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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:25:21 UTC

Update Date

2021-09-26 22:59:32 UTC

HMDB ID

HMDB0248957

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benoxaprofen glucuronide

Description

Benoxaprofen glucuronide belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Based on a literature review very few articles have been published on Benoxaprofen glucuronide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benoxaprofen glucuronide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benoxaprofen glucuronide 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

  Mrv1652309112105252D          

 33 36  0  0  0  0            999 V2000
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 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
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 25 31  1  0  0  0  0
 24 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  END

HMDB0248957
     RDKit          3D
Benoxaprofen glucuronide
 53 56  0  0  0  0  0  0  0  0999 V2000
   -0.8885   -2.7701    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457   -1.3231    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586   -0.4865   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516    0.2081   -1.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103   -0.4565    0.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180    0.3232   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4434   -0.5045   -1.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7712   -0.2306   -1.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5430   -0.6579   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9999   -1.2404    0.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9038   -0.4224   -0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9494    1.2713   -1.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2806    1.5970   -1.8544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5513    1.8811   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5287    3.2479   -0.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2498    1.3158    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553    2.3966    0.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667   -1.1669    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213   -1.4813   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167   -1.3556   -1.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218   -0.9072   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142   -0.6876   -0.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362   -0.2498    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8464    0.0915    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7435   -0.0365   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0840    0.2823   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5433    0.7342    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2420    1.1262    1.0248 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6723    0.8674    1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3206    0.5477    1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352   -0.1868    1.2334 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -0.5889    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739   -0.7183    1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -3.4738    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491   -2.8555   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546   -2.9739    1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   -1.0301    1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705    0.8600   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2018   -0.7278   -2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5745   -0.8507   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3034    1.6533   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3693    2.3114   -2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3794    1.6201    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3647    3.6491   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3744    0.9102    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182    2.7493    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443   -1.8429   -1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620   -1.6076   -2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3545   -0.3989   -1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7791    0.1793   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9971    1.2206    2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6241    0.6503    2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -0.4616    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  2 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 23 31  2  0
 31 32  1  0
 32 33  2  0
 16  6  1  0
 33 18  1  0
 32 21  1  0
 30 24  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  6 38  1  0
  8 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 20 48  1  0
 25 49  1  0
 26 50  1  0
 29 51  1  0
 30 52  1  0
 33 53  1  0
M  END

  Mrv1652309112105252D          

 33 36  0  0  0  0            999 V2000
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 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
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 25 31  1  0  0  0  0
 24 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248957

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C1=CC2=C(OC(=N2)C2=CC=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20ClNO9/c1-9(21(30)33-22-17(27)15(25)16(26)18(32-22)20(28)29)11-4-7-14-13(8-11)24-19(31-14)10-2-5-12(23)6-3-10/h2-9,15-18,22,25-27H,1H3,(H,28,29)

> <INCHI_KEY>
FMHXTOVNUBYPFK-UHFFFAOYSA-N

> <FORMULA>
C22H20ClNO9

> <MOLECULAR_WEIGHT>
477.85

> <EXACT_MASS>
477.0826589

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
46.9824626932024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-({2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
2.1816213446666666

