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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:16:11 UTC

Update Date

2021-09-26 23:06:51 UTC

HMDB ID

HMDB0253567

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ipragliflozin

Description

Ipragliflozin 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 Ipragliflozin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ipragliflozin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ipragliflozin 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


  Mrv1652309112114162D          

 28 31  0  0  0  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    0.0940    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 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
 20 25  1  0  0  0  0
 19 26  1  0  0  0  0
 18 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END

HMDB0253567
     RDKit          3D
Ipragliflozin
 49 52  0  0  0  0  0  0  0  0999 V2000
   -6.0595    1.5392   -0.5723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4983    1.4747    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817    0.5447    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079    1.0851   -0.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977    0.3305   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257    0.9907   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882    1.6333    1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2625    2.2692    1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537    2.2669    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083    2.8925    0.8654 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    1.6403   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054    1.6234   -1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    0.6186   -1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781    0.8465   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704   -0.2206   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5718   -0.1974    0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644   -1.3507    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8967   -2.5885    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7126   -2.6030   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9737   -1.4267   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267   -1.0575   -1.5187 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651    1.0074   -1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908   -1.0853   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060   -1.1651    1.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7505   -1.6135   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8762   -2.9736   -0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849   -0.8157    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0758   -1.5690    1.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562    2.1110   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527    2.5059    0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2255    1.0730    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941    0.5146    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894    0.2087   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189    1.6394    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967    2.7772    2.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    2.5885   -1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395    1.2662   -2.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7727    1.9002   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9603    0.7110    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1888   -1.3221    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4119   -3.5045    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3443   -3.5251   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045    0.5202   -1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -1.7315   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -2.1023    1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9042   -1.4236   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7018   -3.2790   -0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7583   -0.7828   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7494   -2.2414    1.2617 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  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 11 22  2  0
  5 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  3  1  0
 22  6  1  0
 21 13  1  0
 20 15  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
M  END


  Mrv1652309112114162D          

 28 31  0  0  0  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    0.0940    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 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
 20 25  1  0  0  0  0
 19 26  1  0  0  0  0
 18 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253567

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(C(O)C(O)C1O)C1=CC(CC2=CC3=CC=CC=C3S2)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21FO5S/c22-15-6-5-12(21-20(26)19(25)18(24)16(10-23)27-21)7-13(15)9-14-8-11-3-1-2-4-17(11)28-14/h1-8,16,18-21,23-26H,9-10H2

> <INCHI_KEY>
AHFWIQIYAXSLBA-UHFFFAOYSA-N

> <FORMULA>
C21H21FO5S

> <MOLECULAR_WEIGHT>
404.45

> <EXACT_MASS>
404.109373113

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.496549023318316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-[(1-benzothiophen-2-yl)methyl]-4-fluorophenyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.4588850906666666

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.460978726426944

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.570859112601628

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791903690608255

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
102.40809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253567
     RDKit          3D
Ipragliflozin
 49 52  0  0  0  0  0  0  0  0999 V2000
   -6.0595    1.5392   -0.5723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4983    1.4747    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817    0.5447    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079    1.0851   -0.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977    0.3305   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257    0.9907   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882    1.6333    1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2625    2.2692    1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537    2.2669    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083    2.8925    0.8654 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    1.6403   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054    1.6234   -1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    0.6186   -1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781    0.8465   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704   -0.2206   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5718   -0.1974    0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644   -1.3507    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8967   -2.5885    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7126   -2.6030   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9737   -1.4267   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267   -1.0575   -1.5187 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651    1.0074   -1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908   -1.0853   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060   -1.1651    1.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7505   -1.6135   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8762   -2.9736   -0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849   -0.8157    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0758   -1.5690    1.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562    2.1110   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527    2.5059    0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2255    1.0730    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941    0.5146    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894    0.2087   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189    1.6394    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967    2.7772    2.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    2.5885   -1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395    1.2662   -2.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7727    1.9002   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9603    0.7110    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1888   -1.3221    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4119   -3.5045    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3443   -3.5251   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045    0.5202   -1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -1.7315   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -2.1023    1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9042   -1.4236   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7018   -3.2790   -0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7583   -0.7828   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7494   -2.2414    1.2617 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  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 11 22  2  0
  5 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  3  1  0
 22  6  1  0
 21 13  1  0
 20 15  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  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       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       2.126   1.597   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.320   0.175   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.090  -1.158   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.630  -1.158   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.400   0.175   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.630   1.509   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.940   0.175   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.710  -1.158   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.250  -1.158   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.020   0.175   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.250   1.509   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.710   1.509   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -8.020   2.843   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -9.560   2.843   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -9.560   0.175   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.020  -2.492   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.940  -2.492   0.000  0.00  0.00           O+0
HETATM   28  F   UNK     0       1.220   0.175   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   28                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18   22                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   17                                                       
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   20                                                            
CONECT   26   19                                                            
CONECT   27   18                                                            
CONECT   28   12                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0253567
HETATM    1  O1  UNL     1      -6.060   1.539  -0.572  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.498   1.475   0.702  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.282   0.545   0.643  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.408   1.085  -0.257  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.298   0.331  -0.544  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.026   0.991  -0.202  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.888   1.633   1.010  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.262   2.269   1.396  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.354   2.267   0.516  1.00  0.00           C  
HETATM   10  F1  UNL     1       2.508   2.893   0.865  1.00  0.00           F  
HETATM   11  C8  UNL     1       1.271   1.640  -0.707  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.405   1.623  -1.642  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.451   0.619  -1.214  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.578   0.847  -0.473  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.370  -0.221  -0.208  1.00  0.00           C  
HETATM   16  C13 UNL     1       6.572  -0.197   0.537  1.00  0.00           C  
HETATM   17  C14 UNL     1       7.264  -1.351   0.722  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.897  -2.589   0.237  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.713  -2.603  -0.496  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.974  -1.427  -0.705  1.00  0.00           C  
HETATM   21  S1  UNL     1       3.527  -1.057  -1.519  1.00  0.00           S  
HETATM   22  C18 UNL     1       0.065   1.007  -1.043  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.391  -1.085  -0.006  1.00  0.00           C  
HETATM   24  O3  UNL     1      -2.306  -1.165   1.360  1.00  0.00           O  
HETATM   25  C20 UNL     1      -3.751  -1.614  -0.465  1.00  0.00           C  
HETATM   26  O4  UNL     1      -3.876  -2.974  -0.139  1.00  0.00           O  
HETATM   27  C21 UNL     1      -4.785  -0.816   0.299  1.00  0.00           C  
HETATM   28  O5  UNL     1      -5.076  -1.569   1.461  1.00  0.00           O  
HETATM   29  H1  UNL     1      -5.456   2.111  -1.115  1.00  0.00           H  
HETATM   30  H2  UNL     1      -5.153   2.506   0.975  1.00  0.00           H  
HETATM   31  H3  UNL     1      -6.226   1.073   1.458  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.894   0.515   1.687  1.00  0.00           H  
HETATM   33  H5  UNL     1      -2.289   0.209  -1.670  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.719   1.639   1.689  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.397   2.777   2.335  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.897   2.588  -1.789  1.00  0.00           H  
HETATM   37  H9  UNL     1       2.040   1.266  -2.642  1.00  0.00           H  
HETATM   38  H10 UNL     1       4.773   1.900  -0.138  1.00  0.00           H  
HETATM   39  H11 UNL     1       6.960   0.711   0.967  1.00  0.00           H  
HETATM   40  H12 UNL     1       8.189  -1.322   1.298  1.00  0.00           H  
HETATM   41  H13 UNL     1       7.412  -3.505   0.363  1.00  0.00           H  
HETATM   42  H14 UNL     1       5.344  -3.525  -0.916  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.004   0.520  -1.990  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.640  -1.731  -0.528  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.084  -2.102   1.596  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.904  -1.424  -1.534  1.00  0.00           H  
HETATM   47  H19 UNL     1      -4.702  -3.279  -0.597  1.00  0.00           H  
HETATM   48  H20 UNL     1      -5.758  -0.783  -0.266  1.00  0.00           H  
HETATM   49  H21 UNL     1      -5.749  -2.241   1.262  1.00  0.00           H  
CONECT    1    2   29
CONECT    2    3   30   31
CONECT    3    4   27   32
CONECT    4    5
CONECT    5    6   23   33
CONECT    6    7    7   22
CONECT    7    8   34
CONECT    8    9    9   35
CONECT    9   10   11
CONECT   11   12   22   22
CONECT   12   13   36   37
CONECT   13   14   14   21
CONECT   14   15   38
CONECT   15   16   16   20
CONECT   16   17   39
CONECT   17   18   18   40
CONECT   18   19   41
CONECT   19   20   20   42
CONECT   20   21
CONECT   22   43
CONECT   23   24   25   44
CONECT   24   45
CONECT   25   26   27   46
CONECT   26   47
CONECT   27   28   48
CONECT   28   49
END

HMDB0253567
     RDKit          3D
Ipragliflozin
 49 52  0  0  0  0  0  0  0  0999 V2000
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   -5.4983    1.4747    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817    0.5447    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079    1.0851   -0.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977    0.3305   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257    0.9907   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882    1.6333    1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2625    2.2692    1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537    2.2669    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083    2.8925    0.8654 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    1.6403   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054    1.6234   -1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    0.6186   -1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781    0.8465   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704   -0.2206   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5718   -0.1974    0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644   -1.3507    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8967   -2.5885    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7126   -2.6030   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9737   -1.4267   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267   -1.0575   -1.5187 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651    1.0074   -1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3060   -1.1651    1.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8967    2.5885   -1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395    1.2662   -2.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7727    1.9002   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9603    0.7110    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1888   -1.3221    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4119   -3.5045    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3443   -3.5251   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045    0.5202   -1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -1.7315   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -2.1023    1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9042   -1.4236   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7583   -0.7828   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7494   -2.2414    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₁FO₅S

Average Molecular Weight

404.45

Monoisotopic Molecular Weight

404.109373113

IUPAC Name

2-{3-[(1-benzothiophen-2-yl)methyl]-4-fluorophenyl}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OCC1OC(C(O)C(O)C1O)C1=CC(CC2=CC3=CC=CC=C3S2)=C(F)C=C1

InChI Identifier

InChI=1S/C21H21FO5S/c22-15-6-5-12(21-20(26)19(25)18(24)16(10-23)27-21)7-13(15)9-14-8-11-3-1-2-4-17(11)28-14/h1-8,16,18-21,23-26H,9-10H2

InChI Key

AHFWIQIYAXSLBA-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
Hexose monosaccharide
C-glycosyl compound
1-benzothiophene
Benzothiophene
2,3,5-trisubstituted thiophene
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Heteroaromatic compound
Thiophene
1,2-diol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Polyol
Organohalogen compound
Alcohol
Hydrocarbon derivative
Organofluoride
Primary alcohol
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	2.49	ALOGPS
logP	2.46	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.57	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	90.15 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	102.41 m³·mol⁻¹	ChemAxon
Polarizability	40.5 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	196.096	30932474
DeepCCS	[M-H]-	193.738	30932474
DeepCCS	[M-2H]-	227.844	30932474
DeepCCS	[M+Na]+	203.072	30932474
AllCCS	[M+H]+	193.5	32859911
AllCCS	[M+H-H2O]+	191.2	32859911
AllCCS	[M+NH4]+	195.7	32859911
AllCCS	[M+Na]+	196.3	32859911
AllCCS	[M-H]-	188.4	32859911
AllCCS	[M+Na-2H]-	188.2	32859911
AllCCS	[M+HCOO]-	188.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ipragliflozin	OCC1OC(C(O)C(O)C1O)C1=CC(CC2=CC3=CC=CC=C3S2)=C(F)C=C1	4483.2	Standard polar	33892256
Ipragliflozin	OCC1OC(C(O)C(O)C1O)C1=CC(CC2=CC3=CC=CC=C3S2)=C(F)C=C1	3219.2	Standard non polar	33892256
Ipragliflozin	OCC1OC(C(O)C(O)C1O)C1=CC(CC2=CC3=CC=CC=C3S2)=C(F)C=C1	3578.3	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 - Ipragliflozin GC-MS (Non-derivatized) - 70eV, Positive	splash10-074u-3259000000-d86e1980081dd8560cb3	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipragliflozin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipragliflozin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipragliflozin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipragliflozin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipragliflozin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipragliflozin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipragliflozin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipragliflozin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipragliflozin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipragliflozin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipragliflozin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipragliflozin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipragliflozin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipragliflozin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipragliflozin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipragliflozin GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipragliflozin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipragliflozin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipragliflozin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipragliflozin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipragliflozin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipragliflozin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipragliflozin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipragliflozin 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 - Ipragliflozin 10V, Positive-QTOF	splash10-0a4i-0216900000-5d96f589e8c2e4fd593e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipragliflozin 20V, Positive-QTOF	splash10-0ap0-0095100000-00f2895fc94596c56e2c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipragliflozin 40V, Positive-QTOF	splash10-0a4s-7495000000-a15cc90ac01f15d0f6c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipragliflozin 10V, Negative-QTOF	splash10-0gc9-0019300000-0f1a6a60847a87ff1034	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipragliflozin 20V, Negative-QTOF	splash10-0aou-7096100000-32352e069d701996df3c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipragliflozin 40V, Negative-QTOF	splash10-0536-4190000000-76ab1333c5beb3f69bf2	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

45382230

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ipragliflozin

METLIN ID

Not Available

PubChem Compound

24994854

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 Ipragliflozin (HMDB0253567)

MOL for HMDB0253567 (Ipragliflozin)

3D MOL for HMDB0253567 (Ipragliflozin)

3D SDF for HMDB0253567 (Ipragliflozin)

3D-SDF for HMDB0253567 (Ipragliflozin)

PDB for HMDB0253567 (Ipragliflozin)

3D PDB for HMDB0253567 (Ipragliflozin)

SMILES for HMDB0253567 (Ipragliflozin)

INCHI for HMDB0253567 (Ipragliflozin)

Structure for HMDB0253567 (Ipragliflozin)

3D Structure for HMDB0253567 (Ipragliflozin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra