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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:14:59 UTC

Update Date

2021-09-26 22:55:07 UTC

HMDB ID

HMDB0246214

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-

Description

2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-, also known as 4-methylumbelliferyl-N-acetyl-beta-D-glucosaminide or 4-mu-GLC-nac, belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. Based on a literature review very few articles have been published on 2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2h-1-benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-d-glucopyranosyl]oxy]-4-methyl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl- 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


  Mrv1652309112101152D          

 27 29  0  0  0  0            999 V2000
    0.0000    0.8250    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
   -0.7145   -0.4125    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  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
 17 22  1  0  0  0  0
 16 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0247476
     RDKit          3D
4-Methylumbelliferyl-2-acetamido-2-deoxy-alpha-D-glucopyranoside
 48 50  0  0  0  0  0  0  0  0999 V2000
   -1.9944    4.2601    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944    2.8439    0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3231    2.5708    1.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    1.8332   -0.4590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344    0.4442   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967   -0.4265   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    0.3674   -1.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627    0.3389   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827    1.2205   -1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037    1.2643   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939    0.4014    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0199    0.3916    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9597    1.3280   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309   -0.4660    1.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3213    2.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318   -2.1392    3.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654   -1.3076    1.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -0.4947    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273   -0.4995    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295   -1.1740   -1.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294   -2.1556   -1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -3.3839   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1081   -3.9212   -1.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973   -1.6042   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283   -2.1674   -0.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7141   -0.0968   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8408    0.4957   -0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817    4.3995   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014    4.4956    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229    4.9081    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339    2.0330   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351    0.3295    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531   -1.1403    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323    1.8835   -1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281    1.9342   -1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9904    1.0355    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    2.3764    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9457    1.2501   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4410   -0.4897    1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8569   -1.1900    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280   -2.4814   -2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418   -4.1120   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4684   -3.1569    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274   -4.6936   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -1.7852    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4574   -2.1679    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7362    0.0470   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6350   -0.0775   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  5  1  0
 19  8  1  0
 18 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  9 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 19 40  1  0
 21 41  1  0
 22 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
M  END


  Mrv1652309112101152D          

 27 29  0  0  0  0            999 V2000
    0.0000    0.8250    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
   -0.7145   -0.4125    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  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
 17 22  1  0  0  0  0
 16 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246214

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1C(O)C(O)C(CO)OC1OC1=CC2=C(C=C1)C(C)=CC(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-18,20,23-24H,7H2,1-2H3,(H,19,21)

> <INCHI_KEY>
QCTHLCFVVACBSA-UHFFFAOYSA-N

> <FORMULA>
C18H21NO8

> <MOLECULAR_WEIGHT>
379.365

> <EXACT_MASS>
379.12671664

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.70700245651706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]acetamide

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-0.7769143883333329

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.95211907215441

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.977437647913586

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5725172172735338

> <JCHEM_POLAR_SURFACE_AREA>
134.55

> <JCHEM_REFRACTIVITY>
91.0572

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247476
     RDKit          3D
4-Methylumbelliferyl-2-acetamido-2-deoxy-alpha-D-glucopyranoside
 48 50  0  0  0  0  0  0  0  0999 V2000
   -1.9944    4.2601    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944    2.8439    0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3231    2.5708    1.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    1.8332   -0.4590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344    0.4442   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967   -0.4265   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    0.3674   -1.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627    0.3389   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827    1.2205   -1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037    1.2643   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939    0.4014    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0199    0.3916    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9597    1.3280   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309   -0.4660    1.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3213    2.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318   -2.1392    3.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654   -1.3076    1.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -0.4947    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273   -0.4995    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295   -1.1740   -1.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294   -2.1556   -1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -3.3839   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1081   -3.9212   -1.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973   -1.6042   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283   -2.1674   -0.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7141   -0.0968   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8408    0.4957   -0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817    4.3995   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014    4.4956    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229    4.9081    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339    2.0330   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351    0.3295    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531   -1.1403    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323    1.8835   -1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281    1.9342   -1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9904    1.0355    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    2.3764    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9457    1.2501   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4410   -0.4897    1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8569   -1.1900    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280   -2.4814   -2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418   -4.1120   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4684   -3.1569    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274   -4.6936   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -1.7852    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4574   -2.1679    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7362    0.0470   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6350   -0.0775   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  5  1  0
 19  8  1  0
 18 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  9 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 19 40  1  0
 21 41  1  0
 22 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
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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       5.335   0.000   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   24                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   17                                                            
CONECT   23   16                                                            
CONECT   24   15   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0247817
HETATM    1  C1  UNL     1      -2.850  -2.744  -1.636  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.805  -1.662  -1.398  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.869  -1.721  -2.254  1.00  0.00           O  
HETATM    4  N1  UNL     1      -1.972  -0.829  -0.390  1.00  0.00           N  
HETATM    5  C3  UNL     1      -2.151   0.065   0.692  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.881   0.707   1.181  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.084   0.989   0.223  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.228   0.244  -0.073  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.113   0.731  -1.051  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.254   0.041  -1.391  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.554  -1.159  -0.767  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.677  -1.897  -1.064  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.629  -1.422  -2.097  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.908  -3.089  -0.397  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.029  -3.541   0.556  1.00  0.00           C  
HETATM   16  O3  UNL     1       4.271  -4.632   1.145  1.00  0.00           O  
HETATM   17  O4  UNL     1       2.974  -2.812   0.810  1.00  0.00           O  
HETATM   18  C13 UNL     1       2.712  -1.659   0.193  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.567  -0.939   0.513  1.00  0.00           C  
HETATM   20  O5  UNL     1      -1.123   1.769   2.047  1.00  0.00           O  
HETATM   21  C15 UNL     1      -1.938   2.754   1.520  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.080   3.819   2.590  1.00  0.00           C  
HETATM   23  O6  UNL     1      -2.892   4.878   2.199  1.00  0.00           O  
HETATM   24  C17 UNL     1      -3.304   2.267   1.171  1.00  0.00           C  
HETATM   25  O7  UNL     1      -3.939   3.213   0.340  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.301   0.950   0.447  1.00  0.00           C  
HETATM   27  O8  UNL     1      -3.477   1.134  -0.947  1.00  0.00           O  
HETATM   28  H1  UNL     1      -2.291  -3.693  -1.653  1.00  0.00           H  
HETATM   29  H2  UNL     1      -3.290  -2.563  -2.653  1.00  0.00           H  
HETATM   30  H3  UNL     1      -3.620  -2.716  -0.852  1.00  0.00           H  
HETATM   31  H4  UNL     1      -0.976  -0.008  -0.846  1.00  0.00           H  
HETATM   32  H5  UNL     1      -2.463  -0.665   1.566  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.411  -0.084   1.851  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.891   1.648  -1.532  1.00  0.00           H  
HETATM   35  H8  UNL     1       3.948   0.390  -2.137  1.00  0.00           H  
HETATM   36  H9  UNL     1       6.599  -1.978  -1.956  1.00  0.00           H  
HETATM   37  H10 UNL     1       5.822  -0.362  -1.966  1.00  0.00           H  
HETATM   38  H11 UNL     1       5.236  -1.731  -3.080  1.00  0.00           H  
HETATM   39  H12 UNL     1       5.781  -3.672  -0.618  1.00  0.00           H  
HETATM   40  H13 UNL     1       0.931  -1.383   1.267  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.389   3.229   0.658  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.500   3.413   3.541  1.00  0.00           H  
HETATM   43  H16 UNL     1      -1.065   4.201   2.883  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.806   4.809   2.615  1.00  0.00           H  
HETATM   45  H18 UNL     1      -3.871   2.155   2.124  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.745   2.797  -0.064  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.246   0.415   0.770  1.00  0.00           H  
HETATM   48  H21 UNL     1      -3.954   0.342  -1.347  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3    4
CONECT    4    5   31
CONECT    5    6   26   32
CONECT    6    7   20   33
CONECT    7    8
CONECT    8    9    9   19
CONECT    9   10   34
CONECT   10   11   11   35
CONECT   11   12   18
CONECT   12   13   14   14
CONECT   13   36   37   38
CONECT   14   15   39
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   19
CONECT   19   40
CONECT   20   21
CONECT   21   22   24   41
CONECT   22   23   42   43
CONECT   23   44
CONECT   24   25   26   45
CONECT   25   46
CONECT   26   27   47
CONECT   27   48
END

HMDB0247476
     RDKit          3D
4-Methylumbelliferyl-2-acetamido-2-deoxy-alpha-D-glucopyranoside
 48 50  0  0  0  0  0  0  0  0999 V2000
   -1.9944    4.2601    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944    2.8439    0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3231    2.5708    1.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    1.8332   -0.4590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344    0.4442   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967   -0.4265   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    0.3674   -1.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627    0.3389   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827    1.2205   -1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037    1.2643   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939    0.4014    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0199    0.3916    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9597    1.3280   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309   -0.4660    1.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3213    2.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318   -2.1392    3.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654   -1.3076    1.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -0.4947    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273   -0.4995    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295   -1.1740   -1.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294   -2.1556   -1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -3.3839   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1081   -3.9212   -1.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973   -1.6042   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283   -2.1674   -0.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7141   -0.0968   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8408    0.4957   -0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817    4.3995   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014    4.4956    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229    4.9081    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339    2.0330   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351    0.3295    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531   -1.1403    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323    1.8835   -1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281    1.9342   -1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9904    1.0355    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    2.3764    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9457    1.2501   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4410   -0.4897    1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8569   -1.1900    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280   -2.4814   -2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418   -4.1120   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4684   -3.1569    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274   -4.6936   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -1.7852    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4574   -2.1679    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7362    0.0470   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6350   -0.0775   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  5  1  0
 19  8  1  0
 18 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  9 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 19 40  1  0
 21 41  1  0
 22 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
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-MU-GLC-nac	HMDB
4-MUAG	HMDB
4-Methylumbelliferyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside	HMDB
4-Methylumbelliferyl 2-acetamido-2-deoxy-beta-D-glucopyranoside	HMDB
4-Methylumbelliferyl-N-acetyl-beta-D-glucosaminide	HMDB
4-Methylumbelliferyl-N-acetyl-beta-glucosamine	HMDB
4-Methylumbelliferyl-N-acetylglucosaminide	HMDB
MUABG	HMDB

Chemical Formula

C₁₈H₂₁NO₈

Average Molecular Weight

379.365

Monoisotopic Molecular Weight

379.12671664

IUPAC Name

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]acetamide

Traditional Name

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-3-yl]acetamide

CAS Registry Number

Not Available

SMILES

CC(=O)NC1C(O)C(O)C(CO)OC1OC1=CC2=C(C=C1)C(C)=CC(=O)O2

InChI Identifier

InChI=1S/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-18,20,23-24H,7H2,1-2H3,(H,19,21)

InChI Key

QCTHLCFVVACBSA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Coumarin glycosides

Direct Parent

Coumarin glycosides

Alternative Parents

Substituents

Coumarin-7-o-glycoside
Coumarin o-glycoside
N-acyl-alpha-hexosamine
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Pyranone
Monosaccharide
Oxane
Pyran
Benzenoid
Acetamide
Heteroaromatic compound
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Lactone
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
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	-0.35	ALOGPS
logP	-0.78	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	11.98	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.55 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	91.06 m³·mol⁻¹	ChemAxon
Polarizability	37.71 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	182.923	30932474
DeepCCS	[M-H]-	180.565	30932474
DeepCCS	[M-2H]-	214.548	30932474
DeepCCS	[M+Na]+	190.208	30932474
AllCCS	[M+H]+	187.9	32859911
AllCCS	[M+H-H2O]+	185.1	32859911
AllCCS	[M+NH4]+	190.4	32859911
AllCCS	[M+Na]+	191.2	32859911
AllCCS	[M-H]-	186.3	32859911
AllCCS	[M+Na-2H]-	186.4	32859911
AllCCS	[M+HCOO]-	186.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-	CC(=O)NC1C(O)C(O)C(CO)OC1OC1=CC2=C(C=C1)C(C)=CC(=O)O2	3085.9	Standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,1TMS,isomer #2	CC(=O)NC1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO)C(O[Si](C)(C)C)C1O	3430.6	Semi standard non polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,1TMS,isomer #2	CC(=O)NC1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO)C(O[Si](C)(C)C)C1O	3120.7	Standard non polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,1TMS,isomer #2	CC(=O)NC1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO)C(O[Si](C)(C)C)C1O	4894.1	Standard polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,1TMS,isomer #3	CC(=O)NC1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO[Si](C)(C)C)C(O)C1O	3479.9	Semi standard non polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,1TMS,isomer #3	CC(=O)NC1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO[Si](C)(C)C)C(O)C1O	3197.6	Standard non polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,1TMS,isomer #3	CC(=O)NC1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO[Si](C)(C)C)C(O)C1O	4970.0	Standard polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,2TMS,isomer #3	CC(=O)N(C1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3275.9	Semi standard non polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,2TMS,isomer #3	CC(=O)N(C1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3226.9	Standard non polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,2TMS,isomer #3	CC(=O)N(C1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	4380.1	Standard polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,2TMS,isomer #4	CC(=O)NC1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3402.0	Semi standard non polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,2TMS,isomer #4	CC(=O)NC1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3185.0	Standard non polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,2TMS,isomer #4	CC(=O)NC1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4442.3	Standard polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,2TMS,isomer #5	CC(=O)N(C1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3259.8	Semi standard non polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,2TMS,isomer #5	CC(=O)N(C1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3208.2	Standard non polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,2TMS,isomer #5	CC(=O)N(C1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	4390.5	Standard polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,3TMS,isomer #3	CC(=O)N(C1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3238.8	Semi standard non polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,3TMS,isomer #3	CC(=O)N(C1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3161.2	Standard non polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,3TMS,isomer #3	CC(=O)N(C1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3920.3	Standard polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,4TMS,isomer #1	CC(=O)N(C1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3295.2	Semi standard non polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,4TMS,isomer #1	CC(=O)N(C1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3162.8	Standard non polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,4TMS,isomer #1	CC(=O)N(C1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3599.1	Standard polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,1TBDMS,isomer #4	CC(=O)N(C1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO)C(O)C1O)[Si](C)(C)C(C)(C)C	3579.4	Semi standard non polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,1TBDMS,isomer #4	CC(=O)N(C1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO)C(O)C1O)[Si](C)(C)C(C)(C)C	3456.8	Standard non polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,1TBDMS,isomer #4	CC(=O)N(C1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO)C(O)C1O)[Si](C)(C)C(C)(C)C	4872.7	Standard polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,2TBDMS,isomer #6	CC(=O)N(C1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O)[Si](C)(C)C(C)(C)C	3753.6	Semi standard non polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,2TBDMS,isomer #6	CC(=O)N(C1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O)[Si](C)(C)C(C)(C)C	3684.3	Standard non polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,2TBDMS,isomer #6	CC(=O)N(C1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O)[Si](C)(C)C(C)(C)C	4453.6	Standard polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,3TBDMS,isomer #1	CC(=O)NC1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4075.4	Semi standard non polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,3TBDMS,isomer #1	CC(=O)NC1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3752.2	Standard non polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,3TBDMS,isomer #1	CC(=O)NC1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4079.4	Standard polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,3TBDMS,isomer #2	CC(=O)N(C1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3940.1	Semi standard non polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,3TBDMS,isomer #2	CC(=O)N(C1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3812.5	Standard non polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,3TBDMS,isomer #2	CC(=O)N(C1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4162.4	Standard polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,3TBDMS,isomer #3	CC(=O)N(C1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3938.2	Semi standard non polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,3TBDMS,isomer #3	CC(=O)N(C1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3740.5	Standard non polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,3TBDMS,isomer #3	CC(=O)N(C1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4085.1	Standard polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,4TBDMS,isomer #1	CC(=O)N(C1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4130.6	Semi standard non polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,4TBDMS,isomer #1	CC(=O)N(C1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3883.6	Standard non polar	33892256
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-,4TBDMS,isomer #1	CC(=O)N(C1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3891.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl- GC-MS (Non-derivatized) - 70eV, Positive	splash10-11b9-9425000000-fb4c626034b39968829e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl- GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl- GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl- GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl- GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl- GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl- GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl- GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl- GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl- GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl- GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl- GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl- GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl- GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl- GC-MS (TBDMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl- 10V, Negative-QTOF	splash10-004i-0229000000-bd426457e67f1e25e793	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl- 20V, Negative-QTOF	splash10-004i-1910000000-00264cf4840d556b78ef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl- 40V, Negative-QTOF	splash10-0059-4900000000-b713d5ded7d8997c057c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl- 10V, Positive-QTOF	splash10-003i-0309000000-fb24bc30572ccb26d421	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl- 20V, Positive-QTOF	splash10-03mr-0439000000-6108cfac6ee8be75ed88	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl- 40V, Positive-QTOF	splash10-0fb9-6973000000-99cfbe144ae09ce84c50	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

105756

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118328

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 2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl- (HMDB0246214)

MOL for HMDB0246214 (2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-)

3D MOL for HMDB0246214 (2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-)

3D SDF for HMDB0246214 (2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-)

3D-SDF for HMDB0246214 (2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-)

PDB for HMDB0246214 (2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-)

3D PDB for HMDB0246214 (2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-)

SMILES for HMDB0246214 (2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-)

INCHI for HMDB0246214 (2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-)

Structure for HMDB0246214 (2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-)

3D Structure for HMDB0246214 (2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra