HETATM   25  C18 UNL     1      -1.013  -3.907   1.489  1.00  0.00           C  
HETATM   26  O7  UNL     1      -1.374  -5.135   1.668  1.00  0.00           O  
HETATM   27  C19 UNL     1      -1.247  -2.827   2.473  1.00  0.00           C  
HETATM   28  C20 UNL     1      -1.735  -2.932   3.748  1.00  0.00           C  
HETATM   29  C21 UNL     1      -1.756  -1.829   4.613  1.00  0.00           C  
HETATM   30  C22 UNL     1      -1.261  -0.651   4.095  1.00  0.00           C  
HETATM   31  C23 UNL     1      -0.777  -0.560   2.815  1.00  0.00           C  
HETATM   32  C24 UNL     1      -0.747  -1.643   1.939  1.00  0.00           C  
HETATM   33  C25 UNL     1      -2.133  -0.364  -0.406  1.00  0.00           C  
HETATM   34  C26 UNL     1      -2.988   0.001  -1.480  1.00  0.00           C  
HETATM   35  C27 UNL     1      -3.814   1.204  -1.470  1.00  0.00           C  
HETATM   36  N2  UNL     1      -4.942   1.195  -0.590  1.00  0.00           N  
HETATM   37  C28 UNL     1      -4.876   0.985   0.752  1.00  0.00           C  
HETATM   38  C29 UNL     1      -4.402   1.993   1.677  1.00  0.00           C  
HETATM   39  O8  UNL     1      -4.411   1.687   2.948  1.00  0.00           O  
HETATM   40  O9  UNL     1      -3.935   3.240   1.373  1.00  0.00           O  
HETATM   41  C30 UNL     1      -5.837   2.260  -1.007  1.00  0.00           C  
HETATM   42  C31 UNL     1      -7.119   2.322  -0.380  1.00  0.00           C  
HETATM   43  O10 UNL     1      -7.690   1.677   0.504  1.00  0.00           O  
HETATM   44  O11 UNL     1      -7.978   3.387  -0.875  1.00  0.00           O  
HETATM   45  C32 UNL     1      -2.967  -0.748  -2.640  1.00  0.00           C  
HETATM   46  O12 UNL     1      -3.798  -0.420  -3.765  1.00  0.00           O  
HETATM   47  H1  UNL     1      -3.046  -2.322  -4.628  1.00  0.00           H  
HETATM   48  H2  UNL     1      -1.263  -2.759  -4.477  1.00  0.00           H  
HETATM   49  H3  UNL     1      -2.510  -3.674  -3.569  1.00  0.00           H  
HETATM   50  H4  UNL     1      -0.640  -3.035  -1.722  1.00  0.00           H  
HETATM   51  H5  UNL     1       1.390  -3.520  -0.546  1.00  0.00           H  
HETATM   52  H6  UNL     1       3.336  -4.175  -1.734  1.00  0.00           H  
HETATM   53  H7  UNL     1       4.745  -3.798  -0.586  1.00  0.00           H  
HETATM   54  H8  UNL     1       4.602  -2.969  -2.164  1.00  0.00           H  
HETATM   55  H9  UNL     1       5.730  -1.553  -1.243  1.00  0.00           H  
HETATM   56  H10 UNL     1       3.599   1.253   1.661  1.00  0.00           H  
HETATM   57  H11 UNL     1       2.659   1.938   0.336  1.00  0.00           H  
HETATM   58  H12 UNL     1       5.875   0.461   1.100  1.00  0.00           H  
HETATM   59  H13 UNL     1       6.160   2.169   1.298  1.00  0.00           H  
HETATM   60  H14 UNL     1       8.805   2.346   0.402  1.00  0.00           H  
HETATM   61  H15 UNL     1       3.535   3.082  -1.214  1.00  0.00           H  
HETATM   62  H16 UNL     1       4.656   1.929  -2.147  1.00  0.00           H  
HETATM   63  H17 UNL     1       6.202   4.901   0.271  1.00  0.00           H  
HETATM   64  H18 UNL     1       1.085   0.431   0.839  1.00  0.00           H  
HETATM   65  H19 UNL     1      -2.120  -3.870   4.141  1.00  0.00           H  
HETATM   66  H20 UNL     1      -2.134  -1.907   5.607  1.00  0.00           H  
HETATM   67  H21 UNL     1      -1.257   0.217   4.748  1.00  0.00           H  
HETATM   68  H22 UNL     1      -0.411   0.372   2.505  1.00  0.00           H  
HETATM   69  H23 UNL     1      -2.092   0.224   0.512  1.00  0.00           H  
HETATM   70  H24 UNL     1      -3.117   2.011  -0.994  1.00  0.00           H  
HETATM   71  H25 UNL     1      -4.021   1.595  -2.455  1.00  0.00           H  
HETATM   72  H26 UNL     1      -5.892   0.550   1.108  1.00  0.00           H  
HETATM   73  H27 UNL     1      -4.226   0.038   1.028  1.00  0.00           H  
HETATM   74  H28 UNL     1      -4.192   3.982   2.052  1.00  0.00           H  
HETATM   75  H29 UNL     1      -5.300   3.262  -0.997  1.00  0.00           H  
HETATM   76  H30 UNL     1      -6.015   2.124  -2.127  1.00  0.00           H  
HETATM   77  H31 UNL     1      -7.711   3.808  -1.774  1.00  0.00           H  
HETATM   78  H32 UNL     1      -4.429   0.357  -3.784  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3    3   45
CONECT    3    4   50
CONECT    4    5   33   33
CONECT    5    6   24   32
CONECT    6    7    7   23
CONECT    7    8   51
CONECT    8    9   10   10
CONECT    9   52   53   54
CONECT   10   11   12
CONECT   11   55
CONECT   12   13   23   23
CONECT   13   14   56   57
CONECT   14   15   19
CONECT   15   16   58   59
CONECT   16   17   17   18
CONECT   18   60
CONECT   19   20   61   62
CONECT   20   21   21   22
CONECT   22   63
CONECT   23   64
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   28   28   32
CONECT   28   29   65
CONECT   29   30   30   66
CONECT   30   31   67
CONECT   31   32   32   68
CONECT   33   34   69
CONECT   34   35   45   45
CONECT   35   36   70   71
CONECT   36   37   41
CONECT   37   38   72   73
CONECT   38   39   39   40
CONECT   40   74
CONECT   41   42   75   76
CONECT   42   43   43   44
CONECT   44   77
CONECT   45   46
CONECT   46   78
END

HMDB0255845
     RDKit          3D
o-Cresolphthalein complexone
 78 81  0  0  0  0  0  0  0  0999 V2000
   -2.2425   -2.6495   -3.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508   -1.8103   -2.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -2.1782   -1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -1.4269   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457   -1.8992    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -1.5680    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767   -2.5622   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886   -2.3207   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197   -3.3832   -1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852   -1.0741   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158   -0.9246   -0.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303   -0.0962    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257    1.1881    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472    1.8161   -0.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9093    1.3940    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0794    1.4568   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610    1.5055   -1.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3775    1.4603    0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5371    2.5467   -1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5615    3.6140   -1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8143    4.1897   -2.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815    4.0306   -0.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6735   -0.3735    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946   -3.3375    0.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130   -3.9072    1.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738   -5.1353    1.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468   -2.8269    2.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -2.9319    3.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558   -1.8287    4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612   -0.6505    4.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767   -0.5601    2.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -1.6430    1.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331   -0.3644   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880    0.0014   -1.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8140    1.2044   -1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9415    1.1950   -0.5896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765    0.9847    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4019    1.9930    1.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4115    1.6871    2.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9352    3.2402    1.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8371    2.2599   -1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1189    2.3215   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6902    1.6773    0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9785    3.3870   -0.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9667   -0.7478   -2.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7980   -0.4203   -3.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -2.3218   -4.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -2.7586   -4.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096   -3.6744   -3.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399   -3.0351   -1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901   -3.5201   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3357   -4.1746   -1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454   -3.7976   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -2.9692   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304   -1.5527   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986    1.2535    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591    1.9375    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8754    0.4605    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    2.1691    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8055    2.3459    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353    3.0815   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555    1.9294   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    4.9007    0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848    0.4309    0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198   -3.8695    4.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344   -1.9075    5.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571    0.2167    4.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108    0.3717    2.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    0.2236    0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166    2.0112   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206    1.5949   -2.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8923    0.5498    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2264    0.0376    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924    3.9821    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3000    3.2618   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0152    2.1242   -2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7112    3.8081   -1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4294    0.3571   -3.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 12 23  2  0
  5 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
  4 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 36 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 34 45  2  0
 45 46  1  0
 45  2  1  0
 32  5  1  0
 23  6  1  0
 32 27  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  7 51  1  0
  9 52  1  0
  9 53  1  0
  9 54  1  0
 11 55  1  0
 13 56  1  0
 13 57  1  0
 15 58  1  0
 15 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 22 63  1  0
 23 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 33 69  1  0
 35 70  1  0
 35 71  1  0
 37 72  1  0
 37 73  1  0
 40 74  1  0
 41 75  1  0
 41 76  1  0
 44 77  1  0
 46 78  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-[({5-[1-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxymethyl)amino]acetate	Generator
2-Cresolphthalexon	MeSH
2-Cresolphthalexon, tetrasodium salt	MeSH
Cresolphthalein complexone	MeSH
O-Cresolphthalexon	MeSH
Ortho-cresolphthalexon	MeSH

Chemical Formula

C₃₂H₃₂N₂O₁₂

Average Molecular Weight

636.61

Monoisotopic Molecular Weight

636.195524478

IUPAC Name

2-[({5-[1-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxymethyl)amino]acetic acid

Traditional Name

[({5-[1-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-3-oxo-2-benzofuran-1-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxymethyl)amino]acetic acid

CAS Registry Number

Not Available

SMILES

CC1=C(O)C(CN(CC(O)=O)CC(O)=O)=CC(=C1)C1(OC(=O)C2=CC=CC=C12)C1=CC(C)=C(O)C(CN(CC(O)=O)CC(O)=O)=C1

InChI Identifier

InChI=1S/C32H32N2O12/c1-17-7-21(9-19(29(17)43)11-33(13-25(35)36)14-26(37)38)32(24-6-4-3-5-23(24)31(45)46-32)22-8-18(2)30(44)20(10-22)12-34(15-27(39)40)16-28(41)42/h3-10,43-44H,11-16H2,1-2H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)

InChI Key

IYZPEGVSBUNMBE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Alpha-amino acid
Phthalide
Benzofuranone
Isobenzofuranone
Alpha-amino acid or derivatives
Isocoumaran
Benzylamine
O-cresol
Phenylmethylamine
Aralkylamine
Toluene
Phenol
Benzenoid
Monocyclic benzene moiety
Amino acid
Lactone
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.47	ALOGPS
logP	-2.7	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	1.92	ChemAxon
pKa (Strongest Basic)	7.54	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	222.44 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	162.54 m³·mol⁻¹	ChemAxon
Polarizability	62.79 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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-2H]-	265.578	30932474
DeepCCS	[M+Na]+	239.768	30932474
AllCCS	[M+H]+	240.4	32859911
AllCCS	[M+H-H2O]+	239.4	32859911
AllCCS	[M+NH4]+	241.3	32859911
AllCCS	[M+Na]+	241.6	32859911
AllCCS	[M-H]-	238.4	32859911
AllCCS	[M+Na-2H]-	240.7	32859911
AllCCS	[M+HCOO]-	243.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
o-Cresolphthalein complexone	CC1=C(O)C(CN(CC(O)=O)CC(O)=O)=CC(=C1)C1(OC(=O)C2=CC=CC=C12)C1=CC(C)=C(O)C(CN(CC(O)=O)CC(O)=O)=C1	5667.3	Standard polar	33892256
o-Cresolphthalein complexone	CC1=C(O)C(CN(CC(O)=O)CC(O)=O)=CC(=C1)C1(OC(=O)C2=CC=CC=C12)C1=CC(C)=C(O)C(CN(CC(O)=O)CC(O)=O)=C1	3590.9	Standard non polar	33892256
o-Cresolphthalein complexone	CC1=C(O)C(CN(CC(O)=O)CC(O)=O)=CC(=C1)C1(OC(=O)C2=CC=CC=C12)C1=CC(C)=C(O)C(CN(CC(O)=O)CC(O)=O)=C1	5341.5	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 - o-Cresolphthalein complexone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - o-Cresolphthalein complexone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - o-Cresolphthalein complexone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - o-Cresolphthalein complexone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - o-Cresolphthalein complexone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - o-Cresolphthalein complexone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - o-Cresolphthalein complexone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - o-Cresolphthalein complexone GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - o-Cresolphthalein complexone GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - o-Cresolphthalein complexone GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - o-Cresolphthalein complexone GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - o-Cresolphthalein complexone GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - o-Cresolphthalein complexone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - o-Cresolphthalein complexone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - o-Cresolphthalein complexone GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - o-Cresolphthalein complexone GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - o-Cresolphthalein complexone GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - o-Cresolphthalein complexone GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - o-Cresolphthalein complexone GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

68014

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for o-Cresolphthalein complexone (HMDB0255845)

MOL for HMDB0255845 (o-Cresolphthalein complexone)

3D MOL for HMDB0255845 (o-Cresolphthalein complexone)

3D SDF for HMDB0255845 (o-Cresolphthalein complexone)

3D-SDF for HMDB0255845 (o-Cresolphthalein complexone)

PDB for HMDB0255845 (o-Cresolphthalein complexone)

3D PDB for HMDB0255845 (o-Cresolphthalein complexone)

SMILES for HMDB0255845 (o-Cresolphthalein complexone)

INCHI for HMDB0255845 (o-Cresolphthalein complexone)

Structure for HMDB0255845 (o-Cresolphthalein complexone)

3D Structure for HMDB0255845 (o-Cresolphthalein complexone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

NMR Spectra