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212675282033354

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3025488317211344

> <JCHEM_PKA_STRONGEST_BASIC>
0.09070092356119408

> <JCHEM_POLAR_SURFACE_AREA>
159.54999999999998

> <JCHEM_REFRACTIVITY>
120.81019999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248957
     RDKit          3D
Benoxaprofen glucuronide
 53 56  0  0  0  0  0  0  0  0999 V2000
   -0.8885   -2.7701    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457   -1.3231    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586   -0.4865   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516    0.2081   -1.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103   -0.4565    0.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180    0.3232   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4434   -0.5045   -1.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7712   -0.2306   -1.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5430   -0.6579   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9999   -1.2404    0.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9038   -0.4224   -0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9494    1.2713   -1.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2806    1.5970   -1.8544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5513    1.8811   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5287    3.2479   -0.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2498    1.3158    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553    2.3966    0.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667   -1.1669    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213   -1.4813   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167   -1.3556   -1.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218   -0.9072   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142   -0.6876   -0.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362   -0.2498    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8464    0.0915    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7435   -0.0365   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0840    0.2823   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5433    0.7342    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2420    1.1262    1.0248 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6723    0.8674    1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3206    0.5477    1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352   -0.1868    1.2334 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -0.5889    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739   -0.7183    1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -3.4738    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491   -2.8555   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546   -2.9739    1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   -1.0301    1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705    0.8600   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2018   -0.7278   -2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5745   -0.8507   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3034    1.6533   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3693    2.3114   -2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3794    1.6201    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3647    3.6491   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3744    0.9102    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182    2.7493    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443   -1.8429   -1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620   -1.6076   -2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3545   -0.3989   -1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7791    0.1793   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9971    1.2206    2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6241    0.6503    2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -0.4616    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  2 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 23 31  2  0
 31 32  1  0
 32 33  2  0
 16  6  1  0
 33 18  1  0
 32 21  1  0
 30 24  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  6 38  1  0
  8 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 20 48  1  0
 25 49  1  0
 26 50  1  0
 29 51  1  0
 30 52  1  0
 33 53  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       5.198  -0.237   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.793   2.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.023   4.177   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.483   4.177   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0      -7.333   2.843   0.000  0.00  0.00          Cl+0
HETATM   19  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.531   3.613   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.865   1.303   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.199   2.073   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.199   3.613   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.533   4.383   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.866   3.613   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.866   2.073   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.533   1.303   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.200   1.303   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.534   2.073   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      13.200  -0.237   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      13.200   4.383   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.533   5.923   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.865   4.383   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    5                                                       
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15                                                            
CONECT   19    2   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   33                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   25                                                            
CONECT   32   24                                                            
CONECT   33   23                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0248957
HETATM    1  C1  UNL     1      -0.889  -2.770   0.534  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.446  -1.323   0.721  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.359  -0.486  -0.113  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.852   0.208  -1.030  1.00  0.00           O  
HETATM    5  O2  UNL     1      -2.710  -0.456   0.092  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.618   0.323  -0.675  1.00  0.00           C  
HETATM    7  O3  UNL     1      -4.443  -0.505  -1.352  1.00  0.00           O  
HETATM    8  C5  UNL     1      -5.771  -0.231  -1.394  1.00  0.00           C  
HETATM    9  C6  UNL     1      -6.543  -0.658  -0.233  1.00  0.00           C  
HETATM   10  O4  UNL     1      -6.000  -1.240   0.730  1.00  0.00           O  
HETATM   11  O5  UNL     1      -7.904  -0.422  -0.181  1.00  0.00           O  
HETATM   12  C7  UNL     1      -5.949   1.271  -1.600  1.00  0.00           C  
HETATM   13  O6  UNL     1      -7.281   1.597  -1.854  1.00  0.00           O  
HETATM   14  C8  UNL     1      -5.551   1.881  -0.249  1.00  0.00           C  
HETATM   15  O7  UNL     1      -5.529   3.248  -0.413  1.00  0.00           O  
HETATM   16  C9  UNL     1      -4.250   1.316   0.238  1.00  0.00           C  
HETATM   17  O8  UNL     1      -3.355   2.397   0.359  1.00  0.00           O  
HETATM   18  C10 UNL     1       0.967  -1.167   0.288  1.00  0.00           C  
HETATM   19  C11 UNL     1       1.321  -1.481  -1.012  1.00  0.00           C  
HETATM   20  C12 UNL     1       2.617  -1.356  -1.469  1.00  0.00           C  
HETATM   21  C13 UNL     1       3.622  -0.907  -0.641  1.00  0.00           C  
HETATM   22  O9  UNL     1       4.914  -0.688  -0.779  1.00  0.00           O  
HETATM   23  C14 UNL     1       5.436  -0.250   0.341  1.00  0.00           C  
HETATM   24  C15 UNL     1       6.846   0.092   0.533  1.00  0.00           C  
HETATM   25  C16 UNL     1       7.743  -0.036  -0.505  1.00  0.00           C  
HETATM   26  C17 UNL     1       9.084   0.282  -0.343  1.00  0.00           C  
HETATM   27  C18 UNL     1       9.543   0.734   0.862  1.00  0.00           C  
HETATM   28 CL1  UNL     1      11.242   1.126   1.025  1.00  0.00          CL  
HETATM   29  C19 UNL     1       8.672   0.867   1.898  1.00  0.00           C  
HETATM   30  C20 UNL     1       7.321   0.548   1.742  1.00  0.00           C  
HETATM   31  N1  UNL     1       4.435  -0.187   1.233  1.00  0.00           N  
HETATM   32  C21 UNL     1       3.287  -0.589   0.659  1.00  0.00           C  
HETATM   33  C22 UNL     1       1.974  -0.718   1.115  1.00  0.00           C  
HETATM   34  H1  UNL     1      -0.054  -3.474   0.725  1.00  0.00           H  
HETATM   35  H2  UNL     1      -1.249  -2.855  -0.512  1.00  0.00           H  
HETATM   36  H3  UNL     1      -1.755  -2.974   1.202  1.00  0.00           H  
HETATM   37  H4  UNL     1      -0.561  -1.030   1.789  1.00  0.00           H  
HETATM   38  H5  UNL     1      -2.971   0.860  -1.430  1.00  0.00           H  
HETATM   39  H6  UNL     1      -6.202  -0.728  -2.288  1.00  0.00           H  
HETATM   40  H7  UNL     1      -8.575  -0.851  -0.822  1.00  0.00           H  
HETATM   41  H8  UNL     1      -5.303   1.653  -2.414  1.00  0.00           H  
HETATM   42  H9  UNL     1      -7.369   2.311  -2.552  1.00  0.00           H  
HETATM   43  H10 UNL     1      -6.379   1.620   0.443  1.00  0.00           H  
HETATM   44  H11 UNL     1      -6.365   3.649  -0.109  1.00  0.00           H  
HETATM   45  H12 UNL     1      -4.374   0.910   1.263  1.00  0.00           H  
HETATM   46  H13 UNL     1      -3.318   2.749   1.279  1.00  0.00           H  
HETATM   47  H14 UNL     1       0.544  -1.843  -1.702  1.00  0.00           H  
HETATM   48  H15 UNL     1       2.862  -1.608  -2.485  1.00  0.00           H  
HETATM   49  H16 UNL     1       7.354  -0.399  -1.457  1.00  0.00           H  
HETATM   50  H17 UNL     1       9.779   0.179  -1.160  1.00  0.00           H  
HETATM   51  H18 UNL     1       8.997   1.221   2.863  1.00  0.00           H  
HETATM   52  H19 UNL     1       6.624   0.650   2.558  1.00  0.00           H  
HETATM   53  H20 UNL     1       1.737  -0.462   2.141  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   18   37
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   16   38
CONECT    7    8
CONECT    8    9   12   39
CONECT    9   10   10   11
CONECT   11   40
CONECT   12   13   14   41
CONECT   13   42
CONECT   14   15   16   43
CONECT   15   44
CONECT   16   17   45
CONECT   17   46
CONECT   18   19   19   33
CONECT   19   20   47
CONECT   20   21   21   48
CONECT   21   22   32
CONECT   22   23
CONECT   23   24   31   31
CONECT   24   25   25   30
CONECT   25   26   49
CONECT   26   27   27   50
CONECT   27   28   29
CONECT   29   30   30   51
CONECT   30   52
CONECT   31   32
CONECT   32   33   33
CONECT   33   53
END

HMDB0248957
     RDKit          3D
Benoxaprofen glucuronide
 53 56  0  0  0  0  0  0  0  0999 V2000
   -0.8885   -2.7701    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457   -1.3231    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586   -0.4865   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516    0.2081   -1.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103   -0.4565    0.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180    0.3232   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4434   -0.5045   -1.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7712   -0.2306   -1.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5430   -0.6579   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9999   -1.2404    0.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9038   -0.4224   -0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9494    1.2713   -1.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2806    1.5970   -1.8544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5513    1.8811   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5287    3.2479   -0.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2498    1.3158    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553    2.3966    0.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667   -1.1669    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213   -1.4813   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167   -1.3556   -1.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218   -0.9072   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142   -0.6876   -0.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362   -0.2498    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8464    0.0915    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7435   -0.0365   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0840    0.2823   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5433    0.7342    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2420    1.1262    1.0248 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6723    0.8674    1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3206    0.5477    1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352   -0.1868    1.2334 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -0.5889    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739   -0.7183    1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -3.4738    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491   -2.8555   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546   -2.9739    1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   -1.0301    1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705    0.8600   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2018   -0.7278   -2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5745   -0.8507   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3034    1.6533   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3693    2.3114   -2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3794    1.6201    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3647    3.6491   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3744    0.9102    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182    2.7493    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443   -1.8429   -1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620   -1.6076   -2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3545   -0.3989   -1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7791    0.1793   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9971    1.2206    2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6241    0.6503    2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -0.4616    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  2 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 23 31  2  0
 31 32  1  0
 32 33  2  0
 16  6  1  0
 33 18  1  0
 32 21  1  0
 30 24  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  6 38  1  0
  8 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 20 48  1  0
 25 49  1  0
 26 50  1  0
 29 51  1  0
 30 52  1  0
 33 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-({2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₂₂H₂₀ClNO₉

Average Molecular Weight

477.85

Monoisotopic Molecular Weight

477.0826589

IUPAC Name

6-({2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C1=CC2=C(OC(=N2)C2=CC=C(Cl)C=C2)C=C1

InChI Identifier

InChI=1S/C22H20ClNO9/c1-9(21(30)33-22-17(27)15(25)16(26)18(32-22)20(28)29)11-4-7-14-13(8-11)24-19(31-14)10-2-5-12(23)6-3-10/h2-9,15-18,22,25-27H,1H3,(H,28,29)

InChI Key

FMHXTOVNUBYPFK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Hexose monosaccharide
Phenyl-1,3-oxazole
Benzoxazole
Halobenzene
Chlorobenzene
Beta-hydroxy acid
Aryl chloride
Aryl halide
Monosaccharide
Benzenoid
Dicarboxylic acid or derivatives
Pyran
Monocyclic benzene moiety
Oxane
Hydroxy acid
Azole
Oxazole
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Oxacycle
Azacycle
Carboxylic acid derivative
Acetal
Carboxylic acid
Organoheterocyclic compound
Polyol
Carbonyl group
Organochloride
Organohalogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Alcohol
Hydrocarbon derivative
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)

Source

Exogenous

Exogenous (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	1.98	ALOGPS
logP	2.18	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	0.091	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.55 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	120.81 m³·mol⁻¹	ChemAxon
Polarizability	46.98 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	197.829	30932474
DeepCCS	[M-H]-	195.434	30932474
DeepCCS	[M-2H]-	228.316	30932474
DeepCCS	[M+Na]+	203.742	30932474
AllCCS	[M+H]+	206.7	32859911
AllCCS	[M+H-H2O]+	204.8	32859911
AllCCS	[M+NH4]+	208.5	32859911
AllCCS	[M+Na]+	209.0	32859911
AllCCS	[M-H]-	200.2	32859911
AllCCS	[M+Na-2H]-	200.6	32859911
AllCCS	[M+HCOO]-	201.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benoxaprofen glucuronide	CC(C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C1=CC2=C(OC(=N2)C2=CC=C(Cl)C=C2)C=C1	5493.0	Standard polar	33892256
Benoxaprofen glucuronide	CC(C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C1=CC2=C(OC(=N2)C2=CC=C(Cl)C=C2)C=C1	3772.0	Standard non polar	33892256
Benoxaprofen glucuronide	CC(C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C1=CC2=C(OC(=N2)C2=CC=C(Cl)C=C2)C=C1	4094.7	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 - Benoxaprofen glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-9720100000-28b111a3aa5b64d3d059	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benoxaprofen glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benoxaprofen glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benoxaprofen glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benoxaprofen glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benoxaprofen glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benoxaprofen glucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benoxaprofen glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benoxaprofen glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benoxaprofen glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benoxaprofen glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benoxaprofen glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benoxaprofen glucuronide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benoxaprofen glucuronide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benoxaprofen glucuronide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benoxaprofen glucuronide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benoxaprofen glucuronide GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benoxaprofen glucuronide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benoxaprofen glucuronide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benoxaprofen glucuronide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benoxaprofen glucuronide GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benoxaprofen glucuronide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benoxaprofen glucuronide GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benoxaprofen glucuronide GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benoxaprofen glucuronide GC-MS (TBDMS_2_4) - 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 - Benoxaprofen glucuronide 10V, Positive-QTOF	splash10-0a59-0090500000-aafa480fe78ee8c2e036	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benoxaprofen glucuronide 20V, Positive-QTOF	splash10-0a4i-0090000000-ea733e4efbbe63a6a4fd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benoxaprofen glucuronide 40V, Positive-QTOF	splash10-0a4i-2591000000-ed6ccc9067ebb2275ebd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benoxaprofen glucuronide 10V, Negative-QTOF	splash10-0kdi-0293600000-526c6d8e532683b7cfa6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benoxaprofen glucuronide 20V, Negative-QTOF	splash10-0a4i-1191300000-57baa00368908b0fe2d6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benoxaprofen glucuronide 40V, Negative-QTOF	splash10-0a59-9082000000-17b1c0341b439124d49d	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53463374

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 Benoxaprofen glucuronide (HMDB0248957)

MOL for HMDB0248957 (Benoxaprofen glucuronide)

3D MOL for HMDB0248957 (Benoxaprofen glucuronide)

3D SDF for HMDB0248957 (Benoxaprofen glucuronide)

3D-SDF for HMDB0248957 (Benoxaprofen glucuronide)

PDB for HMDB0248957 (Benoxaprofen glucuronide)

3D PDB for HMDB0248957 (Benoxaprofen glucuronide)

SMILES for HMDB0248957 (Benoxaprofen glucuronide)

INCHI for HMDB0248957 (Benoxaprofen glucuronide)

Structure for HMDB0248957 (Benoxaprofen glucuronide)

3D Structure for HMDB0248957 (Benoxaprofen glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra