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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:44:59 UTC

Update Date

2021-09-26 22:52:26 UTC

HMDB ID

HMDB0244602

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate

Description

2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate, also known as TAGIT or GITC, belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review a significant number of articles have been published on 2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3,4,6-tetra-o-acetyl-beta-d-glucopyranosyl isothiocyanate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate 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

  Mrv1652309102123452D          

 26 26  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   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 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   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
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   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
    2.8579    2.4750    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
  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
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0244602
     RDKit          3D
2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate
 45 45  0  0  0  0  0  0  0  0999 V2000
    5.8788   -1.3621   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798   -0.7275    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114   -0.3731    1.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266   -0.5084   -0.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964    0.1091    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    0.1872   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950   -1.0579   -1.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517   -1.7716   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472   -3.0887   -1.2947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458   -4.0700   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604   -5.3743    0.3934 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   -1.0049   -0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111   -1.8408   -0.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301   -2.3270   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2315   -3.2139   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4165   -2.0053   -1.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020    0.2570    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390    1.1230    0.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695    1.5556    1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513    2.4618    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614    1.1981    2.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    1.0245   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349    2.0283    0.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644    3.3785    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399    4.4257    1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950    3.6793   -1.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8299   -1.3093   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8988   -2.4321   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7900   -0.8863   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891   -0.5002    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    1.1361    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202    0.7332   -1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.8727    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153   -0.7758   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4770   -4.0329   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297   -3.7018    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1426   -2.6169    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -0.0116    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0907    2.9973    2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6819    1.8477    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447    3.2317    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860    1.4829   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    4.9870    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318    3.9033    1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    5.1179    0.4845 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
 10 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
 12 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 17 38  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
 22 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
M  END

  Mrv1652309102123452D          

 26 26  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   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 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   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
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   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
    2.8579    2.4750    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
  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
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244602

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC1OC(N=C=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H19NO9S/c1-7(17)21-5-11-12(22-8(2)18)13(23-9(3)19)14(24-10(4)20)15(25-11)16-6-26/h11-15H,5H2,1-4H3

> <INCHI_KEY>
WOWNQYXIQWQJRJ-UHFFFAOYSA-N

> <FORMULA>
C15H19NO9S

> <MOLECULAR_WEIGHT>
389.38

> <EXACT_MASS>
389.07805237

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.13918900834429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3,4,5-tris(acetyloxy)-6-isothiocyanatooxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
0.4201895459999999

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.05060317818845

> <JCHEM_PKA_STRONGEST_BASIC>
-4.368799764139391

> <JCHEM_POLAR_SURFACE_AREA>
126.79000000000002

> <JCHEM_REFRACTIVITY>
85.59720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4,5-tris(acetyloxy)-6-isothiocyanatooxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244602
     RDKit          3D
2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate
 45 45  0  0  0  0  0  0  0  0999 V2000
    5.8788   -1.3621   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798   -0.7275    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114   -0.3731    1.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266   -0.5084   -0.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964    0.1091    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    0.1872   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950   -1.0579   -1.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517   -1.7716   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472   -3.0887   -1.2947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458   -4.0700   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604   -5.3743    0.3934 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   -1.0049   -0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111   -1.8408   -0.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301   -2.3270   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2315   -3.2139   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4165   -2.0053   -1.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020    0.2570    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390    1.1230    0.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695    1.5556    1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513    2.4618    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614    1.1981    2.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    1.0245   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349    2.0283    0.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644    3.3785    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399    4.4257    1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950    3.6793   -1.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8299   -1.3093   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8988   -2.4321   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7900   -0.8863   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891   -0.5002    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    1.1361    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202    0.7332   -1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.8727    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153   -0.7758   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4770   -4.0329   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297   -3.7018    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1426   -2.6169    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -0.0116    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0907    2.9973    2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6819    1.8477    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447    3.2317    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860    1.4829   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    4.9870    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318    3.9033    1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    5.1179    0.4845 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
 10 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
 12 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 17 38  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
 22 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0      -4.001   0.770   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   23                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    9   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    8   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    7   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

COMPND    HMDB0244602
HETATM    1  C1  UNL     1       5.879  -1.362  -0.474  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.680  -0.727   0.122  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.711  -0.373   1.327  1.00  0.00           O  
HETATM    4  O2  UNL     1       3.527  -0.508  -0.593  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.396   0.109   0.031  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.325   0.187  -1.047  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.995  -1.058  -1.513  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.152  -1.772  -0.690  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.047  -3.089  -1.295  1.00  0.00           N  
HETATM   10  C6  UNL     1      -0.246  -4.070  -0.511  1.00  0.00           C  
HETATM   11  S1  UNL     1      -0.060  -5.374   0.393  1.00  0.00           S  
HETATM   12  C7  UNL     1      -1.162  -1.005  -0.640  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.111  -1.841  -0.045  1.00  0.00           O  
HETATM   14  C8  UNL     1      -3.230  -2.327  -0.693  1.00  0.00           C  
HETATM   15  C9  UNL     1      -4.232  -3.214  -0.051  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.417  -2.005  -1.889  1.00  0.00           O  
HETATM   17  C10 UNL     1      -0.902   0.257   0.122  1.00  0.00           C  
HETATM   18  O6  UNL     1      -2.039   1.123   0.122  1.00  0.00           O  
HETATM   19  C11 UNL     1      -2.670   1.556   1.254  1.00  0.00           C  
HETATM   20  C12 UNL     1      -3.851   2.462   1.106  1.00  0.00           C  
HETATM   21  O7  UNL     1      -2.261   1.198   2.363  1.00  0.00           O  
HETATM   22  C13 UNL     1       0.194   1.024  -0.586  1.00  0.00           C  
HETATM   23  O8  UNL     1       0.635   2.028   0.315  1.00  0.00           O  
HETATM   24  C14 UNL     1       0.464   3.378   0.042  1.00  0.00           C  
HETATM   25  C15 UNL     1       0.940   4.426   1.012  1.00  0.00           C  
HETATM   26  O9  UNL     1      -0.095   3.679  -1.033  1.00  0.00           O  
HETATM   27  H1  UNL     1       5.830  -1.309  -1.581  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.899  -2.432  -0.187  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.790  -0.886  -0.081  1.00  0.00           H  
HETATM   30  H4  UNL     1       1.989  -0.500   0.844  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.619   1.136   0.344  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.820   0.733  -1.905  1.00  0.00           H  
HETATM   33  H7  UNL     1       0.523  -1.873   0.354  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.415  -0.776  -1.703  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.477  -4.033  -0.768  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.830  -3.702   0.857  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.143  -2.617   0.173  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.606  -0.012   1.152  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.091   2.997   2.038  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.682   1.848   0.716  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.645   3.232   0.331  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.286   1.483  -1.500  1.00  0.00           H  
HETATM   43  H17 UNL     1       0.085   4.987   1.424  1.00  0.00           H  
HETATM   44  H18 UNL     1       1.432   3.903   1.857  1.00  0.00           H  
HETATM   45  H19 UNL     1       1.611   5.118   0.485  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   30   31
CONECT    6    7   22   32
CONECT    7    8
CONECT    8    9   12   33
CONECT    9   10   10
CONECT   10   11   11
CONECT   12   13   17   34
CONECT   13   14
CONECT   14   15   16   16
CONECT   15   35   36   37
CONECT   17   18   22   38
CONECT   18   19
CONECT   19   20   21   21
CONECT   20   39   40   41
CONECT   22   23   42
CONECT   23   24
CONECT   24   25   26   26
CONECT   25   43   44   45
END

HMDB0244602
     RDKit          3D
2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate
 45 45  0  0  0  0  0  0  0  0999 V2000
    5.8788   -1.3621   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798   -0.7275    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114   -0.3731    1.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266   -0.5084   -0.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964    0.1091    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    0.1872   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950   -1.0579   -1.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517   -1.7716   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472   -3.0887   -1.2947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458   -4.0700   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604   -5.3743    0.3934 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   -1.0049   -0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111   -1.8408   -0.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301   -2.3270   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2315   -3.2139   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4165   -2.0053   -1.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020    0.2570    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390    1.1230    0.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695    1.5556    1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513    2.4618    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614    1.1981    2.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    1.0245   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349    2.0283    0.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644    3.3785    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399    4.4257    1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950    3.6793   -1.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8299   -1.3093   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8988   -2.4321   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7900   -0.8863   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891   -0.5002    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    1.1361    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202    0.7332   -1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.8727    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153   -0.7758   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4770   -4.0329   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297   -3.7018    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1426   -2.6169    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -0.0116    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0907    2.9973    2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6819    1.8477    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447    3.2317    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860    1.4829   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    4.9870    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318    3.9033    1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    5.1179    0.4845 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
 10 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
 12 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 17 38  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
 22 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,3,4,6-Tetra-O-acetyl-b-D-glucopyranosyl isothiocyanate	Generator
2,3,4,6-Tetra-O-acetyl-b-D-glucopyranosyl isothiocyanic acid	Generator
2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanic acid	Generator
2,3,4,6-Tetra-O-acetyl-β-D-glucopyranosyl isothiocyanate	Generator
2,3,4,6-Tetra-O-acetyl-β-D-glucopyranosyl isothiocyanic acid	Generator
[3,4,5-Tris(acetyloxy)-6-isothiocyanatooxan-2-yl]methyl acetic acid	HMDB
2,3,4,6-Tetra-O-acetylglucopyranosylisothiocyanate	HMDB
TAGIT	HMDB
2,3,4,6-Tetra-O-acetylglucopyranosylisothiocyanate, (D)-isomer	HMDB
GITC	HMDB

Chemical Formula

C₁₅H₁₉NO₉S

Average Molecular Weight

389.38

Monoisotopic Molecular Weight

389.07805237

IUPAC Name

[3,4,5-tris(acetyloxy)-6-isothiocyanatooxan-2-yl]methyl acetate

Traditional Name

[3,4,5-tris(acetyloxy)-6-isothiocyanatooxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1OC(N=C=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

InChI Identifier

InChI=1S/C15H19NO9S/c1-7(17)21-5-11-12(22-8(2)18)13(23-9(3)19)14(24-10(4)20)15(25-11)16-6-26/h11-15H,5H2,1-4H3

InChI Key

WOWNQYXIQWQJRJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Glycosyl compound
N-glycosyl compound
Monosaccharide
Oxane
Carboxylic acid ester
Isothiocyanate
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.08	ALOGPS
logP	0.42	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	15.05	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	126.79 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	85.6 m³·mol⁻¹	ChemAxon
Polarizability	37.14 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	174.439	30932474
DeepCCS	[M-H]-	172.081	30932474
DeepCCS	[M-2H]-	205.757	30932474
DeepCCS	[M+Na]+	180.984	30932474
AllCCS	[M+H]+	185.7	32859911
AllCCS	[M+H-H2O]+	183.2	32859911
AllCCS	[M+NH4]+	188.0	32859911
AllCCS	[M+Na]+	188.7	32859911
AllCCS	[M-H]-	186.2	32859911
AllCCS	[M+Na-2H]-	186.7	32859911
AllCCS	[M+HCOO]-	187.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate	CC(=O)OCC1OC(N=C=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O	4021.3	Standard polar	33892256
2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate	CC(=O)OCC1OC(N=C=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O	2307.9	Standard non polar	33892256
2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate	CC(=O)OCC1OC(N=C=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O	2286.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0059-3139000000-ea1bda7f14067b7b0c12	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate 10V, Positive-QTOF	splash10-001i-0029000000-015a27d98eb522aac173	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate 20V, Positive-QTOF	splash10-008d-0049000000-e4126a4135c815a2226a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate 40V, Positive-QTOF	splash10-06dl-7493000000-479077e6a7a0951ba60e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate 10V, Negative-QTOF	splash10-000i-0019000000-434a6535a22a07ca89d8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate 20V, Negative-QTOF	splash10-0a4i-9044000000-ec469c84fb0af66b244a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate 40V, Negative-QTOF	splash10-0a4r-7292000000-32a414df1963fa863fba	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

276685

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

312833

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 2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate (HMDB0244602)

MOL for HMDB0244602 (2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate)

3D MOL for HMDB0244602 (2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate)

3D SDF for HMDB0244602 (2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate)

3D-SDF for HMDB0244602 (2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate)

PDB for HMDB0244602 (2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate)

3D PDB for HMDB0244602 (2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate)

SMILES for HMDB0244602 (2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate)

INCHI for HMDB0244602 (2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate)

Structure for HMDB0244602 (2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate)

3D Structure for HMDB0244602 (2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra