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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:56:03 UTC

Update Date

2021-09-26 23:17:47 UTC

HMDB ID

HMDB0259939

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Xylenol orange

Description

2-[({5-[3-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-1,1-dioxo-3H-2,1λ⁶-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxymethyl)amino]acetic acid belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on 2-[({5-[3-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-1,1-dioxo-3H-2,1λ⁶-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxymethyl)amino]acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Xylenol orange is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Xylenol orange 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


  Mrv1652309122100562D          

 47 50  0  0  0  0            999 V2000
    1.4168    5.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043    5.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    4.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043    3.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793    3.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332    4.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793    5.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582    4.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720    3.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3045    3.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7257    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777    3.8515    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8297    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 22 35  1  0  0  0  0
 21 36  1  0  0  0  0
  4 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
  3 47  1  0  0  0  0
M  END

HMDB0259939
     RDKit          3D
Xylenol orange
 79 82  0  0  0  0  0  0  0  0999 V2000
    3.7302    0.6975   -3.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438    0.5195   -2.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287   -0.0822   -2.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561   -0.2377   -1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 76  1  0
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 45 78  1  0
 47 79  1  0
M  END


  Mrv1652309122100562D          

 47 50  0  0  0  0            999 V2000
    1.4168    5.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043    5.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0043    3.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793    3.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7995    6.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0605    5.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8142    5.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4816    5.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5555    7.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018    8.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229    8.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    7.6763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216    6.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    2.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043    2.2510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793    2.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332    1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582    1.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793    0.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6543    2.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6543    0.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    4.3944    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
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
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 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 22 35  1  0  0  0  0
 21 36  1  0  0  0  0
  4 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
  3 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259939

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H32N2O13S/c1-17-7-21(9-19(29(17)42)11-32(13-25(34)35)14-26(36)37)31(23-5-3-4-6-24(23)47(44,45)46-31)22-8-18(2)30(43)20(10-22)12-33(15-27(38)39)16-28(40)41/h3-10,42-43H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)

> <INCHI_KEY>
ORZHVTYKPFFVMG-UHFFFAOYSA-N

> <FORMULA>
C31H32N2O13S

> <MOLECULAR_WEIGHT>
672.66

> <EXACT_MASS>
672.162510272

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
64.7472339248778

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[({5-[3-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-1,1-dioxo-3H-2,1lambda6-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxymethyl)amino]acetic acid

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
-2.841001315025669

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.14396310548937

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7008691845427912

> <JCHEM_PKA_STRONGEST_BASIC>
7.509795934103207

> <JCHEM_POLAR_SURFACE_AREA>
239.51

> <JCHEM_REFRACTIVITY>
165.62300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[({5-[3-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxymethyl)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259939
     RDKit          3D
Xylenol orange
 79 82  0  0  0  0  0  0  0  0999 V2000
    3.7302    0.6975   -3.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8287   -0.0822   -2.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561   -0.2377   -1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106   -0.6723   -1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496   -0.9421   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819   -2.3004   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0609   -2.1335    2.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9243    1.6185   -1.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4209   -3.0326    2.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8304    0.1380    2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0715    0.8438    3.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8448    2.8700    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1866    3.4292    2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9559    2.2790   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126    0.9742    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749   -2.5929   -4.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -4.6687   -4.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390   -4.8822   -3.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893   -3.1194   -2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.1398    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    2.8687    0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563    2.0365    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625    0.8399    3.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913    0.6449    3.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -2.6447    2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3921    1.8462    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610    3.4021    0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4593    2.7209    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5140    1.7869   -2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  6  7  2  0
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  4 34  2  0
 34 35  1  0
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 41 75  1  0
 42 76  1  0
 42 77  1  0
 45 78  1  0
 47 79  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       2.645  10.870   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.875   9.537   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.645   8.203   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.875   6.869   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.335   6.869   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.435   8.203   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.335   9.537   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.975   8.203   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.814   6.671   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.568   5.766   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.729   4.235   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.136   3.608   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.382   4.513   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.221   6.045   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0      -4.252   7.189   0.000  0.00  0.00           S+0
HETATM   16  O   UNK     0      -5.282   6.045   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -5.498   8.095   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.482   8.523   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.814   9.734   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.407  10.361   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.247  11.892   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.492  12.798   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.899  12.171   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.060  10.640   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.145  13.076   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -5.552  12.450   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -5.713  10.918   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.120  10.292   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.281   8.761   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -8.366  11.197   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.798  13.355   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.637  14.887   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.230  15.513   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -7.883  15.792   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.331  14.329   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.160  12.519   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.645   5.536   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       1.875   4.202   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       0.335   4.202   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.435   2.868   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.975   2.868   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.335   1.534   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.645   2.868   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.185   2.868   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.955   4.202   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       4.955   1.534   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.185   8.203   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   47                                                  
CONECT    4    3    5   37                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   18   19                                             
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   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15    8                                                       
CONECT   19    8   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   36                                                  
CONECT   22   21   23   35                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   22                                                            
CONECT   36   21                                                            
CONECT   37    4   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   38   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47    3                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

COMPND    HMDB0259939
HETATM    1  C1  UNL     1       3.730   0.698  -3.922  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.044   0.520  -2.595  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.829  -0.082  -2.491  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.156  -0.238  -1.248  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.211  -0.672  -1.427  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.150  -0.942  -0.350  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.582  -2.300  -0.202  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.524  -2.728   0.685  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.976  -4.140   0.671  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.103  -1.807   1.491  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.061  -2.134   2.422  1.00  0.00           O  
HETATM   12  C11 UNL     1      -2.741  -0.441   1.406  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.413   0.424   2.389  1.00  0.00           C  
HETATM   14  N1  UNL     1      -4.276   1.396   1.775  1.00  0.00           N  
HETATM   15  C13 UNL     1      -5.519   1.185   2.523  1.00  0.00           C  
HETATM   16  C14 UNL     1      -6.654   2.007   2.434  1.00  0.00           C  
HETATM   17  O2  UNL     1      -6.838   2.944   1.652  1.00  0.00           O  
HETATM   18  O3  UNL     1      -7.733   1.788   3.329  1.00  0.00           O  
HETATM   19  C15 UNL     1      -3.917   2.705   1.520  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.591   3.227   0.263  1.00  0.00           C  
HETATM   21  O4  UNL     1      -4.569   4.497   0.105  1.00  0.00           O  
HETATM   22  O5  UNL     1      -5.206   2.455  -0.668  1.00  0.00           O  
HETATM   23  C17 UNL     1      -1.798  -0.073   0.508  1.00  0.00           C  
HETATM   24  O6  UNL     1      -0.754   0.474  -2.160  1.00  0.00           O  
HETATM   25  S1  UNL     1      -2.150  -0.182  -2.778  1.00  0.00           S  
HETATM   26  O7  UNL     1      -3.269  -0.300  -1.826  1.00  0.00           O  
HETATM   27  O8  UNL     1      -2.513   0.536  -4.062  1.00  0.00           O  
HETATM   28  C18 UNL     1      -1.452  -1.772  -3.153  1.00  0.00           C  
HETATM   29  C19 UNL     1      -1.866  -2.751  -4.012  1.00  0.00           C  
HETATM   30  C20 UNL     1      -1.096  -3.871  -4.139  1.00  0.00           C  
HETATM   31  C21 UNL     1       0.063  -3.964  -3.400  1.00  0.00           C  
HETATM   32  C22 UNL     1       0.478  -2.957  -2.525  1.00  0.00           C  
HETATM   33  C23 UNL     1      -0.301  -1.817  -2.389  1.00  0.00           C  
HETATM   34  C24 UNL     1       1.819   0.264  -0.138  1.00  0.00           C  
HETATM   35  C25 UNL     1       3.067   0.893  -0.225  1.00  0.00           C  
HETATM   36  C26 UNL     1       3.651   1.806   0.770  1.00  0.00           C  
HETATM   37  N2  UNL     1       4.652   1.581   1.682  1.00  0.00           N  
HETATM   38  C27 UNL     1       4.869   0.659   2.655  1.00  0.00           C  
HETATM   39  C28 UNL     1       5.094  -0.748   2.130  1.00  0.00           C  
HETATM   40  O9  UNL     1       4.879  -1.004   0.967  1.00  0.00           O  
HETATM   41  O10 UNL     1       5.543  -1.648   3.052  1.00  0.00           O  
HETATM   42  C29 UNL     1       5.815   2.437   1.373  1.00  0.00           C  
HETATM   43  C30 UNL     1       6.781   2.734   2.395  1.00  0.00           C  
HETATM   44  O11 UNL     1       6.624   2.757   3.652  1.00  0.00           O  
HETATM   45  O12 UNL     1       8.142   3.053   2.047  1.00  0.00           O  
HETATM   46  C31 UNL     1       3.694   1.016  -1.501  1.00  0.00           C  
HETATM   47  O13 UNL     1       4.924   1.618  -1.561  1.00  0.00           O  
HETATM   48  H1  UNL     1       3.517   1.678  -4.334  1.00  0.00           H  
HETATM   49  H2  UNL     1       3.494  -0.144  -4.605  1.00  0.00           H  
HETATM   50  H3  UNL     1       4.839   0.631  -3.771  1.00  0.00           H  
HETATM   51  H4  UNL     1       1.376  -0.448  -3.415  1.00  0.00           H  
HETATM   52  H5  UNL     1      -1.124  -3.029  -0.835  1.00  0.00           H  
HETATM   53  H6  UNL     1      -3.390  -4.285  -0.391  1.00  0.00           H  
HETATM   54  H7  UNL     1      -3.851  -4.336   1.305  1.00  0.00           H  
HETATM   55  H8  UNL     1      -2.163  -4.874   0.818  1.00  0.00           H  
HETATM   56  H9  UNL     1      -4.421  -3.033   2.621  1.00  0.00           H  
HETATM   57  H10 UNL     1      -2.599   1.062   2.916  1.00  0.00           H  
HETATM   58  H11 UNL     1      -3.858  -0.167   3.191  1.00  0.00           H  
HETATM   59  H12 UNL     1      -5.830   0.138   2.116  1.00  0.00           H  
HETATM   60  H13 UNL     1      -5.256   0.924   3.584  1.00  0.00           H  
HETATM   61  H14 UNL     1      -8.071   0.844   3.493  1.00  0.00           H  
HETATM   62  H15 UNL     1      -2.845   2.870   1.382  1.00  0.00           H  
HETATM   63  H16 UNL     1      -4.187   3.429   2.369  1.00  0.00           H  
HETATM   64  H17 UNL     1      -4.956   2.279  -1.610  1.00  0.00           H  
HETATM   65  H18 UNL     1      -1.513   0.974   0.424  1.00  0.00           H  
HETATM   66  H19 UNL     1      -2.775  -2.593  -4.557  1.00  0.00           H  
HETATM   67  H20 UNL     1      -1.439  -4.669  -4.819  1.00  0.00           H  
HETATM   68  H21 UNL     1       0.639  -4.882  -3.514  1.00  0.00           H  
HETATM   69  H22 UNL     1       1.389  -3.119  -2.003  1.00  0.00           H  
HETATM   70  H23 UNL     1       1.352   0.140   0.802  1.00  0.00           H  
HETATM   71  H24 UNL     1       3.721   2.869   0.345  1.00  0.00           H  
HETATM   72  H25 UNL     1       2.656   2.037   1.456  1.00  0.00           H  
HETATM   73  H26 UNL     1       5.963   0.840   3.057  1.00  0.00           H  
HETATM   74  H27 UNL     1       4.291   0.645   3.600  1.00  0.00           H  
HETATM   75  H28 UNL     1       5.620  -2.645   2.890  1.00  0.00           H  
HETATM   76  H29 UNL     1       6.392   1.846   0.581  1.00  0.00           H  
HETATM   77  H30 UNL     1       5.461   3.402   0.936  1.00  0.00           H  
HETATM   78  H31 UNL     1       8.459   2.721   1.146  1.00  0.00           H  
HETATM   79  H32 UNL     1       5.514   1.787  -2.306  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3    3   46
CONECT    3    4   51
CONECT    4    5   34   34
CONECT    5    6   24   33
CONECT    6    7    7   23
CONECT    7    8   52
CONECT    8    9   10   10
CONECT    9   53   54   55
CONECT   10   11   12
CONECT   11   56
CONECT   12   13   23   23
CONECT   13   14   57   58
CONECT   14   15   19
CONECT   15   16   59   60
CONECT   16   17   17   18
CONECT   18   61
CONECT   19   20   62   63
CONECT   20   21   21   22
CONECT   22   64
CONECT   23   65
CONECT   24   25
CONECT   25   26   26   27   27
CONECT   25   28
CONECT   28   29   29   33
CONECT   29   30   66
CONECT   30   31   31   67
CONECT   31   32   68
CONECT   32   33   33   69
CONECT   34   35   70
CONECT   35   36   46   46
CONECT   36   37   71   72
CONECT   37   38   42
CONECT   38   39   73   74
CONECT   39   40   40   41
CONECT   41   75
CONECT   42   43   76   77
CONECT   43   44   44   45
CONECT   45   78
CONECT   46   47
CONECT   47   79
END

HMDB0259939
     RDKit          3D
Xylenol orange
 79 82  0  0  0  0  0  0  0  0999 V2000
    3.7302    0.6975   -3.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438    0.5195   -2.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287   -0.0822   -2.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561   -0.2377   -1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106   -0.6723   -1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496   -0.9421   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819   -2.3004   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243   -2.7277    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757   -4.1405    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1027   -1.8068    1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609   -2.1335    2.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7411   -0.4407    1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128    0.4240    2.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2758    1.3956    1.7754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5194    1.1850    2.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6541    2.0070    2.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8376    2.9444    1.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7328    1.7880    3.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9170    2.7053    1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908    3.2272    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692    4.4975    0.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063    2.4551   -0.6681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984   -0.0726    0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541    0.4738   -2.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503   -0.1823   -2.7775 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.2693   -0.2996   -1.8263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127    0.5363   -4.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -1.7717   -3.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660   -2.7510   -4.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957   -3.8712   -4.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626   -3.9640   -3.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777   -2.9569   -2.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010   -1.8170   -2.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191    0.2635   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    0.8933   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    1.8061    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518    1.5810    1.6824 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    0.6592    2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941   -0.7475    2.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8795   -1.0037    0.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5432   -1.6483    3.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8155    2.4372    1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7810    2.7344    2.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6239    2.7575    3.6519 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    3.0534    2.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939    1.0162   -1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243    1.6185   -1.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166    1.6781   -4.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937   -0.1437   -4.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393    0.6314   -3.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757   -0.4481   -3.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240   -3.0289   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902   -4.2848   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8505   -4.3357    1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628   -4.8736    0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4209   -3.0326    2.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.0620    2.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8584   -0.1671    3.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8304    0.1380    2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2558    0.9240    3.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0715    0.8438    3.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8448    2.8700    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1866    3.4292    2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9559    2.2790   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126    0.9742    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749   -2.5929   -4.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -4.6687   -4.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390   -4.8822   -3.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893   -3.1194   -2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.1398    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    2.8687    0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563    2.0365    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625    0.8399    3.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913    0.6449    3.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -2.6447    2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3921    1.8462    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610    3.4021    0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4593    2.7209    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5140    1.7869   -2.3065 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  2  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
  4 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 37 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 35 46  2  0
 46 47  1  0
 46  2  1  0
 33  5  1  0
 23  6  1  0
 33 28  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  7 52  1  0
  9 53  1  0
  9 54  1  0
  9 55  1  0
 11 56  1  0
 13 57  1  0
 13 58  1  0
 15 59  1  0
 15 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 22 64  1  0
 23 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 34 70  1  0
 36 71  1  0
 36 72  1  0
 38 73  1  0
 38 74  1  0
 41 75  1  0
 42 76  1  0
 42 77  1  0
 45 78  1  0
 47 79  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-[({5-[3-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-1,1-dioxo-3H-2,1-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxymethyl)amino]acetate	Generator

Chemical Formula

C₃₁H₃₂N₂O₁₃S

Average Molecular Weight

672.66

Monoisotopic Molecular Weight

672.162510272

IUPAC Name

2-[({5-[3-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-1,1-dioxo-3H-2,1lambda6-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxymethyl)amino]acetic acid

Traditional Name

[({5-[3-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-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(OS(=O)(=O)C2=CC=CC=C12)C1=CC(C)=C(O)C(CN(CC(O)=O)CC(O)=O)=C1

InChI Identifier

InChI=1S/C31H32N2O13S/c1-17-7-21(9-19(29(17)42)11-32(13-25(34)35)14-26(36)37)31(23-5-3-4-6-24(23)47(44,45)46-31)22-8-18(2)30(43)20(10-22)12-33(15-27(38)39)16-28(40)41/h3-10,42-43H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)

InChI Key

ORZHVTYKPFFVMG-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Benzofuranone
Phthalide
Benzoxathiole
Benzylamine
O-cresol
Phenylmethylamine
Aralkylamine
Phenol
Toluene
Monocyclic benzene moiety
Benzenoid
Organosulfonic acid ester
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Amino acid or derivatives
Amino acid
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organooxygen compound
Amine
Organic nitrogen 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	1.85	ALOGPS
logP	-2.8	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	1.7	ChemAxon
pKa (Strongest Basic)	7.51	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	239.51 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	165.62 m³·mol⁻¹	ChemAxon
Polarizability	64.75 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
AllCCS	[M+H]+	243.107	32859911
AllCCS	[M+H-H2O]+	242.242	32859911
AllCCS	[M+Na]+	244.082	32859911
AllCCS	[M+NH4]+	243.87	32859911
AllCCS	[M-H]-	241.686	32859911
AllCCS	[M+Na-2H]-	244.202	32859911
AllCCS	[M+HCOO]-	247.09	32859911
DeepCCS	[M-2H]-	272.899	30932474
DeepCCS	[M+Na]+	247.089	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Xylenol orange	CC1=C(O)C(CN(CC(O)=O)CC(O)=O)=CC(=C1)C1(OS(=O)(=O)C2=CC=CC=C12)C1=CC(C)=C(O)C(CN(CC(O)=O)CC(O)=O)=C1	7611.1	Standard polar	33892256
Xylenol orange	CC1=C(O)C(CN(CC(O)=O)CC(O)=O)=CC(=C1)C1(OS(=O)(=O)C2=CC=CC=C12)C1=CC(C)=C(O)C(CN(CC(O)=O)CC(O)=O)=C1	3984.1	Standard non polar	33892256
Xylenol orange	CC1=C(O)C(CN(CC(O)=O)CC(O)=O)=CC(=C1)C1(OS(=O)(=O)C2=CC=CC=C12)C1=CC(C)=C(O)C(CN(CC(O)=O)CC(O)=O)=C1	5812.8	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 - Xylenol orange GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xylenol orange GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xylenol orange GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xylenol orange GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xylenol orange GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xylenol orange GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xylenol orange GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xylenol orange GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xylenol orange GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xylenol orange GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xylenol orange GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xylenol orange GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xylenol orange GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xylenol orange GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

65838

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 Xylenol orange (HMDB0259939)

MOL for HMDB0259939 (Xylenol orange)

3D MOL for HMDB0259939 (Xylenol orange)

3D SDF for HMDB0259939 (Xylenol orange)

3D-SDF for HMDB0259939 (Xylenol orange)

PDB for HMDB0259939 (Xylenol orange)

3D PDB for HMDB0259939 (Xylenol orange)

SMILES for HMDB0259939 (Xylenol orange)

INCHI for HMDB0259939 (Xylenol orange)

Structure for HMDB0259939 (Xylenol orange)

3D Structure for HMDB0259939 (Xylenol orange)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

NMR Spectra