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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:01:35 UTC

Update Date

2021-09-26 22:57:47 UTC

HMDB ID

HMDB0247872

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate

Description

[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. Based on a literature review very few articles have been published on [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate. This compound has been identified in human blood as reported by (PMID: 31557052 ). [[(3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] n-phenylcarbamate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate 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


  Mrv1652309112103012D          

 25 26  0  0  0  0            999 V2000
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   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
   -1.4289   -2.4750    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   -1.2375    0.0000 C   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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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 O   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
   -2.1434   -2.8875    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 24  1  0  0  0  0
  6 25  1  0  0  0  0
M  END

HMDB0247872
     RDKit          3D
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N...
 46 47  0  0  0  0  0  0  0  0999 V2000
   -2.0836    4.3458   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689    3.0206   -0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721    2.9912   -2.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519    1.8547   -0.0913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4399    0.5251   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466   -0.3033   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    0.0915   -0.8433 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624   -0.6361   -0.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -0.0571   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.1400   -0.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3206   -0.8062    0.2894 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5954   -0.2513    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8790    1.0851    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1965    1.5246    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2264    0.6417    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9522   -0.6913    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688   -1.1383    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -1.6489   -0.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -2.1529   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495   -3.5501    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0752   -3.9971    0.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6539   -1.2229    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865   -0.8974    1.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8237    0.0131   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149   -0.4325   -1.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978    4.9729   -0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8663    4.2638    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560    4.9073   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237    1.9587    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370    0.6809   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588   -0.0415    0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223    0.0278   -1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930   -1.8383    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1316    1.8525    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4237    2.5982    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2602    0.9765    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7822   -1.3793    0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838   -2.1999    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960   -2.2060   -1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3204   -3.5847    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1806   -4.2231   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539   -4.4572   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6606   -1.7235    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8418   -0.3073    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893    0.7592    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352   -0.4850   -2.3631 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  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  5  1  0
 17 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
M  END


  Mrv1652309112103012D          

 25 26  0  0  0  0            999 V2000
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   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
   -1.4289   -2.4750    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   -1.2375    0.0000 C   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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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 O   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
   -2.1434   -2.8875    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 24  1  0  0  0  0
  6 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247872

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1C(O)C(O)C(CO)OC1NOC(=O)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N3O7/c1-8(20)16-11-13(22)12(21)10(7-19)24-14(11)18-25-15(23)17-9-5-3-2-4-6-9/h2-6,10-14,18-19,21-22H,7H2,1H3,(H,16,20)(H,17,23)

> <INCHI_KEY>
BBEBTBDOQNIYPZ-UHFFFAOYSA-N

> <FORMULA>
C15H21N3O7

> <MOLECULAR_WEIGHT>
355.347

> <EXACT_MASS>
355.137950028

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.23863602478021

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino N-phenylcarbamate

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-1.168225716666667

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.666470632915424

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.158862840554004

> <JCHEM_PKA_STRONGEST_BASIC>
1.5265421072077185

> <JCHEM_POLAR_SURFACE_AREA>
149.38

> <JCHEM_REFRACTIVITY>
95.22290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino N-phenylcarbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247872
     RDKit          3D
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N...
 46 47  0  0  0  0  0  0  0  0999 V2000
   -2.0836    4.3458   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689    3.0206   -0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721    2.9912   -2.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519    1.8547   -0.0913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4399    0.5251   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466   -0.3033   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    0.0915   -0.8433 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624   -0.6361   -0.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -0.0571   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.1400   -0.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3206   -0.8062    0.2894 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5954   -0.2513    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8790    1.0851    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1965    1.5246    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2264    0.6417    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9522   -0.6913    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688   -1.1383    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -1.6489   -0.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -2.1529   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495   -3.5501    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0752   -3.9971    0.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6539   -1.2229    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865   -0.8974    1.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8237    0.0131   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149   -0.4325   -1.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978    4.9729   -0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8663    4.2638    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560    4.9073   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237    1.9587    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370    0.6809   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588   -0.0415    0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223    0.0278   -1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930   -1.8383    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1316    1.8525    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4237    2.5982    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2602    0.9765    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7822   -1.3793    0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838   -2.1999    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960   -2.2060   -1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3204   -3.5847    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1806   -4.2231   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539   -4.4572   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6606   -1.7235    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8418   -0.3073    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893    0.7592    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352   -0.4850   -2.3631 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  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  5  1  0
 17 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -1.334  -6.930   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       5.335  -4.620   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6    8   24                                                  
CONECT    8    7    9   22                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22    8   23                                                       
CONECT   23   22                                                            
CONECT   24    7                                                            
CONECT   25    6                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0247872
HETATM    1  C1  UNL     1      -2.084   4.346  -0.212  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.169   3.021  -0.867  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.072   2.991  -2.120  1.00  0.00           O  
HETATM    4  N1  UNL     1      -2.352   1.855  -0.091  1.00  0.00           N  
HETATM    5  C3  UNL     1      -2.440   0.525  -0.718  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.347  -0.303  -0.152  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.107   0.092  -0.843  1.00  0.00           N  
HETATM    8  O2  UNL     1       0.962  -0.636  -0.372  1.00  0.00           O  
HETATM    9  C5  UNL     1       2.230  -0.057  -0.193  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.309   1.140  -0.489  1.00  0.00           O  
HETATM   11  N3  UNL     1       3.321  -0.806   0.289  1.00  0.00           N  
HETATM   12  C6  UNL     1       4.595  -0.251   0.483  1.00  0.00           C  
HETATM   13  C7  UNL     1       4.879   1.085   0.506  1.00  0.00           C  
HETATM   14  C8  UNL     1       6.196   1.525   0.688  1.00  0.00           C  
HETATM   15  C9  UNL     1       7.226   0.642   0.848  1.00  0.00           C  
HETATM   16  C10 UNL     1       6.952  -0.691   0.827  1.00  0.00           C  
HETATM   17  C11 UNL     1       5.669  -1.138   0.649  1.00  0.00           C  
HETATM   18  O4  UNL     1      -1.467  -1.649  -0.290  1.00  0.00           O  
HETATM   19  C12 UNL     1      -2.735  -2.153  -0.288  1.00  0.00           C  
HETATM   20  C13 UNL     1      -2.750  -3.550   0.309  1.00  0.00           C  
HETATM   21  O5  UNL     1      -4.075  -3.997   0.276  1.00  0.00           O  
HETATM   22  C14 UNL     1      -3.654  -1.223   0.461  1.00  0.00           C  
HETATM   23  O6  UNL     1      -3.186  -0.897   1.717  1.00  0.00           O  
HETATM   24  C15 UNL     1      -3.824   0.013  -0.428  1.00  0.00           C  
HETATM   25  O7  UNL     1      -4.415  -0.433  -1.619  1.00  0.00           O  
HETATM   26  H1  UNL     1      -1.298   4.973  -0.709  1.00  0.00           H  
HETATM   27  H2  UNL     1      -1.866   4.264   0.876  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.056   4.907  -0.308  1.00  0.00           H  
HETATM   29  H4  UNL     1      -2.424   1.959   0.945  1.00  0.00           H  
HETATM   30  H5  UNL     1      -2.337   0.681  -1.806  1.00  0.00           H  
HETATM   31  H6  UNL     1      -1.159  -0.042   0.930  1.00  0.00           H  
HETATM   32  H7  UNL     1      -0.222   0.028  -1.866  1.00  0.00           H  
HETATM   33  H8  UNL     1       3.193  -1.838   0.528  1.00  0.00           H  
HETATM   34  H9  UNL     1       4.132   1.852   0.400  1.00  0.00           H  
HETATM   35  H10 UNL     1       6.424   2.598   0.706  1.00  0.00           H  
HETATM   36  H11 UNL     1       8.260   0.977   0.991  1.00  0.00           H  
HETATM   37  H12 UNL     1       7.782  -1.379   0.955  1.00  0.00           H  
HETATM   38  H13 UNL     1       5.484  -2.200   0.636  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.096  -2.206  -1.327  1.00  0.00           H  
HETATM   40  H15 UNL     1      -2.320  -3.585   1.311  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.181  -4.223  -0.358  1.00  0.00           H  
HETATM   42  H17 UNL     1      -4.254  -4.457  -0.579  1.00  0.00           H  
HETATM   43  H18 UNL     1      -4.661  -1.723   0.500  1.00  0.00           H  
HETATM   44  H19 UNL     1      -3.842  -0.307   2.143  1.00  0.00           H  
HETATM   45  H20 UNL     1      -4.489   0.759   0.023  1.00  0.00           H  
HETATM   46  H21 UNL     1      -3.735  -0.485  -2.363  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3    4
CONECT    4    5   29
CONECT    5    6   24   30
CONECT    6    7   18   31
CONECT    7    8   32
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   33
CONECT   12   13   13   17
CONECT   13   14   34
CONECT   14   15   15   35
CONECT   15   16   36
CONECT   16   17   17   37
CONECT   17   38
CONECT   18   19
CONECT   19   20   22   39
CONECT   20   21   40   41
CONECT   21   42
CONECT   22   23   24   43
CONECT   23   44
CONECT   24   25   45
CONECT   25   46
END

HMDB0247872
     RDKit          3D
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N...
 46 47  0  0  0  0  0  0  0  0999 V2000
   -2.0836    4.3458   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689    3.0206   -0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721    2.9912   -2.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519    1.8547   -0.0913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4399    0.5251   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466   -0.3033   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    0.0915   -0.8433 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624   -0.6361   -0.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -0.0571   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.1400   -0.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3206   -0.8062    0.2894 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5954   -0.2513    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8790    1.0851    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1965    1.5246    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2264    0.6417    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9522   -0.6913    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688   -1.1383    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -1.6489   -0.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -2.1529   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495   -3.5501    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0752   -3.9971    0.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6539   -1.2229    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865   -0.8974    1.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8237    0.0131   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149   -0.4325   -1.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978    4.9729   -0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8663    4.2638    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560    4.9073   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237    1.9587    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370    0.6809   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588   -0.0415    0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223    0.0278   -1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930   -1.8383    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1316    1.8525    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4237    2.5982    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2602    0.9765    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7822   -1.3793    0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838   -2.1999    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960   -2.2060   -1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3204   -3.5847    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1806   -4.2231   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539   -4.4572   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6606   -1.7235    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8418   -0.3073    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893    0.7592    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352   -0.4850   -2.3631 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  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  5  1  0
 17 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamic acid	Generator

Chemical Formula

C₁₅H₂₁N₃O₇

Average Molecular Weight

355.347

Monoisotopic Molecular Weight

355.137950028

IUPAC Name

[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino N-phenylcarbamate

Traditional Name

[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino N-phenylcarbamate

CAS Registry Number

Not Available

SMILES

CC(=O)NC1C(O)C(O)C(CO)OC1NOC(=O)NC1=CC=CC=C1

InChI Identifier

InChI=1S/C15H21N3O7/c1-8(20)16-11-13(22)12(21)10(7-19)24-14(11)18-25-15(23)17-9-5-3-2-4-6-9/h2-6,10-14,18-19,21-22H,7H2,1H3,(H,16,20)(H,17,23)

InChI Key

BBEBTBDOQNIYPZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Hexoses

Alternative Parents

Substituents

Hexose monosaccharide
Benzenoid
Oxane
Monocyclic benzene moiety
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carbonic acid derivative
Carboxamide group
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Carbonyl group
Alcohol
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	-0.66	ALOGPS
logP	-1.2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	12.16	ChemAxon
pKa (Strongest Basic)	1.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	149.38 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	95.22 m³·mol⁻¹	ChemAxon
Polarizability	35.24 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	178.299	30932474
DeepCCS	[M-H]-	175.941	30932474
DeepCCS	[M-2H]-	209.789	30932474
DeepCCS	[M+Na]+	185.141	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate	CC(=O)NC1C(O)C(O)C(CO)OC1NOC(=O)NC1=CC=CC=C1	4000.6	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate	CC(=O)NC1C(O)C(O)C(CO)OC1NOC(=O)NC1=CC=CC=C1	2690.3	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate	CC(=O)NC1C(O)C(O)C(CO)OC1NOC(=O)NC1=CC=CC=C1	3316.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #1	CC(=O)N(C1C(NOC(=O)NC2=CC=CC=C2)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3033.6	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #1	CC(=O)N(C1C(NOC(=O)NC2=CC=CC=C2)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2856.1	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #1	CC(=O)N(C1C(NOC(=O)NC2=CC=CC=C2)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3806.6	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #10	CC(=O)N(C1C(O[Si](C)(C)C)C(O)C(CO)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2967.0	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #10	CC(=O)N(C1C(O[Si](C)(C)C)C(O)C(CO)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3018.3	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #10	CC(=O)N(C1C(O[Si](C)(C)C)C(O)C(CO)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3757.6	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #11	CC(=O)N(C1C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC1N(OC(=O)NC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3060.7	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #11	CC(=O)N(C1C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC1N(OC(=O)NC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2940.2	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #11	CC(=O)N(C1C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC1N(OC(=O)NC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3902.3	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #12	CC(=O)N(C1C(NOC(=O)N(C2=CC=CC=C2)[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2950.2	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #12	CC(=O)N(C1C(NOC(=O)N(C2=CC=CC=C2)[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2968.2	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #12	CC(=O)N(C1C(NOC(=O)N(C2=CC=CC=C2)[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3763.8	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #13	CC(=O)NC1C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2989.1	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #13	CC(=O)NC1C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2950.9	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #13	CC(=O)NC1C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3765.4	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #14	CC(=O)N(C1C(O)C(O[Si](C)(C)C)C(CO)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2962.8	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #14	CC(=O)N(C1C(O)C(O[Si](C)(C)C)C(CO)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3017.3	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #14	CC(=O)N(C1C(O)C(O[Si](C)(C)C)C(CO)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3785.0	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #15	CC(=O)N(C1C(O)C(O)C(CO[Si](C)(C)C)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2951.9	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #15	CC(=O)N(C1C(O)C(O)C(CO[Si](C)(C)C)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3052.8	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #15	CC(=O)N(C1C(O)C(O)C(CO[Si](C)(C)C)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3805.6	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #2	CC(=O)NC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC1N(OC(=O)NC1=CC=CC=C1)[Si](C)(C)C	3043.2	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #2	CC(=O)NC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC1N(OC(=O)NC1=CC=CC=C1)[Si](C)(C)C	2883.8	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #2	CC(=O)NC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC1N(OC(=O)NC1=CC=CC=C1)[Si](C)(C)C	3768.3	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #3	CC(=O)NC1C(NOC(=O)N(C2=CC=CC=C2)[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2937.9	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #3	CC(=O)NC1C(NOC(=O)N(C2=CC=CC=C2)[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2873.6	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #3	CC(=O)NC1C(NOC(=O)N(C2=CC=CC=C2)[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3611.7	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #4	CC(=O)N(C1C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)OC1N(OC(=O)NC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3053.2	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #4	CC(=O)N(C1C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)OC1N(OC(=O)NC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2939.8	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #4	CC(=O)N(C1C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)OC1N(OC(=O)NC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3875.1	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #5	CC(=O)N(C1C(NOC(=O)N(C2=CC=CC=C2)[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2955.6	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #5	CC(=O)N(C1C(NOC(=O)N(C2=CC=CC=C2)[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2967.3	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #5	CC(=O)N(C1C(NOC(=O)N(C2=CC=CC=C2)[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3712.2	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #6	CC(=O)NC1C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2955.3	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #6	CC(=O)NC1C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2972.9	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #6	CC(=O)NC1C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3691.9	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #7	CC(=O)N(C1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)OC1N(OC(=O)NC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3045.1	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #7	CC(=O)N(C1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)OC1N(OC(=O)NC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2902.3	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #7	CC(=O)N(C1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)OC1N(OC(=O)NC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3800.7	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #8	CC(=O)N(C1C(NOC(=O)N(C2=CC=CC=C2)[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2943.2	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #8	CC(=O)N(C1C(NOC(=O)N(C2=CC=CC=C2)[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2917.2	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #8	CC(=O)N(C1C(NOC(=O)N(C2=CC=CC=C2)[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3633.3	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #9	CC(=O)NC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2960.0	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #9	CC(=O)NC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2925.9	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TMS,isomer #9	CC(=O)NC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3610.1	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,5TMS,isomer #1	CC(=O)N(C1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC1N(OC(=O)NC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3057.9	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,5TMS,isomer #1	CC(=O)N(C1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC1N(OC(=O)NC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2930.1	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,5TMS,isomer #1	CC(=O)N(C1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC1N(OC(=O)NC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3543.8	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,5TMS,isomer #2	CC(=O)N(C1C(NOC(=O)N(C2=CC=CC=C2)[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2960.4	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,5TMS,isomer #2	CC(=O)N(C1C(NOC(=O)N(C2=CC=CC=C2)[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2917.7	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,5TMS,isomer #2	CC(=O)N(C1C(NOC(=O)N(C2=CC=CC=C2)[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3408.6	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,5TMS,isomer #3	CC(=O)NC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2952.8	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,5TMS,isomer #3	CC(=O)NC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2934.8	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,5TMS,isomer #3	CC(=O)NC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3390.5	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,5TMS,isomer #4	CC(=O)N(C1C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3000.3	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,5TMS,isomer #4	CC(=O)N(C1C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3018.7	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,5TMS,isomer #4	CC(=O)N(C1C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3508.0	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,5TMS,isomer #5	CC(=O)N(C1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3004.8	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,5TMS,isomer #5	CC(=O)N(C1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2974.6	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,5TMS,isomer #5	CC(=O)N(C1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3439.0	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,5TMS,isomer #6	CC(=O)N(C1C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2991.4	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,5TMS,isomer #6	CC(=O)N(C1C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3023.1	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,5TMS,isomer #6	CC(=O)N(C1C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3537.1	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,6TMS,isomer #1	CC(=O)N(C1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3034.8	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,6TMS,isomer #1	CC(=O)N(C1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2993.3	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,6TMS,isomer #1	CC(=O)N(C1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3241.9	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #1	CC(=O)N(C1C(NOC(=O)NC2=CC=CC=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	3794.1	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #1	CC(=O)N(C1C(NOC(=O)NC2=CC=CC=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	3588.3	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #1	CC(=O)N(C1C(NOC(=O)NC2=CC=CC=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	4029.5	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #10	CC(=O)N(C1C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3778.5	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #10	CC(=O)N(C1C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3701.0	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #10	CC(=O)N(C1C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3968.5	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #11	CC(=O)N(C1C(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)OC1N(OC(=O)NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3816.7	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #11	CC(=O)N(C1C(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)OC1N(OC(=O)NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3651.9	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #11	CC(=O)N(C1C(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)OC1N(OC(=O)NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4112.4	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #12	CC(=O)N(C1C(NOC(=O)N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)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	3719.8	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #12	CC(=O)N(C1C(NOC(=O)N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)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	3697.0	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #12	CC(=O)N(C1C(NOC(=O)N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)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	3974.5	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #13	CC(=O)NC1C(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3790.8	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #13	CC(=O)NC1C(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3650.9	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #13	CC(=O)NC1C(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3976.9	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #14	CC(=O)N(C1C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3778.2	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #14	CC(=O)N(C1C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3712.4	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #14	CC(=O)N(C1C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3994.6	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #15	CC(=O)N(C1C(O)C(O)C(CO[Si](C)(C)C(C)(C)C)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3782.7	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #15	CC(=O)N(C1C(O)C(O)C(CO[Si](C)(C)C(C)(C)C)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3751.9	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #15	CC(=O)N(C1C(O)C(O)C(CO[Si](C)(C)C(C)(C)C)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4018.7	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #2	CC(=O)NC1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)OC1N(OC(=O)NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3867.8	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #2	CC(=O)NC1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)OC1N(OC(=O)NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3579.8	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #2	CC(=O)NC1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)OC1N(OC(=O)NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3993.7	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #3	CC(=O)NC1C(NOC(=O)N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)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	3740.5	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #3	CC(=O)NC1C(NOC(=O)N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)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	3583.2	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #3	CC(=O)NC1C(NOC(=O)N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)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	3860.2	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #4	CC(=O)N(C1C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)OC1N(OC(=O)NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3828.0	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #4	CC(=O)N(C1C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)OC1N(OC(=O)NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3641.2	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #4	CC(=O)N(C1C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)OC1N(OC(=O)NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4085.2	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #5	CC(=O)N(C1C(NOC(=O)N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)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	3715.5	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #5	CC(=O)N(C1C(NOC(=O)N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)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	3681.9	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #5	CC(=O)N(C1C(NOC(=O)N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)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	3932.1	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #6	CC(=O)NC1C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3778.4	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #6	CC(=O)NC1C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3656.7	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #6	CC(=O)NC1C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3920.4	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #7	CC(=O)N(C1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)OC1N(OC(=O)NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3818.9	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #7	CC(=O)N(C1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)OC1N(OC(=O)NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3594.1	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #7	CC(=O)N(C1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)OC1N(OC(=O)NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4017.9	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #8	CC(=O)N(C1C(NOC(=O)N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)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	3701.9	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #8	CC(=O)N(C1C(NOC(=O)N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)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	3629.8	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #8	CC(=O)N(C1C(NOC(=O)N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)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	3866.2	Standard polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #9	CC(=O)NC1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3770.3	Semi standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #9	CC(=O)NC1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3607.4	Standard non polar	33892256
[[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate,4TBDMS,isomer #9	CC(=O)NC1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)OC1N(OC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3851.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9443000000-9626b6a55518318b70b9	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate GC-MS (TMS_3_2) - 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 - [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate 10V, Positive-QTOF	splash10-08fr-0019000000-959876749b091e899dc3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate 20V, Positive-QTOF	splash10-000b-0493000000-65bbe44cac2d8e5ef3b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate 40V, Positive-QTOF	splash10-00gl-9753000000-abf98311dfe64eda4591	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate 10V, Negative-QTOF	splash10-0udi-0029000000-f7a66430d05d2c5db69f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate 20V, Negative-QTOF	splash10-000x-4960000000-b8187858a9e61dbf7a23	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate 40V, Negative-QTOF	splash10-0006-9510000000-d6449574e20309da94d6	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

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

76453828

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 [[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate (HMDB0247872)

MOL for HMDB0247872 ([[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate)

3D MOL for HMDB0247872 ([[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate)

3D SDF for HMDB0247872 ([[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate)

3D-SDF for HMDB0247872 ([[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate)

PDB for HMDB0247872 ([[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate)

3D PDB for HMDB0247872 ([[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate)

SMILES for HMDB0247872 ([[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate)

INCHI for HMDB0247872 ([[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate)

Structure for HMDB0247872 ([[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate)

3D Structure for HMDB0247872 ([[(3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra