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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:20:50 UTC

Update Date

2022-03-07 02:56:01 UTC

HMDB ID

HMDB0038999

Secondary Accession Numbers

HMDB38999

Metabolite Identification

Common Name

6-Gingesulfonic acid

Description

6-Gingesulfonic acid, also known as 6-gingesulfonate, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 6-Gingesulfonic acid has been detected, but not quantified in, gingers (Zingiber officinale) and herbs and spices. This could make 6-gingesulfonic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6-Gingesulfonic acid.

Structure

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

HMDB0038999
     RDKit          3D
6-Gingesulfonic acid
 50 50  0  0  0  0  0  0  0  0999 V2000
   -4.7154    0.2156    1.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4552    0.7783    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9562    0.6666   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    1.2801   -1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111    0.7502   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970   -0.5671   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -0.8250   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180    0.1753   -0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013    1.1700    0.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927   -0.0288   -1.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784   -1.0824   -1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565   -0.7994    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -1.1861    1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209   -0.9303    2.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6319   -0.2797    2.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3679   -0.0232    3.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404    0.1279    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3568    0.7687    1.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861    1.1903   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676   -0.1543    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -1.9829   -1.2295 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.5648   -2.0886   -2.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120   -3.1537   -1.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812   -2.4793    0.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5993    0.9336    2.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715   -0.2666    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.6025    2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7159    1.8622    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5021    0.3156    0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021   -0.4223   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7853    1.1593   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127    2.4241   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580    1.2037   -2.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619    1.0045    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943    1.5216   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797   -0.4181   -2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763   -0.8259    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779   -1.8731   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8037   -0.4311   -2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843    0.8728   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395   -1.1992   -1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -2.0762   -1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -1.6949    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969   -1.2610    3.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0033   -0.3196    4.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3354    2.1007   -0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9217    1.5376    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7932    0.4501   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733    0.1679   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8568   -3.4377    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  6 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 20 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 24 50  1  0
M  END


  Mrv0541 02241220462D          

 24 24  0  0  0  0            999 V2000
    7.2552   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038999

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(CC(=O)CCC1=CC(OC)=C(O)C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O6S/c1-3-4-5-6-15(24(20,21)22)12-14(18)9-7-13-8-10-16(19)17(11-13)23-2/h8,10-11,15,19H,3-7,9,12H2,1-2H3,(H,20,21,22)

> <INCHI_KEY>
UGTSZVWDFDIWIG-UHFFFAOYSA-N

> <FORMULA>
C17H26O6S

> <MOLECULAR_WEIGHT>
358.45

> <EXACT_MASS>
358.145009254

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.8180109320554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulfonic acid

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
3.4791017456666666

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.94587630413918

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8665394977361158

> <JCHEM_PKA_STRONGEST_BASIC>
-4.890792079301655

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
91.627

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038999
     RDKit          3D
6-Gingesulfonic acid
 50 50  0  0  0  0  0  0  0  0999 V2000
   -4.7154    0.2156    1.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4552    0.7783    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9562    0.6666   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    1.2801   -1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111    0.7502   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970   -0.5671   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -0.8250   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180    0.1753   -0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013    1.1700    0.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927   -0.0288   -1.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784   -1.0824   -1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565   -0.7994    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -1.1861    1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209   -0.9303    2.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6319   -0.2797    2.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3679   -0.0232    3.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404    0.1279    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3568    0.7687    1.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861    1.1903   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676   -0.1543    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -1.9829   -1.2295 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.5648   -2.0886   -2.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120   -3.1537   -1.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812   -2.4793    0.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5993    0.9336    2.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715   -0.2666    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.6025    2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7159    1.8622    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5021    0.3156    0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021   -0.4223   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7853    1.1593   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127    2.4241   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580    1.2037   -2.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619    1.0045    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943    1.5216   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797   -0.4181   -2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763   -0.8259    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779   -1.8731   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8037   -0.4311   -2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843    0.8728   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395   -1.1992   -1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -2.0762   -1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -1.6949    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969   -1.2610    3.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0033   -0.3196    4.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3354    2.1007   -0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9217    1.5376    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7932    0.4501   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733    0.1679   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8568   -3.4377    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  6 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 20 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 24 50  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      13.543 -10.010   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0      12.003 -10.010   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      12.003  -8.470   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      10.463 -10.010   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.671 -11.550   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.671 -10.010   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      22.673 -11.550   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      24.006 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    5   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   16                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0038999
HETATM    1  C1  UNL     1      -4.715   0.216   1.596  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.455   0.778   0.465  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.956   0.667  -0.926  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.649   1.280  -1.264  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.411   0.750  -0.681  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.897  -0.567  -1.035  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.625  -0.825  -0.186  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.418   0.175  -0.420  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.501   1.170   0.267  1.00  0.00           O  
HETATM   10  C9  UNL     1       1.393  -0.029  -1.515  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.378  -1.082  -1.141  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.157  -0.799   0.084  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.690  -1.186   1.334  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.421  -0.930   2.469  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.632  -0.280   2.351  1.00  0.00           C  
HETATM   16  O2  UNL     1       5.368  -0.023   3.498  1.00  0.00           O  
HETATM   17  C15 UNL     1       5.140   0.128   1.121  1.00  0.00           C  
HETATM   18  O3  UNL     1       6.357   0.769   1.114  1.00  0.00           O  
HETATM   19  C16 UNL     1       6.886   1.190  -0.133  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.368  -0.154   0.019  1.00  0.00           C  
HETATM   21  S1  UNL     1      -2.850  -1.983  -1.229  1.00  0.00           S  
HETATM   22  O4  UNL     1      -3.565  -2.089  -2.579  1.00  0.00           O  
HETATM   23  O5  UNL     1      -1.812  -3.154  -1.375  1.00  0.00           O  
HETATM   24  O6  UNL     1      -3.781  -2.479   0.042  1.00  0.00           O  
HETATM   25  H1  UNL     1      -4.599   0.934   2.459  1.00  0.00           H  
HETATM   26  H2  UNL     1      -3.771  -0.267   1.390  1.00  0.00           H  
HETATM   27  H3  UNL     1      -5.358  -0.603   2.073  1.00  0.00           H  
HETATM   28  H4  UNL     1      -5.716   1.862   0.695  1.00  0.00           H  
HETATM   29  H5  UNL     1      -6.502   0.316   0.443  1.00  0.00           H  
HETATM   30  H6  UNL     1      -5.002  -0.422  -1.216  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.785   1.159  -1.562  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.713   2.424  -1.142  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.558   1.204  -2.391  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.262   1.005   0.419  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.594   1.522  -1.092  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.380  -0.418  -2.092  1.00  0.00           H  
HETATM   37  H13 UNL     1      -0.876  -0.826   0.898  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.278  -1.873  -0.404  1.00  0.00           H  
HETATM   39  H15 UNL     1       0.804  -0.431  -2.384  1.00  0.00           H  
HETATM   40  H16 UNL     1       1.884   0.873  -1.880  1.00  0.00           H  
HETATM   41  H17 UNL     1       3.139  -1.199  -1.963  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.893  -2.076  -1.057  1.00  0.00           H  
HETATM   43  H19 UNL     1       1.716  -1.695   1.334  1.00  0.00           H  
HETATM   44  H20 UNL     1       2.997  -1.261   3.409  1.00  0.00           H  
HETATM   45  H21 UNL     1       5.003  -0.320   4.390  1.00  0.00           H  
HETATM   46  H22 UNL     1       6.335   2.101  -0.511  1.00  0.00           H  
HETATM   47  H23 UNL     1       7.922   1.538   0.067  1.00  0.00           H  
HETATM   48  H24 UNL     1       6.793   0.450  -0.936  1.00  0.00           H  
HETATM   49  H25 UNL     1       4.773   0.168  -0.954  1.00  0.00           H  
HETATM   50  H26 UNL     1      -3.857  -3.438   0.132  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   21   36
CONECT    7    8   37   38
CONECT    8    9    9   10
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   13   20
CONECT   13   14   43
CONECT   14   15   15   44
CONECT   15   16   17
CONECT   16   45
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   46   47   48
CONECT   20   49
CONECT   21   22   22   23   23
CONECT   21   24
CONECT   24   50
END

HMDB0038999
     RDKit          3D
6-Gingesulfonic acid
 50 50  0  0  0  0  0  0  0  0999 V2000
   -4.7154    0.2156    1.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4552    0.7783    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9562    0.6666   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    1.2801   -1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111    0.7502   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970   -0.5671   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -0.8250   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180    0.1753   -0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013    1.1700    0.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927   -0.0288   -1.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784   -1.0824   -1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565   -0.7994    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -1.1861    1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209   -0.9303    2.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6319   -0.2797    2.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3679   -0.0232    3.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404    0.1279    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3568    0.7687    1.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861    1.1903   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676   -0.1543    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -1.9829   -1.2295 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.5648   -2.0886   -2.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120   -3.1537   -1.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812   -2.4793    0.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5993    0.9336    2.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715   -0.2666    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.6025    2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7159    1.8622    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5021    0.3156    0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021   -0.4223   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7853    1.1593   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127    2.4241   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580    1.2037   -2.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619    1.0045    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943    1.5216   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797   -0.4181   -2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763   -0.8259    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779   -1.8731   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8037   -0.4311   -2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843    0.8728   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395   -1.1992   -1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -2.0762   -1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -1.6949    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969   -1.2610    3.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0033   -0.3196    4.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3354    2.1007   -0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9217    1.5376    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7932    0.4501   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733    0.1679   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8568   -3.4377    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  6 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 20 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 24 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-Gingesulfonate	Generator
6-Gingesulphonate	Generator
6-Gingesulphonic acid	Generator
1-(4-Hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulfonate	HMDB
1-(4-Hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulphonate	HMDB
1-(4-Hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulphonic acid	HMDB
6-Gingesulfonic acid	MeSH

Chemical Formula

C₁₇H₂₆O₆S

Average Molecular Weight

358.45

Monoisotopic Molecular Weight

358.145009254

IUPAC Name

1-(4-hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulfonic acid

Traditional Name

1-(4-hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulfonic acid

CAS Registry Number

145937-21-9

SMILES

CCCCCC(CC(=O)CCC1=CC(OC)=C(O)C=C1)S(O)(=O)=O

InChI Identifier

InChI=1S/C17H26O6S/c1-3-4-5-6-15(24(20,21)22)12-14(18)9-7-13-8-10-16(19)17(11-13)23-2/h8,10-11,15,19H,3-7,9,12H2,1-2H3,(H,20,21,22)

InChI Key

UGTSZVWDFDIWIG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Alkanesulfonic acid
Sulfonyl
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Ketone
Ether
Organooxygen compound
Organic oxygen compound
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

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	821.6 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	1.29	ALOGPS
logP	3.48	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-0.87	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	91.63 m³·mol⁻¹	ChemAxon
Polarizability	37.82 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
DarkChem	[M+H]+	185.904	31661259
DarkChem	[M-H]-	183.805	31661259
DeepCCS	[M+H]+	191.534	30932474
DeepCCS	[M-H]-	189.176	30932474
DeepCCS	[M-2H]-	222.063	30932474
DeepCCS	[M+Na]+	197.627	30932474
AllCCS	[M+H]+	187.9	32859911
AllCCS	[M+H-H2O]+	185.1	32859911
AllCCS	[M+NH4]+	190.5	32859911
AllCCS	[M+Na]+	191.2	32859911
AllCCS	[M-H]-	186.4	32859911
AllCCS	[M+Na-2H]-	187.4	32859911
AllCCS	[M+HCOO]-	188.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Gingesulfonic acid	CCCCCC(CC(=O)CCC1=CC(OC)=C(O)C=C1)S(O)(=O)=O	5301.0	Standard polar	33892256
6-Gingesulfonic acid	CCCCCC(CC(=O)CCC1=CC(OC)=C(O)C=C1)S(O)(=O)=O	2718.6	Standard non polar	33892256
6-Gingesulfonic acid	CCCCCC(CC(=O)CCC1=CC(OC)=C(O)C=C1)S(O)(=O)=O	2836.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Gingesulfonic acid,1TMS,isomer #1	CCCCCC(CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)S(=O)(=O)O	2897.4	Semi standard non polar	33892256
6-Gingesulfonic acid,1TMS,isomer #2	CCCCCC(CC(=O)CCC1=CC=C(O)C(OC)=C1)S(=O)(=O)O[Si](C)(C)C	2843.6	Semi standard non polar	33892256
6-Gingesulfonic acid,1TMS,isomer #3	CCCCCC(CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)S(=O)(=O)O	3003.2	Semi standard non polar	33892256
6-Gingesulfonic acid,1TMS,isomer #4	CCCCCC(C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)S(=O)(=O)O	2992.8	Semi standard non polar	33892256
6-Gingesulfonic acid,2TMS,isomer #1	CCCCCC(CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)S(=O)(=O)O[Si](C)(C)C	2866.8	Semi standard non polar	33892256
6-Gingesulfonic acid,2TMS,isomer #1	CCCCCC(CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)S(=O)(=O)O[Si](C)(C)C	2981.6	Standard non polar	33892256
6-Gingesulfonic acid,2TMS,isomer #2	CCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)S(=O)(=O)O	2999.5	Semi standard non polar	33892256
6-Gingesulfonic acid,2TMS,isomer #2	CCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)S(=O)(=O)O	3037.9	Standard non polar	33892256
6-Gingesulfonic acid,2TMS,isomer #3	CCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)S(=O)(=O)O	2981.9	Semi standard non polar	33892256
6-Gingesulfonic acid,2TMS,isomer #3	CCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)S(=O)(=O)O	3037.7	Standard non polar	33892256
6-Gingesulfonic acid,2TMS,isomer #4	CCCCCC(CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C	3002.1	Semi standard non polar	33892256
6-Gingesulfonic acid,2TMS,isomer #4	CCCCCC(CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C	2999.3	Standard non polar	33892256
6-Gingesulfonic acid,2TMS,isomer #5	CCCCCC(C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C	2986.8	Semi standard non polar	33892256
6-Gingesulfonic acid,2TMS,isomer #5	CCCCCC(C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C	3024.1	Standard non polar	33892256
6-Gingesulfonic acid,3TMS,isomer #1	CCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C	3022.1	Semi standard non polar	33892256
6-Gingesulfonic acid,3TMS,isomer #1	CCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C	3099.2	Standard non polar	33892256
6-Gingesulfonic acid,3TMS,isomer #2	CCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C	3018.3	Semi standard non polar	33892256
6-Gingesulfonic acid,3TMS,isomer #2	CCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C	3111.8	Standard non polar	33892256
6-Gingesulfonic acid,1TBDMS,isomer #1	CCCCCC(CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)S(=O)(=O)O	3157.5	Semi standard non polar	33892256
6-Gingesulfonic acid,1TBDMS,isomer #2	CCCCCC(CC(=O)CCC1=CC=C(O)C(OC)=C1)S(=O)(=O)O[Si](C)(C)C(C)(C)C	3097.3	Semi standard non polar	33892256
6-Gingesulfonic acid,1TBDMS,isomer #3	CCCCCC(CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O	3266.2	Semi standard non polar	33892256
6-Gingesulfonic acid,1TBDMS,isomer #4	CCCCCC(C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O	3273.0	Semi standard non polar	33892256
6-Gingesulfonic acid,2TBDMS,isomer #1	CCCCCC(CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)S(=O)(=O)O[Si](C)(C)C(C)(C)C	3356.2	Semi standard non polar	33892256
6-Gingesulfonic acid,2TBDMS,isomer #1	CCCCCC(CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)S(=O)(=O)O[Si](C)(C)C(C)(C)C	3489.7	Standard non polar	33892256
6-Gingesulfonic acid,2TBDMS,isomer #2	CCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O	3491.7	Semi standard non polar	33892256
6-Gingesulfonic acid,2TBDMS,isomer #2	CCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O	3540.7	Standard non polar	33892256
6-Gingesulfonic acid,2TBDMS,isomer #3	CCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O	3486.3	Semi standard non polar	33892256
6-Gingesulfonic acid,2TBDMS,isomer #3	CCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O	3549.0	Standard non polar	33892256
6-Gingesulfonic acid,2TBDMS,isomer #4	CCCCCC(CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C	3465.5	Semi standard non polar	33892256
6-Gingesulfonic acid,2TBDMS,isomer #4	CCCCCC(CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C	3508.7	Standard non polar	33892256
6-Gingesulfonic acid,2TBDMS,isomer #5	CCCCCC(C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C	3454.4	Semi standard non polar	33892256
6-Gingesulfonic acid,2TBDMS,isomer #5	CCCCCC(C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C	3535.6	Standard non polar	33892256
6-Gingesulfonic acid,3TBDMS,isomer #1	CCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C	3709.4	Semi standard non polar	33892256
6-Gingesulfonic acid,3TBDMS,isomer #1	CCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C	3825.8	Standard non polar	33892256
6-Gingesulfonic acid,3TBDMS,isomer #2	CCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C	3691.2	Semi standard non polar	33892256
6-Gingesulfonic acid,3TBDMS,isomer #2	CCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C	3848.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Gingesulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-7931000000-1dc4f1904dcf591311ce	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Gingesulfonic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0ul0-9384200000-dc534250acd4cbecb648	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Gingesulfonic acid 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 - 6-Gingesulfonic acid 10V, Positive-QTOF	splash10-0a4i-0119000000-96e9101232a94c822699	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Gingesulfonic acid 20V, Positive-QTOF	splash10-0550-2932000000-ac74e62a1d116f9b20b7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Gingesulfonic acid 40V, Positive-QTOF	splash10-052n-8920000000-398f7196327f6a94183c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Gingesulfonic acid 10V, Negative-QTOF	splash10-0a4i-0119000000-568e7c972c0e733670da	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Gingesulfonic acid 20V, Negative-QTOF	splash10-055f-3923000000-688ad5925ef7367b75df	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Gingesulfonic acid 40V, Negative-QTOF	splash10-005c-3900000000-3ca4c3aea0c6162b3b6d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Gingesulfonic acid 10V, Negative-QTOF	splash10-0a4i-0209000000-68e52caf52abb2389026	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Gingesulfonic acid 20V, Negative-QTOF	splash10-001i-9111000000-1031b3b1ed3b759f2ab4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Gingesulfonic acid 40V, Negative-QTOF	splash10-001i-9410000000-c72ec7ccc2723b2caa0f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Gingesulfonic acid 10V, Positive-QTOF	splash10-0a4i-0669000000-1d58f1386dc9e72f3a52	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Gingesulfonic acid 20V, Positive-QTOF	splash10-08i9-2951000000-104bbed190e7879cf99a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Gingesulfonic acid 40V, Positive-QTOF	splash10-0fe0-2910000000-2e97e5cbc7d643533d34	2021-09-23	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

FDB018490

KNApSAcK ID

C00036619

Chemspider ID

112684

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

126890

PDB ID

Not Available

ChEBI ID

175607

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1873381

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 6-Gingesulfonic acid (HMDB0038999)

MOL for HMDB0038999 (6-Gingesulfonic acid)

3D MOL for HMDB0038999 (6-Gingesulfonic acid)

3D SDF for HMDB0038999 (6-Gingesulfonic acid)

3D-SDF for HMDB0038999 (6-Gingesulfonic acid)

PDB for HMDB0038999 (6-Gingesulfonic acid)

3D PDB for HMDB0038999 (6-Gingesulfonic acid)

SMILES for HMDB0038999 (6-Gingesulfonic acid)

INCHI for HMDB0038999 (6-Gingesulfonic acid)

Structure for HMDB0038999 (6-Gingesulfonic acid)

3D Structure for HMDB0038999 (6-Gingesulfonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra