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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:23:34 UTC

Update Date

2021-09-26 23:04:00 UTC

HMDB ID

HMDB0251778

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Empagliflozin

Description

Empagliflozin belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review a significant number of articles have been published on Empagliflozin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Empagliflozin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Empagliflozin 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

  Mrv1652309112111232D          

 31 34  0  0  0  0            999 V2000
    4.1331   -6.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -7.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -7.5187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -6.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -6.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -5.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -5.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -4.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -4.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -5.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -5.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669   -1.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6104   -1.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -2.9491    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  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 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
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 22 29  1  0  0  0  0
 21 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END

HMDB0251778
     RDKit          3D
Empagliflozin
 58 61  0  0  0  0  0  0  0  0999 V2000
   -4.0163    1.6764   -1.9020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263    2.2118   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9613    1.4348    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369    1.4491    0.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957    0.3289    1.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5286   -0.5187    0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779   -1.8829    0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360   -2.6468    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490   -2.0304   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864   -2.9815   -1.8350 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918   -0.6617   -0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    0.0118   -1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471    0.0712   -1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098    0.9592   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    1.1104    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330    0.3867   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3748    0.5631    0.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5688   -0.0533   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5859    1.0372   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5686    0.9462    0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8284    0.3564    1.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   -0.6733    1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -0.4912   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -0.6399   -1.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    0.1018   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5984   -0.2780    2.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630   -1.3391    3.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6684   -0.6724    1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8595   -2.0218    1.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3602    0.0206   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5188    0.1359   -0.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256    2.3823   -2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9270    2.2693   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5863    3.2616   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7633    1.9204    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611    0.7205    2.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405   -2.4256    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -3.7182    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   -0.4217   -2.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721    1.0868   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131    1.5554    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783    1.7898    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5128   -0.7930   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0798    0.8491   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079    2.0594   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4245    0.2974    0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9183    1.9403    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8222   -1.5276    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3305   -0.9837    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -1.0805   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413   -1.3186   -2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844    1.1714   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0308    0.5262    2.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2051   -1.7973    3.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6245   -0.1879    1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4021   -2.3441    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5568   -0.4313   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5372   -0.7106   -1.3828 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  1  0
 23 24  2  0
 11 25  2  0
  5 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  3  1  0
 25  6  1  0
 24 13  1  0
 22 18  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  5 36  1  0
  7 37  1  0
  8 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
M  END

  Mrv1652309112111232D          

 31 34  0  0  0  0            999 V2000
    4.1331   -6.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -7.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -7.5187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -6.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -6.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -5.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -5.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -4.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -4.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -5.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -5.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669   -1.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6104   -1.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -2.9491    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  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 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
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 22 29  1  0  0  0  0
 21 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251778

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(C(O)C(O)C1O)C1=CC(CC2=CC=C(OC3CCOC3)C=C2)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2

> <INCHI_KEY>
OBWASQILIWPZMG-UHFFFAOYSA-N

> <FORMULA>
C23H27ClO7

> <MOLECULAR_WEIGHT>
450.91

> <EXACT_MASS>
450.1445309

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
46.450561547998134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-chloro-3-{[4-(oxolan-3-yloxy)phenyl]methyl}phenyl)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.6553187060000008

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.456757206604877

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.567882362588914

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979190369034347

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
113.79159999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-chloro-3-{[4-(oxolan-3-yloxy)phenyl]methyl}phenyl)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251778
     RDKit          3D
Empagliflozin
 58 61  0  0  0  0  0  0  0  0999 V2000
   -4.0163    1.6764   -1.9020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263    2.2118   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9613    1.4348    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369    1.4491    0.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957    0.3289    1.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5286   -0.5187    0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779   -1.8829    0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360   -2.6468    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490   -2.0304   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864   -2.9815   -1.8350 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918   -0.6617   -0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    0.0118   -1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471    0.0712   -1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098    0.9592   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    1.1104    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330    0.3867   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3748    0.5631    0.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5688   -0.0533   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5859    1.0372   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5686    0.9462    0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8284    0.3564    1.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   -0.6733    1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -0.4912   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -0.6399   -1.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    0.1018   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5984   -0.2780    2.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630   -1.3391    3.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6684   -0.6724    1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8595   -2.0218    1.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3602    0.0206   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5188    0.1359   -0.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256    2.3823   -2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9270    2.2693   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5863    3.2616   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7633    1.9204    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611    0.7205    2.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405   -2.4256    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -3.7182    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   -0.4217   -2.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721    1.0868   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131    1.5554    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783    1.7898    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5128   -0.7930   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0798    0.8491   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079    2.0594   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4245    0.2974    0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9183    1.9403    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8222   -1.5276    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3305   -0.9837    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -1.0805   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413   -1.3186   -2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844    1.1714   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0308    0.5262    2.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2051   -1.7973    3.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6245   -0.1879    1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4021   -2.3441    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5568   -0.4313   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5372   -0.7106   -1.3828 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  1  0
 23 24  2  0
 11 25  2  0
  5 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  3  1  0
 25  6  1  0
 24 13  1  0
 22 18  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  5 36  1  0
  7 37  1  0
  8 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  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       7.715 -12.570   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.239 -14.035   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.699 -14.035   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.223 -12.570   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.469 -11.665   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.469 -10.125   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.803  -9.355   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.803  -7.815   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.137  -7.045   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.470  -7.815   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.470  -9.355   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.137 -10.125   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.804  -7.045   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.804  -5.505   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.470  -4.735   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.470  -3.195   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.804  -2.425   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.138  -3.195   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.138  -4.735   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.471  -2.425   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.471  -0.885   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.805  -0.115   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.139  -0.885   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.139  -2.425   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.805  -3.195   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      18.472  -3.195   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      19.806  -2.425   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      18.472  -0.115   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      15.805   1.425   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      13.138  -0.115   0.000  0.00  0.00           O+0
HETATM   31 Cl   UNK     0       9.137  -5.505   0.000  0.00  0.00          Cl+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   31                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21   25                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   23                                                            
CONECT   29   22                                                            
CONECT   30   21                                                            
CONECT   31   15                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0258150
HETATM    1  O1  UNL     1      -6.724   1.089  -2.135  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.439  -0.199  -1.627  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.959   0.007  -0.198  1.00  0.00           C  
HETATM    4  O2  UNL     1      -4.855   0.782  -0.207  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.683   0.225   0.214  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.569   1.060  -0.312  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.564   1.510  -1.617  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.546   2.285  -2.128  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.473   2.651  -1.350  1.00  0.00           C  
HETATM   10 CL1  UNL     1       0.825   3.660  -1.990  1.00  0.00          CL  
HETATM   11  C8  UNL     1      -0.454   2.212  -0.036  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.686   2.577   0.804  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.880   1.740   0.577  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.967   0.908  -0.503  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.122   0.151  -0.678  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.176   0.221   0.208  1.00  0.00           C  
HETATM   17  O3  UNL     1       5.266  -0.552  -0.039  1.00  0.00           O  
HETATM   18  C14 UNL     1       6.448  -0.687   0.664  1.00  0.00           C  
HETATM   19  C15 UNL     1       7.675  -0.419  -0.223  1.00  0.00           C  
HETATM   20  C16 UNL     1       8.722  -1.191   0.540  1.00  0.00           C  
HETATM   21  O4  UNL     1       8.103  -2.214   1.198  1.00  0.00           O  
HETATM   22  C17 UNL     1       6.745  -2.113   1.079  1.00  0.00           C  
HETATM   23  C18 UNL     1       4.099   1.055   1.298  1.00  0.00           C  
HETATM   24  C19 UNL     1       2.950   1.800   1.461  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.489   1.433   0.458  1.00  0.00           C  
HETATM   26  C21 UNL     1      -3.458  -1.193  -0.153  1.00  0.00           C  
HETATM   27  O5  UNL     1      -3.167  -1.406  -1.491  1.00  0.00           O  
HETATM   28  C22 UNL     1      -4.606  -2.050   0.326  1.00  0.00           C  
HETATM   29  O6  UNL     1      -4.281  -2.723   1.505  1.00  0.00           O  
HETATM   30  C23 UNL     1      -5.857  -1.277   0.568  1.00  0.00           C  
HETATM   31  O7  UNL     1      -6.065  -0.988   1.933  1.00  0.00           O  
HETATM   32  H1  UNL     1      -6.046   1.695  -1.753  1.00  0.00           H  
HETATM   33  H2  UNL     1      -7.389  -0.761  -1.609  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.679  -0.620  -2.284  1.00  0.00           H  
HETATM   35  H4  UNL     1      -6.788   0.598   0.297  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.626   0.303   1.328  1.00  0.00           H  
HETATM   37  H6  UNL     1      -3.416   1.227  -2.254  1.00  0.00           H  
HETATM   38  H7  UNL     1      -1.584   2.619  -3.166  1.00  0.00           H  
HETATM   39  H8  UNL     1       0.417   2.613   1.892  1.00  0.00           H  
HETATM   40  H9  UNL     1       0.994   3.631   0.539  1.00  0.00           H  
HETATM   41  H10 UNL     1       1.148   0.838  -1.195  1.00  0.00           H  
HETATM   42  H11 UNL     1       3.158  -0.495  -1.542  1.00  0.00           H  
HETATM   43  H12 UNL     1       6.453  -0.052   1.548  1.00  0.00           H  
HETATM   44  H13 UNL     1       7.514  -0.918  -1.178  1.00  0.00           H  
HETATM   45  H14 UNL     1       7.886   0.653  -0.308  1.00  0.00           H  
HETATM   46  H15 UNL     1       9.524  -1.482  -0.154  1.00  0.00           H  
HETATM   47  H16 UNL     1       9.187  -0.468   1.262  1.00  0.00           H  
HETATM   48  H17 UNL     1       6.382  -2.820   0.316  1.00  0.00           H  
HETATM   49  H18 UNL     1       6.294  -2.364   2.065  1.00  0.00           H  
HETATM   50  H19 UNL     1       4.910   1.141   2.025  1.00  0.00           H  
HETATM   51  H20 UNL     1       2.882   2.469   2.332  1.00  0.00           H  
HETATM   52  H21 UNL     1      -1.461   1.097   1.486  1.00  0.00           H  
HETATM   53  H22 UNL     1      -2.550  -1.544   0.415  1.00  0.00           H  
HETATM   54  H23 UNL     1      -3.530  -2.286  -1.793  1.00  0.00           H  
HETATM   55  H24 UNL     1      -4.742  -2.860  -0.450  1.00  0.00           H  
HETATM   56  H25 UNL     1      -5.055  -3.318   1.705  1.00  0.00           H  
HETATM   57  H26 UNL     1      -6.719  -1.912   0.269  1.00  0.00           H  
HETATM   58  H27 UNL     1      -6.639  -0.208   2.062  1.00  0.00           H  
CONECT    1    2   32
CONECT    2    3   33   34
CONECT    3    4   30   35
CONECT    4    5
CONECT    5    6   26   36
CONECT    6    7    7   25
CONECT    7    8   37
CONECT    8    9    9   38
CONECT    9   10   11
CONECT   11   12   25   25
CONECT   12   13   39   40
CONECT   13   14   14   24
CONECT   14   15   41
CONECT   15   16   16   42
CONECT   16   17   23
CONECT   17   18
CONECT   18   19   22   43
CONECT   19   20   44   45
CONECT   20   21   46   47
CONECT   21   22
CONECT   22   48   49
CONECT   23   24   24   50
CONECT   24   51
CONECT   25   52
CONECT   26   27   28   53
CONECT   27   54
CONECT   28   29   30   55
CONECT   29   56
CONECT   30   31   57
CONECT   31   58
END

HMDB0251778
     RDKit          3D
Empagliflozin
 58 61  0  0  0  0  0  0  0  0999 V2000
   -4.0163    1.6764   -1.9020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263    2.2118   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9613    1.4348    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369    1.4491    0.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957    0.3289    1.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5286   -0.5187    0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779   -1.8829    0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360   -2.6468    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490   -2.0304   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864   -2.9815   -1.8350 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918   -0.6617   -0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    0.0118   -1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471    0.0712   -1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098    0.9592   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    1.1104    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330    0.3867   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3748    0.5631    0.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5688   -0.0533   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5859    1.0372   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5686    0.9462    0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8284    0.3564    1.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   -0.6733    1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -0.4912   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -0.6399   -1.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    0.1018   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5984   -0.2780    2.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630   -1.3391    3.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6684   -0.6724    1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8595   -2.0218    1.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3602    0.0206   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5188    0.1359   -0.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256    2.3823   -2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9270    2.2693   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5863    3.2616   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7633    1.9204    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611    0.7205    2.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405   -2.4256    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -3.7182    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   -0.4217   -2.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721    1.0868   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131    1.5554    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783    1.7898    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5128   -0.7930   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0798    0.8491   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079    2.0594   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4245    0.2974    0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9183    1.9403    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8222   -1.5276    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3305   -0.9837    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -1.0805   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413   -1.3186   -2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844    1.1714   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0308    0.5262    2.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2051   -1.7973    3.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6245   -0.1879    1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4021   -2.3441    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5568   -0.4313   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5372   -0.7106   -1.3828 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  1  0
 23 24  2  0
 11 25  2  0
  5 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  3  1  0
 25  6  1  0
 24 13  1  0
 22 18  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  5 36  1  0
  7 37  1  0
  8 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₇ClO₇

Average Molecular Weight

450.91

Monoisotopic Molecular Weight

450.1445309

IUPAC Name

2-(4-chloro-3-{[4-(oxolan-3-yloxy)phenyl]methyl}phenyl)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-(4-chloro-3-{[4-(oxolan-3-yloxy)phenyl]methyl}phenyl)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OCC1OC(C(O)C(O)C1O)C1=CC(CC2=CC=C(OC3CCOC3)C=C2)=C(Cl)C=C1

InChI Identifier

InChI=1S/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2

InChI Key

OBWASQILIWPZMG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Diphenylmethane
C-glycosyl compound
Phenoxy compound
Phenol ether
Alkyl aryl ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Oxolane
1,2-diol
Secondary alcohol
Dialkyl ether
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Organochloride
Primary alcohol
Alcohol
Hydrocarbon derivative
Organohalogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.79	ALOGPS
logP	1.66	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.57	ChemAxon
pKa (Strongest Basic)	-3	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	113.79 m³·mol⁻¹	ChemAxon
Polarizability	46.45 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]+	203.632	30932474
DeepCCS	[M-H]-	201.274	30932474
DeepCCS	[M-2H]-	235.019	30932474
DeepCCS	[M+Na]+	210.247	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Empagliflozin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C(O)C1O	3850.1	Semi standard non polar	33892256
Empagliflozin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C(O)C1O	3539.3	Standard non polar	33892256
Empagliflozin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C(O)C1O	5134.9	Standard polar	33892256
Empagliflozin,1TMS,isomer #2	C[Si](C)(C)OC1C(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)OC(CO)C(O)C1O	3816.0	Semi standard non polar	33892256
Empagliflozin,1TMS,isomer #2	C[Si](C)(C)OC1C(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)OC(CO)C(O)C1O	3417.5	Standard non polar	33892256
Empagliflozin,1TMS,isomer #2	C[Si](C)(C)OC1C(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)OC(CO)C(O)C1O	5071.5	Standard polar	33892256
Empagliflozin,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C1O	3826.3	Semi standard non polar	33892256
Empagliflozin,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C1O	3402.3	Standard non polar	33892256
Empagliflozin,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C1O	5074.5	Standard polar	33892256
Empagliflozin,1TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C1O	3809.6	Semi standard non polar	33892256
Empagliflozin,1TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C1O	3413.3	Standard non polar	33892256
Empagliflozin,1TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C1O	5056.0	Standard polar	33892256
Empagliflozin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C)C(O)C1O	3701.4	Semi standard non polar	33892256
Empagliflozin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C)C(O)C1O	3440.5	Standard non polar	33892256
Empagliflozin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C)C(O)C1O	4751.5	Standard polar	33892256
Empagliflozin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C(O[Si](C)(C)C)C1O	3721.6	Semi standard non polar	33892256
Empagliflozin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C(O[Si](C)(C)C)C1O	3416.8	Standard non polar	33892256
Empagliflozin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C(O[Si](C)(C)C)C1O	4761.7	Standard polar	33892256
Empagliflozin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C(O)C1O[Si](C)(C)C	3704.3	Semi standard non polar	33892256
Empagliflozin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C(O)C1O[Si](C)(C)C	3446.5	Standard non polar	33892256
Empagliflozin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C(O)C1O[Si](C)(C)C	4738.8	Standard polar	33892256
Empagliflozin,2TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C)C1O	3669.2	Semi standard non polar	33892256
Empagliflozin,2TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C)C1O	3363.9	Standard non polar	33892256
Empagliflozin,2TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C)C1O	4703.3	Standard polar	33892256
Empagliflozin,2TMS,isomer #5	C[Si](C)(C)OC1C(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)OC(CO)C(O)C1O[Si](C)(C)C	3692.4	Semi standard non polar	33892256
Empagliflozin,2TMS,isomer #5	C[Si](C)(C)OC1C(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)OC(CO)C(O)C1O[Si](C)(C)C	3336.7	Standard non polar	33892256
Empagliflozin,2TMS,isomer #5	C[Si](C)(C)OC1C(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)OC(CO)C(O)C1O[Si](C)(C)C	4687.5	Standard polar	33892256
Empagliflozin,2TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C1O[Si](C)(C)C	3686.9	Semi standard non polar	33892256
Empagliflozin,2TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C1O[Si](C)(C)C	3324.9	Standard non polar	33892256
Empagliflozin,2TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C1O[Si](C)(C)C	4673.0	Standard polar	33892256
Empagliflozin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3623.6	Semi standard non polar	33892256
Empagliflozin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3320.9	Standard non polar	33892256
Empagliflozin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4393.9	Standard polar	33892256
Empagliflozin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3616.7	Semi standard non polar	33892256
Empagliflozin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3369.0	Standard non polar	33892256
Empagliflozin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4417.3	Standard polar	33892256
Empagliflozin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3623.0	Semi standard non polar	33892256
Empagliflozin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3330.2	Standard non polar	33892256
Empagliflozin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4380.5	Standard polar	33892256
Empagliflozin,3TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3617.2	Semi standard non polar	33892256
Empagliflozin,3TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3253.3	Standard non polar	33892256
Empagliflozin,3TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4312.6	Standard polar	33892256
Empagliflozin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3577.6	Semi standard non polar	33892256
Empagliflozin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3258.2	Standard non polar	33892256
Empagliflozin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4027.9	Standard polar	33892256
Empagliflozin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C(O)C1O	4092.7	Semi standard non polar	33892256
Empagliflozin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C(O)C1O	3766.9	Standard non polar	33892256
Empagliflozin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C(O)C1O	5180.9	Standard polar	33892256
Empagliflozin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)OC(CO)C(O)C1O	4088.3	Semi standard non polar	33892256
Empagliflozin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)OC(CO)C(O)C1O	3648.6	Standard non polar	33892256
Empagliflozin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)OC(CO)C(O)C1O	5122.8	Standard polar	33892256
Empagliflozin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C1O	4096.6	Semi standard non polar	33892256
Empagliflozin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C1O	3633.7	Standard non polar	33892256
Empagliflozin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C1O	5121.7	Standard polar	33892256
Empagliflozin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C1O	4089.0	Semi standard non polar	33892256
Empagliflozin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C1O	3652.5	Standard non polar	33892256
Empagliflozin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C1O	5107.0	Standard polar	33892256
Empagliflozin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4218.4	Semi standard non polar	33892256
Empagliflozin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3848.6	Standard non polar	33892256
Empagliflozin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4855.6	Standard polar	33892256
Empagliflozin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4232.8	Semi standard non polar	33892256
Empagliflozin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3823.1	Standard non polar	33892256
Empagliflozin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4858.2	Standard polar	33892256
Empagliflozin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4219.2	Semi standard non polar	33892256
Empagliflozin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3859.9	Standard non polar	33892256
Empagliflozin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4843.0	Standard polar	33892256
Empagliflozin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4202.0	Semi standard non polar	33892256
Empagliflozin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3771.6	Standard non polar	33892256
Empagliflozin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4812.5	Standard polar	33892256
Empagliflozin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4221.9	Semi standard non polar	33892256
Empagliflozin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3735.3	Standard non polar	33892256
Empagliflozin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4796.9	Standard polar	33892256
Empagliflozin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4215.8	Semi standard non polar	33892256
Empagliflozin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3725.8	Standard non polar	33892256
Empagliflozin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4781.0	Standard polar	33892256
Empagliflozin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4343.2	Semi standard non polar	33892256
Empagliflozin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3849.7	Standard non polar	33892256
Empagliflozin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4538.1	Standard polar	33892256
Empagliflozin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4340.0	Semi standard non polar	33892256
Empagliflozin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3909.2	Standard non polar	33892256
Empagliflozin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4562.5	Standard polar	33892256
Empagliflozin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4349.0	Semi standard non polar	33892256
Empagliflozin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3864.9	Standard non polar	33892256
Empagliflozin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4523.2	Standard polar	33892256
Empagliflozin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4337.1	Semi standard non polar	33892256
Empagliflozin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3781.6	Standard non polar	33892256
Empagliflozin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2=CC=C(Cl)C(CC3=CC=C(OC4CCOC4)C=C3)=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4466.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Empagliflozin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uk9-2209300000-52f78733424daca8c8f7	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Empagliflozin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Empagliflozin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Empagliflozin 10V, Positive-QTOF	splash10-0w30-0009800000-aecf5121c561f6f25e92	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Empagliflozin 20V, Positive-QTOF	splash10-0wn9-0069300000-30551be4abc4c37de12c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Empagliflozin 40V, Positive-QTOF	splash10-0a4i-9087700000-c27c089ff5f79b2ff6b4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Empagliflozin 10V, Negative-QTOF	splash10-001j-3001900000-fa9bf871622e330ce7ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Empagliflozin 20V, Negative-QTOF	splash10-053s-8036900000-102d5b02f394c1ad43f3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Empagliflozin 40V, Negative-QTOF	splash10-0a7i-9082100000-0f1a1a95680ce919517f	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

30922963

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Empagliflozin

METLIN ID

Not Available

PubChem Compound

73151030

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 Empagliflozin (HMDB0251778)

MOL for HMDB0251778 (Empagliflozin)

3D MOL for HMDB0251778 (Empagliflozin)

3D SDF for HMDB0251778 (Empagliflozin)

3D-SDF for HMDB0251778 (Empagliflozin)

PDB for HMDB0251778 (Empagliflozin)

3D PDB for HMDB0251778 (Empagliflozin)

SMILES for HMDB0251778 (Empagliflozin)

INCHI for HMDB0251778 (Empagliflozin)

Structure for HMDB0251778 (Empagliflozin)

3D Structure for HMDB0251778 (Empagliflozin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra