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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:34:14 UTC

Update Date

2021-09-26 23:04:13 UTC

HMDB ID

HMDB0251923

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ertugliflozin

Description

5-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on 5-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ertugliflozin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ertugliflozin 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


  Mrv1652309112111342D          

 30 33  0  0  0  0            999 V2000
    1.3336   -7.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -6.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124   -6.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960   -5.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -4.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748   -3.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632   -3.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679   -4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843   -5.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467   -2.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420   -2.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -2.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512   -2.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255   -1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    1.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    1.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361    0.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    1.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    0.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676    2.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    2.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    0.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231   -0.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -3.4008    0.0000 Cl  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  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 19 28  1  0  0  0  0
 18 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END

HMDB0251923
     RDKit          3D
Ertugliflozin
 55 58  0  0  0  0  0  0  0  0999 V2000
    7.7838    0.0861   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0701   -1.0426    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2410   -0.8957    1.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556   -1.0179    1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0472   -0.7794    2.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920   -0.8761    2.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975   -1.2245    1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574   -1.2759    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -0.2331    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823   -0.4609    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682    0.4133   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8404    0.3770   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877   -0.0125   -1.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800   -0.2551   -1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8317   -0.3866   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6787   -1.5901    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7809   -1.6438    1.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352   -0.4672    0.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5648    0.8413    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4124    0.5420    1.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    1.8241    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992    1.4203    1.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844    1.7964   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950    2.3217   -1.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    1.5443   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862    1.7871   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    0.8832   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744    1.2443    0.1871 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8217   -1.4624    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919   -1.3579    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3108   -0.2257   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2586    0.9217   -0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7912    0.5079   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8438   -1.9845   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374   -0.9982    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5722   -0.5226    3.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833   -0.6871    3.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -1.3833    2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613   -2.2701    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618   -1.3518    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0840    0.5719   -2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8540   -1.2058   -2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6974   -1.3757   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2690   -2.4898   -0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2888   -2.4879    1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1299    1.3212   -0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4439    1.3088    1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9492    2.8198    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000    2.0713    2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    2.4384    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570    3.2823   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426    2.2594   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    2.6788   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947   -1.7155   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7505   -1.5829   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  7 29  1  0
 29 30  2  0
 30  4  1  0
 27  9  1  0
 18 12  1  0
 23 12  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 29 54  1  0
 30 55  1  0
M  END


  Mrv1652309112111342D          

 30 33  0  0  0  0            999 V2000
    1.3336   -7.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -6.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124   -6.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960   -5.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -4.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748   -3.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632   -3.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679   -4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843   -5.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467   -2.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420   -2.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -2.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512   -2.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255   -1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    1.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    1.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361    0.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    1.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    0.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676    2.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    2.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    0.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231   -0.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -3.4008    0.0000 Cl  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  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 19 28  1  0  0  0  0
 18 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251923

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)C23OCC(CO)(O2)C(O)C(O)C3O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3

> <INCHI_KEY>
MCIACXAZCBVDEE-UHFFFAOYSA-N

> <FORMULA>
C22H25ClO7

> <MOLECULAR_WEIGHT>
436.89

> <EXACT_MASS>
436.1288808

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
44.622404922322204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.316586535666666

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.960531929821933

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.980119103109944

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1476481593402514

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
109.0692

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251923
     RDKit          3D
Ertugliflozin
 55 58  0  0  0  0  0  0  0  0999 V2000
    7.7838    0.0861   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0701   -1.0426    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2410   -0.8957    1.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556   -1.0179    1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0472   -0.7794    2.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920   -0.8761    2.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975   -1.2245    1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574   -1.2759    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -0.2331    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823   -0.4609    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682    0.4133   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8404    0.3770   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877   -0.0125   -1.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800   -0.2551   -1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8317   -0.3866   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6787   -1.5901    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7809   -1.6438    1.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352   -0.4672    0.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5648    0.8413    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4124    0.5420    1.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    1.8241    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992    1.4203    1.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844    1.7964   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950    2.3217   -1.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    1.5443   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862    1.7871   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    0.8832   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744    1.2443    0.1871 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8217   -1.4624    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919   -1.3579    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3108   -0.2257   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2586    0.9217   -0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7912    0.5079   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8438   -1.9845   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374   -0.9982    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5722   -0.5226    3.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833   -0.6871    3.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -1.3833    2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613   -2.2701    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618   -1.3518    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0840    0.5719   -2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8540   -1.2058   -2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6974   -1.3757   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2690   -2.4898   -0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2888   -2.4879    1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1299    1.3212   -0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4439    1.3088    1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9492    2.8198    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000    2.0713    2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    2.4384    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570    3.2823   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426    2.2594   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    2.6788   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947   -1.7155   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7505   -1.5829   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  7 29  1  0
 29 30  2  0
 30  4  1  0
 27  9  1  0
 18 12  1  0
 23 12  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 29 54  1  0
 30 55  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       2.489 -13.995   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.832 -12.493   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.703 -11.446   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.046  -9.944   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.917  -8.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.260  -7.396   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.731  -6.942   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.860  -7.989   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.517  -9.490   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.074  -5.440   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.945  -4.393   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.473  -4.847   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.655  -3.799   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.313  -2.298   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.159  -1.844   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.288  -2.891   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.501  -0.343   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.003   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.671   1.388   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.003   2.775   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.501   3.118   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.934   1.388   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.297   2.158   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.297   0.618   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.159   4.619   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.313   5.073   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.963   3.979   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.211   1.388   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.963  -1.204   0.000  0.00  0.00           O+0
HETATM   30 Cl   UNK     0       0.131  -6.348   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   30                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18   22   24                                             
CONECT   18   17   19   29                                                  
CONECT   19   18   20   28                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   23   25                                             
CONECT   22   21   17                                                       
CONECT   23   21   24                                                       
CONECT   24   23   17                                                       
CONECT   25   21   26                                                       
CONECT   26   25                                                            
CONECT   27   20                                                            
CONECT   28   19                                                            
CONECT   29   18                                                            
CONECT   30   12                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0251923
HETATM    1  C1  UNL     1       7.784   0.086  -0.748  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.070  -1.043   0.229  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.241  -0.896   1.357  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.856  -1.018   1.270  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.047  -0.779   2.394  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.692  -0.876   2.348  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.998  -1.224   1.170  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.557  -1.276   1.147  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.810  -0.233   0.449  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.582  -0.461   0.282  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.368   0.413  -0.395  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.840   0.377  -0.579  1.00  0.00           C  
HETATM   13  O2  UNL     1      -3.188  -0.012  -1.880  1.00  0.00           O  
HETATM   14  C12 UNL     1      -4.580  -0.255  -1.776  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.832  -0.387  -0.316  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.679  -1.590   0.053  1.00  0.00           C  
HETATM   17  O3  UNL     1      -5.781  -1.644   1.448  1.00  0.00           O  
HETATM   18  O4  UNL     1      -3.535  -0.467   0.247  1.00  0.00           O  
HETATM   19  C15 UNL     1      -5.565   0.841   0.182  1.00  0.00           C  
HETATM   20  O5  UNL     1      -6.412   0.542   1.214  1.00  0.00           O  
HETATM   21  C16 UNL     1      -4.500   1.824   0.648  1.00  0.00           C  
HETATM   22  O6  UNL     1      -4.099   1.420   1.919  1.00  0.00           O  
HETATM   23  C17 UNL     1      -3.384   1.796  -0.335  1.00  0.00           C  
HETATM   24  O7  UNL     1      -3.795   2.322  -1.554  1.00  0.00           O  
HETATM   25  C18 UNL     1      -0.750   1.544  -0.922  1.00  0.00           C  
HETATM   26  C19 UNL     1       0.586   1.787  -0.773  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.407   0.883  -0.067  1.00  0.00           C  
HETATM   28 CL1  UNL     1       3.074   1.244   0.187  1.00  0.00          CL  
HETATM   29  C21 UNL     1       3.822  -1.462   0.067  1.00  0.00           C  
HETATM   30  C22 UNL     1       5.192  -1.358   0.136  1.00  0.00           C  
HETATM   31  H1  UNL     1       7.311  -0.226  -1.680  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.259   0.922  -0.202  1.00  0.00           H  
HETATM   33  H3  UNL     1       8.791   0.508  -1.074  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.844  -1.985  -0.285  1.00  0.00           H  
HETATM   35  H5  UNL     1       9.137  -0.998   0.535  1.00  0.00           H  
HETATM   36  H6  UNL     1       5.572  -0.523   3.323  1.00  0.00           H  
HETATM   37  H7  UNL     1       3.083  -0.687   3.205  1.00  0.00           H  
HETATM   38  H8  UNL     1       1.197  -1.383   2.217  1.00  0.00           H  
HETATM   39  H9  UNL     1       1.261  -2.270   0.663  1.00  0.00           H  
HETATM   40  H10 UNL     1      -1.062  -1.352   0.708  1.00  0.00           H  
HETATM   41  H11 UNL     1      -5.084   0.572  -2.289  1.00  0.00           H  
HETATM   42  H12 UNL     1      -4.854  -1.206  -2.322  1.00  0.00           H  
HETATM   43  H13 UNL     1      -6.697  -1.376  -0.356  1.00  0.00           H  
HETATM   44  H14 UNL     1      -5.269  -2.490  -0.408  1.00  0.00           H  
HETATM   45  H15 UNL     1      -6.289  -2.488   1.653  1.00  0.00           H  
HETATM   46  H16 UNL     1      -6.130   1.321  -0.638  1.00  0.00           H  
HETATM   47  H17 UNL     1      -6.444   1.309   1.843  1.00  0.00           H  
HETATM   48  H18 UNL     1      -4.949   2.820   0.698  1.00  0.00           H  
HETATM   49  H19 UNL     1      -3.500   2.071   2.332  1.00  0.00           H  
HETATM   50  H20 UNL     1      -2.572   2.438   0.090  1.00  0.00           H  
HETATM   51  H21 UNL     1      -3.657   3.282  -1.675  1.00  0.00           H  
HETATM   52  H22 UNL     1      -1.343   2.259  -1.466  1.00  0.00           H  
HETATM   53  H23 UNL     1       1.104   2.679  -1.174  1.00  0.00           H  
HETATM   54  H24 UNL     1       3.295  -1.715  -0.865  1.00  0.00           H  
HETATM   55  H25 UNL     1       5.751  -1.583  -0.774  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4
CONECT    4    5    5   30
CONECT    5    6   36
CONECT    6    7    7   37
CONECT    7    8   29
CONECT    8    9   38   39
CONECT    9   10   10   27
CONECT   10   11   40
CONECT   11   12   25   25
CONECT   12   13   18   23
CONECT   13   14
CONECT   14   15   41   42
CONECT   15   16   18   19
CONECT   16   17   43   44
CONECT   17   45
CONECT   19   20   21   46
CONECT   20   47
CONECT   21   22   23   48
CONECT   22   49
CONECT   23   24   50
CONECT   24   51
CONECT   25   26   52
CONECT   26   27   27   53
CONECT   27   28
CONECT   29   30   30   54
CONECT   30   55
END

HMDB0251923
     RDKit          3D
Ertugliflozin
 55 58  0  0  0  0  0  0  0  0999 V2000
    7.7838    0.0861   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0701   -1.0426    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2410   -0.8957    1.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556   -1.0179    1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0472   -0.7794    2.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920   -0.8761    2.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975   -1.2245    1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574   -1.2759    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -0.2331    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823   -0.4609    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682    0.4133   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8404    0.3770   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877   -0.0125   -1.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800   -0.2551   -1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8317   -0.3866   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6787   -1.5901    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7809   -1.6438    1.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352   -0.4672    0.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5648    0.8413    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4124    0.5420    1.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    1.8241    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992    1.4203    1.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844    1.7964   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950    2.3217   -1.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    1.5443   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862    1.7871   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    0.8832   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744    1.2443    0.1871 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8217   -1.4624    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919   -1.3579    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3108   -0.2257   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2586    0.9217   -0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7912    0.5079   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8438   -1.9845   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374   -0.9982    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5722   -0.5226    3.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833   -0.6871    3.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -1.3833    2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613   -2.2701    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618   -1.3518    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0840    0.5719   -2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8540   -1.2058   -2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6974   -1.3757   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2690   -2.4898   -0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2888   -2.4879    1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1299    1.3212   -0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4439    1.3088    1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9492    2.8198    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000    2.0713    2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    2.4384    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570    3.2823   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426    2.2594   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    2.6788   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947   -1.7155   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7505   -1.5829   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  7 29  1  0
 29 30  2  0
 30  4  1  0
 27  9  1  0
 18 12  1  0
 23 12  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 29 54  1  0
 30 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₅ClO₇

Average Molecular Weight

436.89

Monoisotopic Molecular Weight

436.1288808

IUPAC Name

5-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

Traditional Name

5-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

CAS Registry Number

Not Available

SMILES

CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)C23OCC(CO)(O2)C(O)C(O)C3O)C=C1

InChI Identifier

InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3

InChI Key

MCIACXAZCBVDEE-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenoxy compound
Phenol ether
Halobenzene
Chlorobenzene
Oxepane
Ketal
Alkyl aryl ether
Monosaccharide
Oxane
Aryl chloride
Aryl halide
Meta-dioxolane
Secondary alcohol
Polyol
Ether
Organoheterocyclic compound
Oxacycle
Acetal
Organic oxygen compound
Organohalogen compound
Organochloride
Organooxygen compound
Primary alcohol
Alcohol
Hydrocarbon derivative
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	2.21	ALOGPS
logP	2.32	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.98	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	109.07 m³·mol⁻¹	ChemAxon
Polarizability	44.62 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-2H]-	242.102	30932474
DeepCCS	[M+Na]+	217.33	30932474
AllCCS	[M+H]+	200.4	32859911
AllCCS	[M+H-H2O]+	198.3	32859911
AllCCS	[M+NH4]+	202.4	32859911
AllCCS	[M+Na]+	203.0	32859911
AllCCS	[M-H]-	196.2	32859911
AllCCS	[M+Na-2H]-	196.6	32859911
AllCCS	[M+HCOO]-	197.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ertugliflozin	CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)C23OCC(CO)(O2)C(O)C(O)C3O)C=C1	4243.2	Standard polar	33892256
Ertugliflozin	CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)C23OCC(CO)(O2)C(O)C(O)C3O)C=C1	3419.9	Standard non polar	33892256
Ertugliflozin	CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)C23OCC(CO)(O2)C(O)C(O)C3O)C=C1	3659.3	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 - Ertugliflozin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6s-1009700000-240916cdc39ed01f98ca	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ertugliflozin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ertugliflozin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ertugliflozin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ertugliflozin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ertugliflozin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ertugliflozin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ertugliflozin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ertugliflozin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ertugliflozin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ertugliflozin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ertugliflozin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ertugliflozin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ertugliflozin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ertugliflozin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ertugliflozin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ertugliflozin GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ertugliflozin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ertugliflozin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ertugliflozin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ertugliflozin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ertugliflozin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ertugliflozin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ertugliflozin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ertugliflozin GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	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 - Ertugliflozin 10V, Positive-QTOF	splash10-000i-0000900000-1f4a0f611fca36ee015d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ertugliflozin 20V, Positive-QTOF	splash10-000i-1101900000-29953d1fcc53c4691783	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ertugliflozin 40V, Positive-QTOF	splash10-05mt-0258900000-38282f610610d7c71b4c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ertugliflozin 10V, Negative-QTOF	splash10-000i-0000900000-9f296a3971d982e954ba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ertugliflozin 20V, Negative-QTOF	splash10-0a7r-3004900000-502c4389fec4ee07e71a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ertugliflozin 40V, Negative-QTOF	splash10-00lr-9044300000-47b96c4b26a7d1a52a42	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

57463130

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75075340

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 Ertugliflozin (HMDB0251923)

MOL for HMDB0251923 (Ertugliflozin)

3D MOL for HMDB0251923 (Ertugliflozin)

3D SDF for HMDB0251923 (Ertugliflozin)

3D-SDF for HMDB0251923 (Ertugliflozin)

PDB for HMDB0251923 (Ertugliflozin)

3D PDB for HMDB0251923 (Ertugliflozin)

SMILES for HMDB0251923 (Ertugliflozin)

INCHI for HMDB0251923 (Ertugliflozin)

Structure for HMDB0251923 (Ertugliflozin)

3D Structure for HMDB0251923 (Ertugliflozin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra