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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:01:31 UTC

Update Date

2022-03-07 02:54:01 UTC

HMDB ID

HMDB0034223

Secondary Accession Numbers

HMDB34223

Metabolite Identification

Common Name

2,3,4,5,6-Penta-O-acetyl-D-glucose

Description

2,3,4,5,6-Penta-O-acetyl-D-glucose, also known as glucose pentaacetate or penta-O-acetyl-alpha-D-glucopyranose, belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. 2,3,4,5,6-Penta-O-acetyl-D-glucose is a bitter tasting compound. Based on a literature review very few articles have been published on 2,3,4,5,6-Penta-O-acetyl-D-glucose.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652304061819412D          

 27 27  0  0  1  0            999 V2000
   12.6443   -7.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5009   -8.6116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5009   -7.7866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9299   -7.7866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2154   -7.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9299   -8.6116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2154   -9.0241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4739   -9.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6442   -9.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153   -9.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7864   -7.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7864   -6.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5009   -6.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2154   -6.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5009   -5.3116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6441   -9.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9296  -10.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3585  -10.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153  -10.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9298  -11.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5008  -11.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7388   -8.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450   -9.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7596   -8.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8711   -7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2836   -6.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2836   -8.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  6  0  0  0
  3  2  1  0  0  0  0
  3 11  1  1  0  0  0
  4  1  1  1  0  0  0
  5  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  9  1  6  0  0  0
  7  2  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  1  0  0  0
 11 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 12 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
  9 16  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  8 22  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
  1 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1 15   1   2   3   4   5   6   7   9  10  11  12  13  14  15  16
M  SAL   1  5  17  18  19  20  21
M  SDI   1  4   10.3575   -9.3095    9.7985   -8.4924
M  SDI   1  4   13.1494   -6.8793   13.1494   -7.8693
M  SBL   1  2  25   1
M  SMT   1 n
M  END

HMDB0034223
     RDKit          3D
2,3,4,5,6-Penta-O-acetyl-D-glucose
 49 49  0  0  0  0  0  0  0  0999 V2000
    5.4128    0.7225   -0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810   -0.0145   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436   -0.0995    0.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516   -0.6388   -1.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -1.3396   -1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224   -0.5556   -0.4696 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6715    0.5250   -1.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135    1.3615   -0.3119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3114    2.5699   -0.9319 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682    3.7441   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553    5.0487   -1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803    3.8006    0.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474    0.6946    0.2183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3206    0.9551    1.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305    1.7119    2.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3923    1.9757    3.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107    2.1746    1.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572   -0.7547   -0.1038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1239   -0.9606   -1.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223   -1.6528   -1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0890   -1.8428   -2.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820   -2.1331   -0.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591   -1.4731   -0.2574 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2510   -2.2907    0.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642   -3.6552    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820   -4.3956    2.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777   -4.1893   -0.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9362    0.1736   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000    1.7271   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205    0.7143   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798   -2.2518   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824   -1.7398   -2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238   -0.1837    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    1.5440    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8942    5.4271   -1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    4.8763   -1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606    5.7329   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281    1.2100   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905    2.3475    4.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6247    1.0590    4.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    2.7685    3.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163   -1.2453    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130   -2.8259   -2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479   -1.8390   -3.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8483   -1.0417   -2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -2.1639   -1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -4.0072    2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -5.4936    1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096   -4.0769    2.7681 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  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  1
  8 34  1  1
 11 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  6
 16 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  1
 21 43  1  0
 21 44  1  0
 21 45  1  0
 23 46  1  6
 26 47  1  0
 26 48  1  0
 26 49  1  0
M  END


  Mrv1652304061819412D          

 27 27  0  0  1  0            999 V2000
   12.6443   -7.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5009   -8.6116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5009   -7.7866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9299   -7.7866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2154   -7.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9299   -8.6116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2154   -9.0241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4739   -9.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6442   -9.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153   -9.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7864   -7.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7864   -6.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5009   -6.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2154   -6.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5009   -5.3116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6441   -9.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9296  -10.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3585  -10.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153  -10.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9298  -11.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5008  -11.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7388   -8.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450   -9.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7596   -8.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8711   -7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2836   -6.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2836   -8.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  6  0  0  0
  3  2  1  0  0  0  0
  3 11  1  1  0  0  0
  4  1  1  1  0  0  0
  5  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  9  1  6  0  0  0
  7  2  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  1  0  0  0
 11 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 12 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
  9 16  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  8 22  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
  1 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1 15   1   2   3   4   5   6   7   9  10  11  12  13  14  15  16
M  SAL   1  5  17  18  19  20  21
M  SDI   1  4   10.3575   -9.3095    9.7985   -8.4924
M  SDI   1  4   13.1494   -6.8793   13.1494   -7.8693
M  SBL   1  2  25   1
M  SMT   1 n
M  END
> <DATABASE_ID>
HMDB0034223

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12-,13-,14+,15-,16-/m1/s1

> <INCHI_KEY>
LPTITAGPBXDDGR-IBEHDNSVSA-N

> <FORMULA>
C16H22O11

> <MOLECULAR_WEIGHT>
390.3393

> <EXACT_MASS>
390.116211546

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
0.53

> <ALOGPS_LOGS>
-1.77

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.62e+00 g/l

$$$$

HMDB0034223
     RDKit          3D
2,3,4,5,6-Penta-O-acetyl-D-glucose
 49 49  0  0  0  0  0  0  0  0999 V2000
    5.4128    0.7225   -0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810   -0.0145   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436   -0.0995    0.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516   -0.6388   -1.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -1.3396   -1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224   -0.5556   -0.4696 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6715    0.5250   -1.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135    1.3615   -0.3119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3114    2.5699   -0.9319 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682    3.7441   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553    5.0487   -1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803    3.8006    0.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474    0.6946    0.2183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3206    0.9551    1.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305    1.7119    2.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3923    1.9757    3.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107    2.1746    1.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572   -0.7547   -0.1038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1239   -0.9606   -1.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223   -1.6528   -1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0890   -1.8428   -2.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820   -2.1331   -0.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591   -1.4731   -0.2574 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2510   -2.2907    0.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642   -3.6552    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820   -4.3956    2.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777   -4.1893   -0.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9362    0.1736   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000    1.7271   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205    0.7143   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798   -2.2518   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824   -1.7398   -2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238   -0.1837    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    1.5440    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8942    5.4271   -1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    4.8763   -1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606    5.7329   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281    1.2100   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905    2.3475    4.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6247    1.0590    4.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    2.7685    3.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163   -1.2453    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130   -2.8259   -2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479   -1.8390   -3.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8483   -1.0417   -2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -2.1639   -1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -4.0072    2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -5.4936    1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096   -4.0769    2.7681 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  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  1
  8 34  1  1
 11 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  6
 16 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  1
 21 43  1  0
 21 44  1  0
 21 45  1  0
 23 46  1  6
 26 47  1  0
 26 48  1  0
 26 49  1  0
M  END

HEADER    PROTEIN                                 06-APR-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-18         0                                  
HETATM    1  O     n     1      23.603 -13.765   0.000  0.00  0.00           O+0
HETATM    2  C     n     1      19.602 -16.075   0.000  0.00  0.00           C+0
HETATM    3  C     n     1      19.602 -14.535   0.000  0.00  0.00           C+0
HETATM    4  C     n     1      22.269 -14.535   0.000  0.00  0.00           C+0
HETATM    5  O     n     1      20.935 -13.765   0.000  0.00  0.00           O+0
HETATM    6  C     n     1      22.269 -16.075   0.000  0.00  0.00           C+0
HETATM    7  C     n     1      20.935 -16.845   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      17.685 -17.387   0.000  0.00  0.00           O+0
HETATM    9  O     n     1      23.603 -16.845   0.000  0.00  0.00           O+0
HETATM   10  O     n     1      20.935 -18.385   0.000  0.00  0.00           O+0
HETATM   11  C     n     1      18.268 -13.765   0.000  0.00  0.00           C+0
HETATM   12  O     n     1      18.268 -12.225   0.000  0.00  0.00           O+0
HETATM   13  C     n     1      19.602 -11.455   0.000  0.00  0.00           C+0
HETATM   14  C     n     1      20.935 -12.225   0.000  0.00  0.00           C+0
HETATM   15  O     n     1      19.602  -9.915   0.000  0.00  0.00           O+0
HETATM   16  C     n     1      23.602 -18.385   0.000  0.00  0.00           C+0
HETATM   17  C     n     1      22.269 -19.155   0.000  0.00  0.00           C+0
HETATM   18  O     n     1      24.936 -19.155   0.000  0.00  0.00           O+0
HETATM   19  C     n     1      20.935 -19.925   0.000  0.00  0.00           C+0
HETATM   20  O     n     1      22.269 -20.695   0.000  0.00  0.00           O+0
HETATM   21  C     n     1      19.601 -20.695   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.312 -16.687   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.017 -17.387   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.351 -15.077   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      25.893 -13.765   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      26.663 -12.432   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      26.663 -15.099   0.000  0.00  0.00           C+0
CONECT    1    4   25                                                       
CONECT    2    8    3    7                                                  
CONECT    3    2   11    5                                                  
CONECT    4    1    5    6                                                  
CONECT    5    3    4                                                       
CONECT    6    4    9    7                                                  
CONECT    7    2    6   10                                                  
CONECT    8    2   22                                                       
CONECT    9    6   16                                                       
CONECT   10    7   19                                                       
CONECT   11    3   12                                                       
CONECT   12   11   13                                                       
CONECT   13   14   15   12                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   17   18    9                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   10   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    8   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    1   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

COMPND    HMDB0034223
HETATM    1  C1  UNL     1       5.413   0.723  -0.978  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.181  -0.014  -0.557  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.844  -0.099   0.655  1.00  0.00           O  
HETATM    4  O2  UNL     1       3.352  -0.639  -1.477  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.193  -1.340  -1.159  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.122  -0.556  -0.470  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.671   0.525  -1.222  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.013   1.361  -0.312  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.311   2.570  -0.932  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.268   3.744  -0.494  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.055   5.049  -1.166  1.00  0.00           C  
HETATM   12  O5  UNL     1       1.080   3.801   0.465  1.00  0.00           O  
HETATM   13  C8  UNL     1      -1.247   0.695   0.218  1.00  0.00           C  
HETATM   14  O6  UNL     1      -1.321   0.955   1.616  1.00  0.00           O  
HETATM   15  C9  UNL     1      -2.330   1.712   2.189  1.00  0.00           C  
HETATM   16  C10 UNL     1      -2.392   1.976   3.658  1.00  0.00           C  
HETATM   17  O7  UNL     1      -3.211   2.175   1.390  1.00  0.00           O  
HETATM   18  C11 UNL     1      -1.357  -0.755  -0.104  1.00  0.00           C  
HETATM   19  O8  UNL     1      -2.124  -0.961  -1.277  1.00  0.00           O  
HETATM   20  C12 UNL     1      -3.322  -1.653  -1.278  1.00  0.00           C  
HETATM   21  C13 UNL     1      -4.089  -1.843  -2.530  1.00  0.00           C  
HETATM   22  O9  UNL     1      -3.782  -2.133  -0.214  1.00  0.00           O  
HETATM   23  C14 UNL     1      -0.059  -1.473  -0.257  1.00  0.00           C  
HETATM   24  O10 UNL     1       0.251  -2.291   0.860  1.00  0.00           O  
HETATM   25  C15 UNL     1       0.464  -3.655   0.771  1.00  0.00           C  
HETATM   26  C16 UNL     1       0.782  -4.396   2.020  1.00  0.00           C  
HETATM   27  O11 UNL     1       0.378  -4.189  -0.355  1.00  0.00           O  
HETATM   28  H1  UNL     1       5.936   0.174  -1.805  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.200   1.727  -1.356  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.120   0.714  -0.123  1.00  0.00           H  
HETATM   31  H4  UNL     1       2.380  -2.252  -0.548  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.782  -1.740  -2.133  1.00  0.00           H  
HETATM   33  H6  UNL     1       1.524  -0.184   0.494  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.706   1.544   0.510  1.00  0.00           H  
HETATM   35  H8  UNL     1       0.894   5.427  -1.614  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.816   4.876  -1.978  1.00  0.00           H  
HETATM   37  H10 UNL     1      -0.461   5.733  -0.410  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.128   1.210  -0.236  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.390   2.348   4.022  1.00  0.00           H  
HETATM   40  H13 UNL     1      -2.625   1.059   4.235  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.120   2.769   3.860  1.00  0.00           H  
HETATM   42  H15 UNL     1      -1.916  -1.245   0.726  1.00  0.00           H  
HETATM   43  H16 UNL     1      -4.613  -2.826  -2.487  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.448  -1.839  -3.431  1.00  0.00           H  
HETATM   45  H18 UNL     1      -4.848  -1.042  -2.672  1.00  0.00           H  
HETATM   46  H19 UNL     1      -0.082  -2.164  -1.141  1.00  0.00           H  
HETATM   47  H20 UNL     1       1.740  -4.007   2.393  1.00  0.00           H  
HETATM   48  H21 UNL     1       0.770  -5.494   1.866  1.00  0.00           H  
HETATM   49  H22 UNL     1       0.010  -4.077   2.768  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   31   32
CONECT    6    7   23   33
CONECT    7    8
CONECT    8    9   13   34
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   35   36   37
CONECT   13   14   18   38
CONECT   14   15
CONECT   15   16   17   17
CONECT   16   39   40   41
CONECT   18   19   23   42
CONECT   19   20
CONECT   20   21   22   22
CONECT   21   43   44   45
CONECT   23   24   46
CONECT   24   25
CONECT   25   26   27   27
CONECT   26   47   48   49
END

HMDB0034223
     RDKit          3D
2,3,4,5,6-Penta-O-acetyl-D-glucose
 49 49  0  0  0  0  0  0  0  0999 V2000
    5.4128    0.7225   -0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810   -0.0145   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436   -0.0995    0.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516   -0.6388   -1.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -1.3396   -1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224   -0.5556   -0.4696 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6715    0.5250   -1.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135    1.3615   -0.3119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3114    2.5699   -0.9319 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682    3.7441   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553    5.0487   -1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803    3.8006    0.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474    0.6946    0.2183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3206    0.9551    1.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305    1.7119    2.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3923    1.9757    3.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107    2.1746    1.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572   -0.7547   -0.1038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1239   -0.9606   -1.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223   -1.6528   -1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0890   -1.8428   -2.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820   -2.1331   -0.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591   -1.4731   -0.2574 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2510   -2.2907    0.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642   -3.6552    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820   -4.3956    2.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777   -4.1893   -0.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9362    0.1736   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000    1.7271   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205    0.7143   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798   -2.2518   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824   -1.7398   -2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238   -0.1837    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    1.5440    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8942    5.4271   -1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    4.8763   -1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606    5.7329   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281    1.2100   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905    2.3475    4.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6247    1.0590    4.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    2.7685    3.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163   -1.2453    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130   -2.8259   -2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479   -1.8390   -3.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8483   -1.0417   -2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -2.1639   -1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -4.0072    2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -5.4936    1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096   -4.0769    2.7681 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  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  1
  8 34  1  1
 11 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  6
 16 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  1
 21 43  1  0
 21 44  1  0
 21 45  1  0
 23 46  1  6
 26 47  1  0
 26 48  1  0
 26 49  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,2,3,4,6-Penta-O-acetyl-alpha-D-glucopyranoside	MeSH
Glucose pentaacetate	MeSH
Glucose pentaacetate, (D)-isomer	MeSH
Glucose pentaacetate, (alpha-D)-isomer	MeSH
Glucose pentaacetate, (beta-(D))-isomer	MeSH
Penta-O-acetyl-alpha-D-glucopyranose	MeSH
Penta-O-acetylglucopyranose	MeSH
Beta-D-Glucopyranose pentaacetate	ChEMBL, HMDB
b-D-Glucopyranose pentaacetate	Generator, HMDB
b-D-Glucopyranose pentaacetic acid	Generator, HMDB
beta-D-Glucopyranose pentaacetic acid	Generator, HMDB
β-D-glucopyranose pentaacetate	Generator, HMDB
β-D-glucopyranose pentaacetic acid	Generator, HMDB
D-Glucose pentaacetate	HMDB
D-Glucose, 2,3,4,5,6-pentaacetate	HMDB
FEMA 2524	HMDB
Glucose 2,3,4,5,6-pentaacetate	HMDB
[(2R,3R,4S,5R,6S)-3,4,5,6-Tetrakis(acetyloxy)oxan-2-yl]methyl acetic acid	Generator
beta-D-Glucose pentaacetate	MeSH

Chemical Formula

C₁₆H₂₂O₁₁

Average Molecular Weight

390.3393

Monoisotopic Molecular Weight

390.116211546

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

3891-59-6

SMILES

CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

InChI Identifier

InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12-,13-,14+,15-,16-/m1/s1

InChI Key

LPTITAGPBXDDGR-IBEHDNSVSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Oxane
Monosaccharide
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

bitter

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034223)
Cytoplasm (HMDB: HMDB0034223)

Cytoplasm (HMDB: HMDB0034223)
Extracellular (HMDB: HMDB0034223)

Source

Exogenous

Food

Food (HMDB: HMDB0034223)

Not Available

Nutrient (HMDB: HMDB0034223)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0034223)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	135 °C	Not Available
Boiling Point	454.00 to 456.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	1.5 mg/mL at 18 °C	Not Available
LogP	0.63	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.62 g/L	ALOGPS
logP	0.53	ALOGPS
logS	-1.8	ALOGPS
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	189.833	31661259
DarkChem	[M-H]-	183.08	31661259
DeepCCS	[M+H]+	177.374	30932474
DeepCCS	[M-H]-	174.979	30932474
DeepCCS	[M-2H]-	207.872	30932474
DeepCCS	[M+Na]+	183.287	30932474
AllCCS	[M+H]+	187.1	32859911
AllCCS	[M+H-H2O]+	184.6	32859911
AllCCS	[M+NH4]+	189.3	32859911
AllCCS	[M+Na]+	190.0	32859911
AllCCS	[M-H]-	188.4	32859911
AllCCS	[M+Na-2H]-	188.9	32859911
AllCCS	[M+HCOO]-	189.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3,4,5,6-Penta-O-acetyl-D-glucose	CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	3325.4	Standard polar	33892256
2,3,4,5,6-Penta-O-acetyl-D-glucose	CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	1984.6	Standard non polar	33892256
2,3,4,5,6-Penta-O-acetyl-D-glucose	CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	2092.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2,3,4,5,6-Penta-O-acetyl-D-glucose EI-B (Non-derivatized)	splash10-0k97-5930000000-e21c830a522243fe6a57	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2,3,4,5,6-Penta-O-acetyl-D-glucose EI-B (Non-derivatized)	splash10-0k97-5930000000-e21c830a522243fe6a57	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4,5,6-Penta-O-acetyl-D-glucose GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-1139000000-3ad29b7ec1ee51f6cccc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4,5,6-Penta-O-acetyl-D-glucose 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 - 2,3,4,5,6-Penta-O-acetyl-D-glucose 10V, Positive-QTOF	splash10-001s-1049000000-735fd11b19acc0cfec1e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Penta-O-acetyl-D-glucose 20V, Positive-QTOF	splash10-053i-1169000000-9de811ff6439bdded06a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Penta-O-acetyl-D-glucose 40V, Positive-QTOF	splash10-01p9-5192000000-6ef079e665faaf42b941	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Penta-O-acetyl-D-glucose 10V, Negative-QTOF	splash10-052k-6019000000-421048e865237bb9f853	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Penta-O-acetyl-D-glucose 20V, Negative-QTOF	splash10-0a4r-9223000000-5f54ba2bb711fac1cedb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Penta-O-acetyl-D-glucose 40V, Negative-QTOF	splash10-0a4i-9120000000-78e14e14341a24df674f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Penta-O-acetyl-D-glucose 10V, Positive-QTOF	splash10-001i-0039000000-6727197cbcc39b91f8bf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Penta-O-acetyl-D-glucose 20V, Positive-QTOF	splash10-007y-2159000000-2630e5cbf0e62b819ed0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Penta-O-acetyl-D-glucose 40V, Positive-QTOF	splash10-014j-5894000000-4df8062522da6a356249	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Penta-O-acetyl-D-glucose 10V, Negative-QTOF	splash10-000i-0059000000-8d110703cdba61c450a4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Penta-O-acetyl-D-glucose 20V, Negative-QTOF	splash10-0a4i-9044000000-e7150f1faec6f8527f00	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Penta-O-acetyl-D-glucose 40V, Negative-QTOF	splash10-0a4j-9047000000-5bdf67e006b51e242b24	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB012529

KNApSAcK ID

Not Available

Chemspider ID

2006823

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2724702

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1495171

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2,3,4,5,6-Penta-O-acetyl-D-glucose (HMDB0034223)

MOL for HMDB0034223 (2,3,4,5,6-Penta-O-acetyl-D-glucose)

3D MOL for HMDB0034223 (2,3,4,5,6-Penta-O-acetyl-D-glucose)

3D SDF for HMDB0034223 (2,3,4,5,6-Penta-O-acetyl-D-glucose)

3D-SDF for HMDB0034223 (2,3,4,5,6-Penta-O-acetyl-D-glucose)

PDB for HMDB0034223 (2,3,4,5,6-Penta-O-acetyl-D-glucose)

3D PDB for HMDB0034223 (2,3,4,5,6-Penta-O-acetyl-D-glucose)

SMILES for HMDB0034223 (2,3,4,5,6-Penta-O-acetyl-D-glucose)

INCHI for HMDB0034223 (2,3,4,5,6-Penta-O-acetyl-D-glucose)

Structure for HMDB0034223 (2,3,4,5,6-Penta-O-acetyl-D-glucose)

3D Structure for HMDB0034223 (2,3,4,5,6-Penta-O-acetyl-D-glucose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra