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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:58:46 UTC

Update Date

2021-09-26 23:06:45 UTC

HMDB ID

HMDB0253494

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Inositol hexasulfate

Description

Inositol hexasulfate belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group). Based on a literature review a significant number of articles have been published on Inositol hexasulfate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Inositol hexasulfate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Inositol hexasulfate 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


  Mrv1652309112113592D          

 36 36  0  0  0  0            999 V2000
    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 C   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
   -1.4289    0.8250    0.0000 S   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
   -1.0164    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    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    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    2.0625    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
  1 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
M  END

HMDB0253494
     RDKit          3D
Inositol hexasulfate
 48 48  0  0  0  0  0  0  0  0999 V2000
    3.7054   -1.5367    1.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044   -1.0228   -0.3086 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.4443    0.1276   -0.6151 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237   -2.2392   -1.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559   -0.5009   -0.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630   -0.4983    0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237   -1.4323    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176   -2.1487    1.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -3.7594    1.4648 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.2513   -4.4618    1.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817   -4.1274    0.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994   -4.4472    2.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -0.8791   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284   -0.9334   -1.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330   -1.8134   -2.0268 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.3321   -0.9934   -3.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733   -2.0453   -0.8932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827   -3.2581   -2.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181    0.5572    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616    1.0621   -0.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861    1.6988    0.4583 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.0466    0.8144    1.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0523    1.8131   -0.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335    3.2161    0.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742    1.3556   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    1.0095   -1.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    2.3837   -2.4001 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.0198    3.6153   -1.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    2.3875   -3.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970    2.3586   -3.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915    0.9270    0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789    1.7570    0.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    2.6388    2.0496 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.1267    1.7965    2.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171    3.0865    2.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    3.9713    1.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9482   -3.0692   -0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -0.8602    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -2.2264   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002   -3.8542    3.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257   -1.4680    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997   -3.0878   -3.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817    0.7142    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710    3.0818    1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906    2.4425   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437    3.2280   -3.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380    0.9796    1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    3.6404    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  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  2  0
  9 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 25 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 31  6  1  0
  4 37  1  0
  6 38  1  0
  7 39  1  0
 12 40  1  0
 13 41  1  0
 18 42  1  0
 19 43  1  0
 24 44  1  0
 25 45  1  0
 30 46  1  0
 31 47  1  0
 36 48  1  0
M  END


  Mrv1652309112113592D          

 36 36  0  0  0  0            999 V2000
    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 C   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
   -1.4289    0.8250    0.0000 S   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
   -1.0164    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    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    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    2.0625    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
  1 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253494

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)OC1C(OS(O)(=O)=O)C(OS(O)(=O)=O)C(OS(O)(=O)=O)C(OS(O)(=O)=O)C1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O24S6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H,7,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)

> <INCHI_KEY>
NBTMNFYXJYCQHQ-UHFFFAOYSA-N

> <FORMULA>
C6H12O24S6

> <MOLECULAR_WEIGHT>
660.5

> <EXACT_MASS>
659.80427831

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
47.16117115682151

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2,3,4,5,6-pentakis(sulfooxy)cyclohexyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-3.452095044

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
-3.06176941474937

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.466144558173318

> <JCHEM_POLAR_SURFACE_AREA>
381.59999999999997

> <JCHEM_REFRACTIVITY>
95.72579999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-myo-inositol-hexasulphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253494
     RDKit          3D
Inositol hexasulfate
 48 48  0  0  0  0  0  0  0  0999 V2000
    3.7054   -1.5367    1.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044   -1.0228   -0.3086 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.4443    0.1276   -0.6151 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237   -2.2392   -1.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559   -0.5009   -0.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630   -0.4983    0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237   -1.4323    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176   -2.1487    1.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -3.7594    1.4648 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.2513   -4.4618    1.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817   -4.1274    0.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994   -4.4472    2.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -0.8791   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284   -0.9334   -1.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330   -1.8134   -2.0268 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.3321   -0.9934   -3.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733   -2.0453   -0.8932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827   -3.2581   -2.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181    0.5572    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616    1.0621   -0.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861    1.6988    0.4583 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.0466    0.8144    1.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0523    1.8131   -0.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335    3.2161    0.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742    1.3556   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    1.0095   -1.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    2.3837   -2.4001 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.0198    3.6153   -1.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    2.3875   -3.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970    2.3586   -3.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915    0.9270    0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789    1.7570    0.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    2.6388    2.0496 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.1267    1.7965    2.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171    3.0865    2.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    3.9713    1.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9482   -3.0692   -0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -0.8602    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -2.2264   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002   -3.8542    3.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257   -1.4680    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997   -3.0878   -3.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817    0.7142    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710    3.0818    1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906    2.4425   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437    3.2280   -3.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380    0.9796    1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    3.6404    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  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  2  0
  9 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 25 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 31  6  1  0
  4 37  1  0
  6 38  1  0
  7 39  1  0
 12 40  1  0
 13 41  1  0
 18 42  1  0
 19 43  1  0
 24 44  1  0
 25 45  1  0
 30 46  1  0
 31 47  1  0
 36 48  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0      -2.667   1.540   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.897   0.206   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.437   2.874   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0      -1.334  -2.310   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0      -2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   18  S   UNK     0       2.667  -3.080   0.000  0.00  0.00           S+0
HETATM   19  O   UNK     0       1.897  -4.414   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.437  -1.746   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   23  S   UNK     0       5.335  -0.000   0.000  0.00  0.00           S+0
HETATM   24  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.105  -1.334   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.565   1.334   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0       4.001   3.850   0.000  0.00  0.00           S+0
HETATM   29  O   UNK     0       5.541   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.461   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   33  S   UNK     0       0.000   4.620   0.000  0.00  0.00           S+0
HETATM   34  O   UNK     0       0.770   5.954   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.770   3.286   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
CONECT    1    2    6   32                                                  
CONECT    2    1    3   27                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    5   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    4   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22    3   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27    2   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32    1   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   72    0
END

COMPND    HMDB0253494
HETATM    1  O1  UNL     1       3.705  -1.537   1.085  1.00  0.00           O  
HETATM    2  S1  UNL     1       3.504  -1.023  -0.309  1.00  0.00           S  
HETATM    3  O2  UNL     1       4.444   0.128  -0.615  1.00  0.00           O  
HETATM    4  O3  UNL     1       3.824  -2.239  -1.451  1.00  0.00           O  
HETATM    5  O4  UNL     1       1.956  -0.501  -0.586  1.00  0.00           O  
HETATM    6  C1  UNL     1       1.163  -0.498   0.567  1.00  0.00           C  
HETATM    7  C2  UNL     1       0.024  -1.432   0.397  1.00  0.00           C  
HETATM    8  O5  UNL     1      -0.218  -2.149   1.574  1.00  0.00           O  
HETATM    9  S2  UNL     1       0.054  -3.759   1.465  1.00  0.00           S  
HETATM   10  O6  UNL     1      -1.251  -4.462   1.184  1.00  0.00           O  
HETATM   11  O7  UNL     1       0.982  -4.127   0.318  1.00  0.00           O  
HETATM   12  O8  UNL     1       0.699  -4.447   2.843  1.00  0.00           O  
HETATM   13  C3  UNL     1      -1.251  -0.879  -0.091  1.00  0.00           C  
HETATM   14  O9  UNL     1      -1.328  -0.933  -1.492  1.00  0.00           O  
HETATM   15  S3  UNL     1      -2.633  -1.813  -2.027  1.00  0.00           S  
HETATM   16  O10 UNL     1      -3.332  -0.993  -3.081  1.00  0.00           O  
HETATM   17  O11 UNL     1      -3.573  -2.045  -0.893  1.00  0.00           O  
HETATM   18  O12 UNL     1      -2.183  -3.258  -2.749  1.00  0.00           O  
HETATM   19  C4  UNL     1      -1.518   0.557   0.272  1.00  0.00           C  
HETATM   20  O13 UNL     1      -2.562   1.062  -0.504  1.00  0.00           O  
HETATM   21  S4  UNL     1      -3.786   1.699   0.458  1.00  0.00           S  
HETATM   22  O14 UNL     1      -4.047   0.814   1.642  1.00  0.00           O  
HETATM   23  O15 UNL     1      -5.052   1.813  -0.340  1.00  0.00           O  
HETATM   24  O16 UNL     1      -3.334   3.216   0.995  1.00  0.00           O  
HETATM   25  C5  UNL     1      -0.274   1.356  -0.139  1.00  0.00           C  
HETATM   26  O17 UNL     1       0.059   1.010  -1.427  1.00  0.00           O  
HETATM   27  S5  UNL     1       0.008   2.384  -2.400  1.00  0.00           S  
HETATM   28  O18 UNL     1       0.020   3.615  -1.542  1.00  0.00           O  
HETATM   29  O19 UNL     1      -1.280   2.388  -3.188  1.00  0.00           O  
HETATM   30  O20 UNL     1       1.297   2.359  -3.446  1.00  0.00           O  
HETATM   31  C6  UNL     1       0.792   0.927   0.843  1.00  0.00           C  
HETATM   32  O21 UNL     1       1.879   1.757   0.673  1.00  0.00           O  
HETATM   33  S6  UNL     1       2.239   2.639   2.050  1.00  0.00           S  
HETATM   34  O22 UNL     1       3.127   1.797   2.946  1.00  0.00           O  
HETATM   35  O23 UNL     1       1.017   3.087   2.782  1.00  0.00           O  
HETATM   36  O24 UNL     1       3.147   3.971   1.574  1.00  0.00           O  
HETATM   37  H1  UNL     1       3.948  -3.069  -0.952  1.00  0.00           H  
HETATM   38  H2  UNL     1       1.803  -0.860   1.397  1.00  0.00           H  
HETATM   39  H3  UNL     1       0.358  -2.226  -0.336  1.00  0.00           H  
HETATM   40  H4  UNL     1       0.500  -3.854   3.626  1.00  0.00           H  
HETATM   41  H5  UNL     1      -2.126  -1.468   0.279  1.00  0.00           H  
HETATM   42  H6  UNL     1      -1.800  -3.088  -3.638  1.00  0.00           H  
HETATM   43  H7  UNL     1      -1.782   0.714   1.317  1.00  0.00           H  
HETATM   44  H8  UNL     1      -2.671   3.082   1.737  1.00  0.00           H  
HETATM   45  H9  UNL     1      -0.491   2.442  -0.068  1.00  0.00           H  
HETATM   46  H10 UNL     1       1.744   3.228  -3.568  1.00  0.00           H  
HETATM   47  H11 UNL     1       0.338   0.980   1.854  1.00  0.00           H  
HETATM   48  H12 UNL     1       3.859   3.640   0.963  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   37
CONECT    5    6
CONECT    6    7   31   38
CONECT    7    8   13   39
CONECT    8    9
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   40
CONECT   13   14   19   41
CONECT   14   15
CONECT   15   16   16   17   17
CONECT   15   18
CONECT   18   42
CONECT   19   20   25   43
CONECT   20   21
CONECT   21   22   22   23   23
CONECT   21   24
CONECT   24   44
CONECT   25   26   31   45
CONECT   26   27
CONECT   27   28   28   29   29
CONECT   27   30
CONECT   30   46
CONECT   31   32   47
CONECT   32   33
CONECT   33   34   34   35   35
CONECT   33   36
CONECT   36   48
END

HMDB0253494
     RDKit          3D
Inositol hexasulfate
 48 48  0  0  0  0  0  0  0  0999 V2000
    3.7054   -1.5367    1.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044   -1.0228   -0.3086 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.4443    0.1276   -0.6151 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237   -2.2392   -1.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559   -0.5009   -0.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630   -0.4983    0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237   -1.4323    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176   -2.1487    1.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -3.7594    1.4648 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.2513   -4.4618    1.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817   -4.1274    0.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994   -4.4472    2.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -0.8791   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284   -0.9334   -1.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330   -1.8134   -2.0268 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.3321   -0.9934   -3.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733   -2.0453   -0.8932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827   -3.2581   -2.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181    0.5572    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616    1.0621   -0.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861    1.6988    0.4583 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.0466    0.8144    1.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0523    1.8131   -0.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335    3.2161    0.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742    1.3556   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    1.0095   -1.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    2.3837   -2.4001 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.0198    3.6153   -1.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    2.3875   -3.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970    2.3586   -3.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915    0.9270    0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789    1.7570    0.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    2.6388    2.0496 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.1267    1.7965    2.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171    3.0865    2.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    3.9713    1.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9482   -3.0692   -0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -0.8602    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -2.2264   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002   -3.8542    3.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257   -1.4680    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997   -3.0878   -3.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817    0.7142    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710    3.0818    1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906    2.4425   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437    3.2280   -3.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380    0.9796    1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    3.6404    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  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  2  0
  9 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 25 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 31  6  1  0
  4 37  1  0
  6 38  1  0
  7 39  1  0
 12 40  1  0
 13 41  1  0
 18 42  1  0
 19 43  1  0
 24 44  1  0
 25 45  1  0
 30 46  1  0
 31 47  1  0
 36 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Inositol hexasulfuric acid	Generator
Inositol hexasulphate	Generator
Inositol hexasulphuric acid	Generator
Inositol hexasulfate, hexapotassium salt	HMDB
Inositol hexasulfate, hexasodium salt	HMDB
Inositol hexasulfate, sodium salt	HMDB
Inositol hexasulfate, sodium-aluminum salt	HMDB
Inositol hexkissulfate	HMDB
Myoinositol hexakissulfate	HMDB
Myoinositol hexasulfate	HMDB

Chemical Formula

C₆H₁₂O₂₄S₆

Average Molecular Weight

660.5

Monoisotopic Molecular Weight

659.80427831

IUPAC Name

[2,3,4,5,6-pentakis(sulfooxy)cyclohexyl]oxidanesulfonic acid

Traditional Name

D-myo-inositol-hexasulphate

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)OC1C(OS(O)(=O)=O)C(OS(O)(=O)=O)C(OS(O)(=O)=O)C(OS(O)(=O)=O)C1OS(O)(=O)=O

InChI Identifier

InChI=1S/C6H12O24S6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H,7,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)

InChI Key

NBTMNFYXJYCQHQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Sulfuric acid esters

Direct Parent

Sulfuric acid monoesters

Alternative Parents

Substituents

Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Cyclitol or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	-1.3	ALOGPS
logP	-3.5	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
Physiological Charge	-6	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	381.6 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	95.73 m³·mol⁻¹	ChemAxon
Polarizability	47.16 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	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]+	225.958	30932474
DeepCCS	[M-H]-	223.563	30932474
DeepCCS	[M-2H]-	256.582	30932474
DeepCCS	[M+Na]+	232.017	30932474
AllCCS	[M+H]+	211.7	32859911
AllCCS	[M+H-H2O]+	210.6	32859911
AllCCS	[M+NH4]+	212.6	32859911
AllCCS	[M+Na]+	212.9	32859911
AllCCS	[M-H]-	195.0	32859911
AllCCS	[M+Na-2H]-	195.5	32859911
AllCCS	[M+HCOO]-	196.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	16.8502 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.58 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1661.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	353.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	31.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	213.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	130.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	407.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	527.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	699.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	970.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	116.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1903.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	261.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	367.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1219.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	299.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	758.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Inositol hexasulfate	OS(=O)(=O)OC1C(OS(O)(=O)=O)C(OS(O)(=O)=O)C(OS(O)(=O)=O)C(OS(O)(=O)=O)C1OS(O)(=O)=O	7077.6	Standard polar	33892256
Inositol hexasulfate	OS(=O)(=O)OC1C(OS(O)(=O)=O)C(OS(O)(=O)=O)C(OS(O)(=O)=O)C(OS(O)(=O)=O)C1OS(O)(=O)=O	2828.7	Standard non polar	33892256
Inositol hexasulfate	OS(=O)(=O)OC1C(OS(O)(=O)=O)C(OS(O)(=O)=O)C(OS(O)(=O)=O)C(OS(O)(=O)=O)C1OS(O)(=O)=O	5036.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Inositol hexasulfate,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O	4691.6	Semi standard non polar	33892256
Inositol hexasulfate,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O	4767.8	Standard non polar	33892256
Inositol hexasulfate,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O	9948.7	Standard polar	33892256
Inositol hexasulfate,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O[Si](C)(C)C	4663.7	Semi standard non polar	33892256
Inositol hexasulfate,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O[Si](C)(C)C	4953.5	Standard non polar	33892256
Inositol hexasulfate,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O[Si](C)(C)C	9024.2	Standard polar	33892256
Inositol hexasulfate,2TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O[Si](C)(C)C)C1OS(=O)(=O)O	4663.4	Semi standard non polar	33892256
Inositol hexasulfate,2TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O[Si](C)(C)C)C1OS(=O)(=O)O	4953.2	Standard non polar	33892256
Inositol hexasulfate,2TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O[Si](C)(C)C)C1OS(=O)(=O)O	9024.1	Standard polar	33892256
Inositol hexasulfate,2TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O[Si](C)(C)C)C(OS(=O)(=O)O)C1OS(=O)(=O)O	4663.9	Semi standard non polar	33892256
Inositol hexasulfate,2TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O[Si](C)(C)C)C(OS(=O)(=O)O)C1OS(=O)(=O)O	4953.5	Standard non polar	33892256
Inositol hexasulfate,2TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O[Si](C)(C)C)C(OS(=O)(=O)O)C1OS(=O)(=O)O	9024.1	Standard polar	33892256
Inositol hexasulfate,3TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O[Si](C)(C)C)C1OS(=O)(=O)O[Si](C)(C)C	4727.6	Semi standard non polar	33892256
Inositol hexasulfate,3TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O[Si](C)(C)C)C1OS(=O)(=O)O[Si](C)(C)C	5126.9	Standard non polar	33892256
Inositol hexasulfate,3TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O[Si](C)(C)C)C1OS(=O)(=O)O[Si](C)(C)C	8376.5	Standard polar	33892256
Inositol hexasulfate,3TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)C1OS(=O)(=O)O	4728.2	Semi standard non polar	33892256
Inositol hexasulfate,3TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)C1OS(=O)(=O)O	5126.9	Standard non polar	33892256
Inositol hexasulfate,3TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)C1OS(=O)(=O)O	8376.4	Standard polar	33892256
Inositol hexasulfate,3TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O[Si](C)(C)C)C(OS(=O)(=O)O)C(OS(=O)(=O)O[Si](C)(C)C)C1OS(=O)(=O)O	4727.2	Semi standard non polar	33892256
Inositol hexasulfate,3TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O[Si](C)(C)C)C(OS(=O)(=O)O)C(OS(=O)(=O)O[Si](C)(C)C)C1OS(=O)(=O)O	5127.0	Standard non polar	33892256
Inositol hexasulfate,3TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O[Si](C)(C)C)C(OS(=O)(=O)O)C(OS(=O)(=O)O[Si](C)(C)C)C1OS(=O)(=O)O	8376.3	Standard polar	33892256
Inositol hexasulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O	4961.4	Semi standard non polar	33892256
Inositol hexasulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O	5017.2	Standard non polar	33892256
Inositol hexasulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O	9520.3	Standard polar	33892256
Inositol hexasulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	5144.3	Semi standard non polar	33892256
Inositol hexasulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	5473.5	Standard non polar	33892256
Inositol hexasulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	8616.5	Standard polar	33892256
Inositol hexasulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1OS(=O)(=O)O	5144.0	Semi standard non polar	33892256
Inositol hexasulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1OS(=O)(=O)O	5473.4	Standard non polar	33892256
Inositol hexasulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1OS(=O)(=O)O	8616.5	Standard polar	33892256
Inositol hexasulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)C1OS(=O)(=O)O	5144.6	Semi standard non polar	33892256
Inositol hexasulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)C1OS(=O)(=O)O	5473.5	Standard non polar	33892256
Inositol hexasulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)C1OS(=O)(=O)O	8616.5	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inositol hexasulfate 10V, Positive-QTOF	splash10-03di-0000009000-1f06c6a4fc5ee1906eed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inositol hexasulfate 20V, Positive-QTOF	splash10-01oy-0000449000-9d0b6b55ab967e17675f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inositol hexasulfate 40V, Positive-QTOF	splash10-001j-1000923000-b3826c782ddc3ef86630	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inositol hexasulfate 10V, Negative-QTOF	splash10-0a4i-0000009000-0ba2acb2f991302b33d9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inositol hexasulfate 20V, Negative-QTOF	splash10-0a4i-1000059000-424e221d32c0039895f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inositol hexasulfate 40V, Negative-QTOF	splash10-001j-9001200000-bf31f34af267dd4a3765	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

58790

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65302

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 Inositol hexasulfate (HMDB0253494)

MOL for HMDB0253494 (Inositol hexasulfate)

3D MOL for HMDB0253494 (Inositol hexasulfate)

3D SDF for HMDB0253494 (Inositol hexasulfate)

3D-SDF for HMDB0253494 (Inositol hexasulfate)

PDB for HMDB0253494 (Inositol hexasulfate)

3D PDB for HMDB0253494 (Inositol hexasulfate)

SMILES for HMDB0253494 (Inositol hexasulfate)

INCHI for HMDB0253494 (Inositol hexasulfate)

Structure for HMDB0253494 (Inositol hexasulfate)

3D Structure for HMDB0253494 (Inositol hexasulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra