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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:40:10 UTC

Update Date

2021-09-26 23:17:32 UTC

HMDB ID

HMDB0259775

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Velagliflozin

Description

2-[(4-cyclopropylphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile 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 very few articles have been published on 2-[(4-cyclopropylphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). Velagliflozin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Velagliflozin 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


  Mrv1652309122100402D          

 29 32  0  0  0  0            999 V2000
    2.5559   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 N   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
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 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
 28 29  3  0  0  0  0
M  END

HMDB0259775
     RDKit          3D
Velagliflozin
 54 57  0  0  0  0  0  0  0  0999 V2000
    2.8325    1.8923   -3.9170 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937    1.6739   -3.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    1.4180   -2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    2.4025   -2.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357    2.1940   -1.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848    1.0109   -1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139    0.7870   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6752    0.2131    0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7176   -0.3705    1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390    0.0169    3.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6844   -0.5513    3.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0821   -0.0260    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9513   -1.0454    1.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2060    0.0620   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1592   -0.7788   -0.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330   -0.1748   -1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095   -1.4774   -0.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076    0.0508   -1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796    0.2346   -1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4624   -0.8504   -1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171   -0.7151   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908   -0.9729    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -0.8726    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058   -0.5108    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466   -0.4110    1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9897    0.6751    1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3229   -0.7397    1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320   -0.2559   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396   -0.3573   -1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996    3.3522   -2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887    2.9796   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526    1.7529   -0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908   -1.4843    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344    1.1176    3.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -0.2535    3.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927   -1.5308    3.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4461    0.8975    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7403   -1.0336    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808    1.1074   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8514   -1.0709   -1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325    0.0750   -2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9921   -1.8258   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896   -0.8930   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273   -0.9109   -2.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823   -1.8503   -1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107   -1.2538    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246   -1.0843    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103   -0.6152    2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466    1.2668    2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8545    1.2625    0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748   -1.2545    1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4569   -1.1588    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9077    0.0315   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0476   -0.1449   -2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  6 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 24 28  1  0
 28 29  2  0
 19  3  1  0
 29 21  1  0
 16  7  1  0
 27 25  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
M  END


  Mrv1652309122100402D          

 29 32  0  0  0  0            999 V2000
    2.5559   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 N   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
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 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
 28 29  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259775

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(C(O)C(O)C1O)C1=CC(CC2=CC=C(C=C2)C2CC2)=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C23H25NO5/c24-11-17-8-7-16(23-22(28)21(27)20(26)19(12-25)29-23)10-18(17)9-13-1-3-14(4-2-13)15-5-6-15/h1-4,7-8,10,15,19-23,25-28H,5-6,9,12H2

> <INCHI_KEY>
SENUNDCNOYAWGN-UHFFFAOYSA-N

> <FORMULA>
C23H25NO5

> <MOLECULAR_WEIGHT>
395.455

> <EXACT_MASS>
395.173272909

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.197204077620526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-cyclopropylphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.9450983743333332

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.451915696331497

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.564406897828007

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979190369030068

> <JCHEM_POLAR_SURFACE_AREA>
113.94

> <JCHEM_REFRACTIVITY>
107.02369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-cyclopropylphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259775
     RDKit          3D
Velagliflozin
 54 57  0  0  0  0  0  0  0  0999 V2000
    2.8325    1.8923   -3.9170 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937    1.6739   -3.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    1.4180   -2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    2.4025   -2.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357    2.1940   -1.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848    1.0109   -1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139    0.7870   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6752    0.2131    0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7176   -0.3705    1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390    0.0169    3.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6844   -0.5513    3.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0821   -0.0260    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9513   -1.0454    1.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2060    0.0620   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1592   -0.7788   -0.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330   -0.1748   -1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095   -1.4774   -0.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076    0.0508   -1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796    0.2346   -1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4624   -0.8504   -1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171   -0.7151   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908   -0.9729    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -0.8726    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058   -0.5108    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466   -0.4110    1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9897    0.6751    1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3229   -0.7397    1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320   -0.2559   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396   -0.3573   -1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996    3.3522   -2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887    2.9796   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526    1.7529   -0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908   -1.4843    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344    1.1176    3.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -0.2535    3.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927   -1.5308    3.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4461    0.8975    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7403   -1.0336    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808    1.1074   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8514   -1.0709   -1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325    0.0750   -2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9921   -1.8258   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896   -0.8930   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273   -0.9109   -2.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823   -1.8503   -1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107   -1.2538    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246   -1.0843    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103   -0.6152    2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466    1.2668    2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8545    1.2625    0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748   -1.2545    1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4569   -1.1588    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9077    0.0315   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0476   -0.1449   -2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  6 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 24 28  1  0
 28 29  2  0
 19  3  1  0
 29 21  1  0
 16  7  1  0
 27 25  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       4.771 -12.884   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.231 -12.884   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       1.334  -8.470   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    3                                                       
CONECT    3    2    1    4                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   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   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0259775
HETATM    1  N1  UNL     1       2.832   1.892  -3.917  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.894   1.674  -3.283  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.705   1.418  -2.511  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.276   2.403  -2.419  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.436   2.194  -1.698  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.685   1.011  -1.036  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.914   0.787  -0.271  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.675   0.213   0.944  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.718  -0.371   1.576  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.639   0.017   3.059  1.00  0.00           C  
HETATM   11  O2  UNL     1      -4.684  -0.551   3.777  1.00  0.00           O  
HETATM   12  C9  UNL     1      -5.082  -0.026   1.095  1.00  0.00           C  
HETATM   13  O3  UNL     1      -5.951  -1.045   1.511  1.00  0.00           O  
HETATM   14  C10 UNL     1      -5.206   0.062  -0.405  1.00  0.00           C  
HETATM   15  O4  UNL     1      -6.159  -0.779  -0.927  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.833  -0.175  -1.035  1.00  0.00           C  
HETATM   17  O5  UNL     1      -3.410  -1.477  -0.775  1.00  0.00           O  
HETATM   18  C12 UNL     1      -0.708   0.051  -1.137  1.00  0.00           C  
HETATM   19  C13 UNL     1       0.480   0.235  -1.862  1.00  0.00           C  
HETATM   20  C14 UNL     1       1.462  -0.850  -1.897  1.00  0.00           C  
HETATM   21  C15 UNL     1       2.617  -0.715  -1.023  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.491  -0.973   0.341  1.00  0.00           C  
HETATM   23  C17 UNL     1       3.567  -0.873   1.196  1.00  0.00           C  
HETATM   24  C18 UNL     1       4.806  -0.511   0.716  1.00  0.00           C  
HETATM   25  C19 UNL     1       5.947  -0.411   1.660  1.00  0.00           C  
HETATM   26  C20 UNL     1       6.990   0.675   1.367  1.00  0.00           C  
HETATM   27  C21 UNL     1       7.323  -0.740   1.203  1.00  0.00           C  
HETATM   28  C22 UNL     1       4.932  -0.256  -0.631  1.00  0.00           C  
HETATM   29  C23 UNL     1       3.840  -0.357  -1.504  1.00  0.00           C  
HETATM   30  H1  UNL     1      -0.100   3.352  -2.938  1.00  0.00           H  
HETATM   31  H2  UNL     1      -2.189   2.980  -1.641  1.00  0.00           H  
HETATM   32  H3  UNL     1      -3.453   1.753  -0.109  1.00  0.00           H  
HETATM   33  H4  UNL     1      -3.591  -1.484   1.556  1.00  0.00           H  
HETATM   34  H5  UNL     1      -3.734   1.118   3.123  1.00  0.00           H  
HETATM   35  H6  UNL     1      -2.661  -0.253   3.493  1.00  0.00           H  
HETATM   36  H7  UNL     1      -4.593  -1.531   3.851  1.00  0.00           H  
HETATM   37  H8  UNL     1      -5.446   0.898   1.595  1.00  0.00           H  
HETATM   38  H9  UNL     1      -6.740  -1.034   0.925  1.00  0.00           H  
HETATM   39  H10 UNL     1      -5.481   1.107  -0.656  1.00  0.00           H  
HETATM   40  H11 UNL     1      -5.851  -1.071  -1.833  1.00  0.00           H  
HETATM   41  H12 UNL     1      -3.832   0.075  -2.106  1.00  0.00           H  
HETATM   42  H13 UNL     1      -2.992  -1.826  -1.609  1.00  0.00           H  
HETATM   43  H14 UNL     1      -0.890  -0.893  -0.617  1.00  0.00           H  
HETATM   44  H15 UNL     1       1.827  -0.911  -2.962  1.00  0.00           H  
HETATM   45  H16 UNL     1       0.982  -1.850  -1.698  1.00  0.00           H  
HETATM   46  H17 UNL     1       1.511  -1.254   0.688  1.00  0.00           H  
HETATM   47  H18 UNL     1       3.425  -1.084   2.264  1.00  0.00           H  
HETATM   48  H19 UNL     1       5.710  -0.615   2.726  1.00  0.00           H  
HETATM   49  H20 UNL     1       7.347   1.267   2.232  1.00  0.00           H  
HETATM   50  H21 UNL     1       6.854   1.262   0.435  1.00  0.00           H  
HETATM   51  H22 UNL     1       7.975  -1.254   1.938  1.00  0.00           H  
HETATM   52  H23 UNL     1       7.457  -1.159   0.170  1.00  0.00           H  
HETATM   53  H24 UNL     1       5.908   0.032  -1.025  1.00  0.00           H  
HETATM   54  H25 UNL     1       4.048  -0.145  -2.542  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    4   19
CONECT    4    5   30
CONECT    5    6    6   31
CONECT    6    7   18
CONECT    7    8   16   32
CONECT    8    9
CONECT    9   10   12   33
CONECT   10   11   34   35
CONECT   11   36
CONECT   12   13   14   37
CONECT   13   38
CONECT   14   15   16   39
CONECT   15   40
CONECT   16   17   41
CONECT   17   42
CONECT   18   19   19   43
CONECT   19   20
CONECT   20   21   44   45
CONECT   21   22   22   29
CONECT   22   23   46
CONECT   23   24   24   47
CONECT   24   25   28
CONECT   25   26   27   48
CONECT   26   27   49   50
CONECT   27   51   52
CONECT   28   29   29   53
CONECT   29   54
END

HMDB0259775
     RDKit          3D
Velagliflozin
 54 57  0  0  0  0  0  0  0  0999 V2000
    2.8325    1.8923   -3.9170 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937    1.6739   -3.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    1.4180   -2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    2.4025   -2.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357    2.1940   -1.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848    1.0109   -1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139    0.7870   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6752    0.2131    0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7176   -0.3705    1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390    0.0169    3.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6844   -0.5513    3.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0821   -0.0260    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9513   -1.0454    1.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2060    0.0620   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1592   -0.7788   -0.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330   -0.1748   -1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095   -1.4774   -0.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076    0.0508   -1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796    0.2346   -1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4624   -0.8504   -1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171   -0.7151   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908   -0.9729    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -0.8726    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058   -0.5108    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466   -0.4110    1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9897    0.6751    1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3229   -0.7397    1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320   -0.2559   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396   -0.3573   -1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996    3.3522   -2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887    2.9796   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526    1.7529   -0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908   -1.4843    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344    1.1176    3.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -0.2535    3.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927   -1.5308    3.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4461    0.8975    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7403   -1.0336    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808    1.1074   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8514   -1.0709   -1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325    0.0750   -2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9921   -1.8258   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896   -0.8930   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273   -0.9109   -2.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823   -1.8503   -1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107   -1.2538    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246   -1.0843    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103   -0.6152    2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466    1.2668    2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8545    1.2625    0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748   -1.2545    1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4569   -1.1588    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9077    0.0315   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0476   -0.1449   -2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  6 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 24 28  1  0
 28 29  2  0
 19  3  1  0
 29 21  1  0
 16  7  1  0
 27 25  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₅NO₅

Average Molecular Weight

395.455

Monoisotopic Molecular Weight

395.173272909

IUPAC Name

2-[(4-cyclopropylphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile

Traditional Name

2-[(4-cyclopropylphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile

CAS Registry Number

Not Available

SMILES

OCC1OC(C(O)C(O)C1O)C1=CC(CC2=CC=C(C=C2)C2CC2)=C(C=C1)C#N

InChI Identifier

InChI=1S/C23H25NO5/c24-11-17-8-7-16(23-22(28)21(27)20(26)19(12-25)29-23)10-18(17)9-13-1-3-14(4-2-13)15-5-6-15/h1-4,7-8,10,15,19-23,25-28H,5-6,9,12H2

InChI Key

SENUNDCNOYAWGN-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
Hexose monosaccharide
C-glycosyl compound
Benzonitrile
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
1,2-diol
Secondary alcohol
Oxacycle
Dialkyl ether
Organoheterocyclic compound
Ether
Polyol
Carbonitrile
Nitrile
Cyanide
Primary alcohol
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Organonitrogen 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)

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	1.95	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.56	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	113.94 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	107.02 m³·mol⁻¹	ChemAxon
Polarizability	42.2 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
AllCCS	[M+H]+	200.625	32859911
AllCCS	[M+H-H2O]+	197.911	32859911
AllCCS	[M+Na]+	203.846	32859911
AllCCS	[M+NH4]+	203.129	32859911
AllCCS	[M-H]-	200.82	32859911
AllCCS	[M+Na-2H]-	201.423	32859911
AllCCS	[M+HCOO]-	202.247	32859911
DeepCCS	[M+H]+	190.869	30932474
DeepCCS	[M-H]-	188.511	30932474
DeepCCS	[M-2H]-	222.475	30932474
DeepCCS	[M+Na]+	197.703	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Velagliflozin	OCC1OC(C(O)C(O)C1O)C1=CC(CC2=CC=C(C=C2)C2CC2)=C(C=C1)C#N	3943.4	Standard polar	33892256
Velagliflozin	OCC1OC(C(O)C(O)C1O)C1=CC(CC2=CC=C(C=C2)C2CC2)=C(C=C1)C#N	3137.1	Standard non polar	33892256
Velagliflozin	OCC1OC(C(O)C(O)C1O)C1=CC(CC2=CC=C(C=C2)C2CC2)=C(C=C1)C#N	3804.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Velagliflozin GC-MS (Non-derivatized) - 70eV, Positive	splash10-006t-2269000000-35cf680d41ee875bc953	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Velagliflozin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Velagliflozin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Velagliflozin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Velagliflozin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Velagliflozin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Velagliflozin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Velagliflozin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Velagliflozin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Velagliflozin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Velagliflozin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Velagliflozin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Velagliflozin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Velagliflozin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Velagliflozin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Velagliflozin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Velagliflozin GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Velagliflozin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Velagliflozin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Velagliflozin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Velagliflozin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Velagliflozin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Velagliflozin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Velagliflozin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Velagliflozin GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74337084

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 Velagliflozin (HMDB0259775)

MOL for HMDB0259775 (Velagliflozin)

3D MOL for HMDB0259775 (Velagliflozin)

3D SDF for HMDB0259775 (Velagliflozin)

3D-SDF for HMDB0259775 (Velagliflozin)

PDB for HMDB0259775 (Velagliflozin)

3D PDB for HMDB0259775 (Velagliflozin)

SMILES for HMDB0259775 (Velagliflozin)

INCHI for HMDB0259775 (Velagliflozin)

Structure for HMDB0259775 (Velagliflozin)

3D Structure for HMDB0259775 (Velagliflozin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra