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Showing metabocard for 1-Heptanesulfonic acid (HMDB0243886)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:06:19 UTC
Update Date2021-09-26 22:51:14 UTC
HMDB IDHMDB0243886
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Heptanesulfonic acid
Description1-Heptanesulfonic acid, also known as 1-heptanesulphonate, belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). Based on a literature review a significant number of articles have been published on 1-Heptanesulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-heptanesulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Heptanesulfonic acid 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0243886 (1-Heptanesulfonic acid)


  Mrv1652309102123062D          

 11 10  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.8414    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
  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
M  END
Download

3D MOL for HMDB0243886 (1-Heptanesulfonic acid)

HMDB0243886
     RDKit          3D
1-Heptanesulfonic acid
 27 26  0  0  0  0  0  0  0  0999 V2000
   -3.0816    1.2422    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182   -0.1187   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0679   -1.0312    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386   -0.4451   -0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220   -1.4340    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172   -1.0289   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541    0.2584    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    0.8356   -0.0547 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.9269    0.9282   -1.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759   -0.1736    0.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    2.2889    0.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824    1.7395    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523    1.8943   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388    1.1751    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304   -0.5816    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3715   -0.0102   -1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813   -2.0070   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372   -1.2216    1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768    0.4727    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -0.1864   -1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371   -1.5855    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368   -2.4245   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856   -1.8664   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241   -0.9544   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316    0.1630    1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450    1.0309   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943    3.0401    0.2239 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  2  0
  8 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
 11 27  1  0
M  END
Download

3D SDF for HMDB0243886 (1-Heptanesulfonic acid)


  Mrv1652309102123062D          

 11 10  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.8414    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
  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
M  END
> <DATABASE_ID>
HMDB0243886

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H16O3S/c1-2-3-4-5-6-7-11(8,9)10/h2-7H2,1H3,(H,8,9,10)

> <INCHI_KEY>
AKRQHOWXVSDJEF-UHFFFAOYSA-N

> <FORMULA>
C7H16O3S

> <MOLECULAR_WEIGHT>
180.26

> <EXACT_MASS>
180.082015549

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.669992443805196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
heptane-1-sulfonic acid

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
1.8494206583333332

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5145956239769758

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
44.3319

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptane-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0243886 (1-Heptanesulfonic acid)

HMDB0243886
     RDKit          3D
1-Heptanesulfonic acid
 27 26  0  0  0  0  0  0  0  0999 V2000
   -3.0816    1.2422    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182   -0.1187   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0679   -1.0312    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386   -0.4451   -0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220   -1.4340    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172   -1.0289   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541    0.2584    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    0.8356   -0.0547 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.9269    0.9282   -1.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759   -0.1736    0.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    2.2889    0.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824    1.7395    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523    1.8943   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388    1.1751    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304   -0.5816    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3715   -0.0102   -1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813   -2.0070   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372   -1.2216    1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768    0.4727    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -0.1864   -1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371   -1.5855    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368   -2.4245   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856   -1.8664   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241   -0.9544   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316    0.1630    1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450    1.0309   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943    3.0401    0.2239 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  2  0
  8 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
 11 27  1  0
M  END
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PDB for HMDB0243886 (1-Heptanesulfonic acid)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       8.978   2.104   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0      10.312   2.874   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.748   0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       8.208   3.437   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0243886 (1-Heptanesulfonic acid)

COMPND    HMDB0243886
HETATM    1  C1  UNL     1      -3.082   1.242   0.472  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.218  -0.119  -0.171  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.068  -1.031   0.159  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.739  -0.445  -0.319  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.322  -1.434   0.063  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.717  -1.029  -0.331  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.054   0.258   0.335  1.00  0.00           C  
HETATM    8  S1  UNL     1       3.684   0.836  -0.055  1.00  0.00           S  
HETATM    9  O1  UNL     1       3.927   0.928  -1.508  1.00  0.00           O  
HETATM   10  O2  UNL     1       4.676  -0.174   0.506  1.00  0.00           O  
HETATM   11  O3  UNL     1       4.009   2.289   0.723  1.00  0.00           O  
HETATM   12  H1  UNL     1      -4.082   1.740   0.319  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.352   1.894  -0.045  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.939   1.175   1.557  1.00  0.00           H  
HETATM   15  H4  UNL     1      -4.130  -0.582   0.251  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.372  -0.010  -1.245  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.281  -2.007  -0.325  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.037  -1.222   1.248  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.577   0.473   0.320  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.766  -0.186  -1.376  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.237  -1.585   1.173  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.037  -2.425  -0.377  1.00  0.00           H  
HETATM   23  H12 UNL     1       2.386  -1.866  -0.070  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.724  -0.954  -1.444  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.932   0.163   1.415  1.00  0.00           H  
HETATM   26  H15 UNL     1       1.345   1.031  -0.036  1.00  0.00           H  
HETATM   27  H16 UNL     1       3.594   3.040   0.224  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9    9   10   10
CONECT    8   11
CONECT   11   27
END
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SMILES for HMDB0243886 (1-Heptanesulfonic acid)

CCCCCCCS(O)(=O)=O
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INCHI for HMDB0243886 (1-Heptanesulfonic acid)

InChI=1S/C7H16O3S/c1-2-3-4-5-6-7-11(8,9)10/h2-7H2,1H3,(H,8,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-HeptanesulfonateGenerator
1-HeptanesulphonateGenerator
1-Heptanesulphonic acidGenerator
Sodium 1-heptanesulfonateHMDB
Chemical FormulaC7H16O3S
Average Molecular Weight180.26
Monoisotopic Molecular Weight180.082015549
IUPAC Nameheptane-1-sulfonic acid
Traditional Nameheptane-1-sulfonic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCS(O)(=O)=O
InChI Identifier
InChI=1S/C7H16O3S/c1-2-3-4-5-6-7-11(8,9)10/h2-7H2,1H3,(H,8,9,10)
InChI KeyAKRQHOWXVSDJEF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfonic acids and derivatives
Sub ClassOrganosulfonic acids and derivatives
Direct ParentOrganosulfonic acids
Alternative Parents
Substituents
  • Alkanesulfonic acid
  • Sulfonyl
  • Organosulfonic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.65ALOGPS
logP1.85ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)-0.51ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity44.33 m³·mol⁻¹ChemAxon
Polarizability19.67 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+145.15530932474
DeepCCS[M-H]-141.93130932474
DeepCCS[M-2H]-178.93830932474
DeepCCS[M+Na]+153.96130932474
AllCCS[M+H]+141.932859911
AllCCS[M+H-H2O]+138.132859911
AllCCS[M+NH4]+145.532859911
AllCCS[M+Na]+146.532859911
AllCCS[M-H]-140.432859911
AllCCS[M+Na-2H]-142.332859911
AllCCS[M+HCOO]-144.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202212.2461 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.98 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2056.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid366.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid141.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid220.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid343.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid454.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid524.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)219.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1085.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid362.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1169.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid335.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid305.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate422.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA365.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water49.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Heptanesulfonic acidCCCCCCCS(O)(=O)=O2399.2Standard polar33892256
1-Heptanesulfonic acidCCCCCCCS(O)(=O)=O1282.4Standard non polar33892256
1-Heptanesulfonic acidCCCCCCCS(O)(=O)=O1505.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Heptanesulfonic acid,1TMS,isomer #1CCCCCCCS(=O)(=O)O[Si](C)(C)C1570.3Semi standard non polar33892256
1-Heptanesulfonic acid,1TMS,isomer #1CCCCCCCS(=O)(=O)O[Si](C)(C)C1518.6Standard non polar33892256
1-Heptanesulfonic acid,1TMS,isomer #1CCCCCCCS(=O)(=O)O[Si](C)(C)C1987.9Standard polar33892256
1-Heptanesulfonic acid,1TBDMS,isomer #1CCCCCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C1801.8Semi standard non polar33892256
1-Heptanesulfonic acid,1TBDMS,isomer #1CCCCCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C1792.7Standard non polar33892256
1-Heptanesulfonic acid,1TBDMS,isomer #1CCCCCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C2088.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Heptanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-05c6-9100000000-57cb540ad5e7709f62a22021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Heptanesulfonic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Heptanesulfonic acid 10V, Positive-QTOFsplash10-01q9-5900000000-ac494c2eff036d9ca5bc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Heptanesulfonic acid 20V, Positive-QTOFsplash10-0a4l-9000000000-0e1ed88ffc7793ae637a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Heptanesulfonic acid 40V, Positive-QTOFsplash10-0ar3-9000000000-38509a2cbd0407414a152021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Heptanesulfonic acid 10V, Negative-QTOFsplash10-004i-0900000000-9a28ed4e442a69464f932021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Heptanesulfonic acid 20V, Negative-QTOFsplash10-004i-0900000000-9a28ed4e442a69464f932021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Heptanesulfonic acid 40V, Negative-QTOFsplash10-001i-9000000000-a6fb8cd4d3dc149be3092021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID81083
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound89829
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]