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Showing metabocard for (-)-Mintlactone (HMDB0302763)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 20:30:08 UTC
Update Date2021-09-23 20:30:09 UTC
HMDB IDHMDB0302763
Secondary Accession NumbersNone
Metabolite Identification
Common Name(-)-Mintlactone
Description(-)-mintlactone is a member of the class of compounds known as benzenesulfonyl compounds. Benzenesulfonyl compounds are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group (-)-mintlactone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (-)-mintlactone can be found in peppermint, which makes (-)-mintlactone a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302763 ((-)-Mintlactone)


  Mrv0541 02241221282D          

 21 22  0  0  0  0            999 V2000
   -0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 21  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302763 ((-)-Mintlactone)

HMDB0302763
     RDKit          3D
(-)-Mintlactone
 31 32  0  0  0  0  0  0  0  0999 V2000
   -4.6377   -1.6237   -2.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7332   -0.8237   -2.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702   -0.6396   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    0.3003   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462    0.5439    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871    1.7238    0.7798 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.3341    2.3565    2.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    2.7626   -0.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927    1.0584    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982    0.5887    1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2636    0.0444    1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406   -0.0337    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1131   -0.5825    0.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    0.4287   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818    0.3359   -2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252   -0.1546   -2.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967    0.9630   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9950   -0.1769    1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976   -1.0940    1.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212   -1.3594    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6171   -2.3059    0.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659   -0.2384   -2.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372    0.8317   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    0.6421    2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101   -0.3235    2.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6116   -0.9199    0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737    0.6864   -3.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    1.3215   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597   -0.0237    2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570   -1.6653    2.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1554   -2.6232   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
  5 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20  3  1  0
 17  9  1  0
  2 22  1  0
  4 23  1  0
 10 24  1  0
 11 25  1  0
 13 26  1  0
 15 27  1  0
 17 28  1  0
 18 29  1  0
 19 30  1  0
 21 31  1  0
M  END
Download

3D SDF for HMDB0302763 ((-)-Mintlactone)


  Mrv0541 02241221282D          

 21 22  0  0  0  0            999 V2000
   -0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302763

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(C=O)C=C(C=C1)S(=O)(=O)C1=CC(C=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10O6S/c15-7-9-5-11(1-3-13(9)17)21(19,20)12-2-4-14(18)10(6-12)8-16/h1-8,17-18H

> <INCHI_KEY>
NRBDZRMCFXNSFF-UHFFFAOYSA-N

> <FORMULA>
C14H10O6S

> <MOLECULAR_WEIGHT>
306.291

> <EXACT_MASS>
306.019808742

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
28.221364297424742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3-formyl-4-hydroxybenzenesulfonyl)-2-hydroxybenzaldehyde

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
3.0459545059999997

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.5608687857700625

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.953023778901354

> <JCHEM_PKA_STRONGEST_BASIC>
-6.995611266987626

> <JCHEM_POLAR_SURFACE_AREA>
108.74

> <JCHEM_REFRACTIVITY>
76.72000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(3-formyl-4-hydroxybenzenesulfonyl)-2-hydroxybenzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302763 ((-)-Mintlactone)

HMDB0302763
     RDKit          3D
(-)-Mintlactone
 31 32  0  0  0  0  0  0  0  0999 V2000
   -4.6377   -1.6237   -2.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7332   -0.8237   -2.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702   -0.6396   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    0.3003   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462    0.5439    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871    1.7238    0.7798 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.3341    2.3565    2.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    2.7626   -0.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927    1.0584    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982    0.5887    1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2636    0.0444    1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406   -0.0337    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1131   -0.5825    0.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    0.4287   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818    0.3359   -2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252   -0.1546   -2.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967    0.9630   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9950   -0.1769    1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976   -1.0940    1.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212   -1.3594    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6171   -2.3059    0.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659   -0.2384   -2.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372    0.8317   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    0.6421    2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101   -0.3235    2.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6116   -0.9199    0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737    0.6864   -3.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    1.3215   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597   -0.0237    2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570   -1.6653    2.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1554   -2.6232   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
  5 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20  3  1  0
 17  9  1  0
  2 22  1  0
  4 23  1  0
 10 24  1  0
 11 25  1  0
 13 26  1  0
 15 27  1  0
 17 28  1  0
 18 29  1  0
 19 30  1  0
 21 31  1  0
M  END
Download

PDB for HMDB0302763 ((-)-Mintlactone)

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  C   UNK     0      -0.413  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.413  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.746  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.080  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.080  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.746  -0.770   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      -1.746   0.770   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0      -0.206   0.770   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.746   2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.286   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.596  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.366   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.596   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.056   2.104   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.906   0.770   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.366  -1.897   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.906  -1.897   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.414  -3.850   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.747  -3.080   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.746  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13                                                            
CONECT   17   12   18                                                       
CONECT   18   17                                                            
CONECT   19    4   20                                                       
CONECT   20   19                                                            
CONECT   21    3                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END
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3D PDB for HMDB0302763 ((-)-Mintlactone)

COMPND    HMDB0302763
HETATM    1  O1  UNL     1      -4.638  -1.624  -2.273  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.733  -0.824  -2.024  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.170  -0.640  -0.706  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.143   0.300  -0.538  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.546   0.544   0.679  1.00  0.00           C  
HETATM    6  S1  UNL     1      -0.287   1.724   0.780  1.00  0.00           S  
HETATM    7  O2  UNL     1      -0.334   2.357   2.131  1.00  0.00           O  
HETATM    8  O3  UNL     1      -0.533   2.763  -0.293  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.293   1.058   0.515  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.998   0.589   1.611  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.264   0.044   1.478  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.841  -0.034   0.221  1.00  0.00           C  
HETATM   13  O4  UNL     1       5.113  -0.582   0.098  1.00  0.00           O  
HETATM   14  C9  UNL     1       3.150   0.429  -0.870  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.782   0.336  -2.194  1.00  0.00           C  
HETATM   16  O5  UNL     1       4.925  -0.155  -2.324  1.00  0.00           O  
HETATM   17  C11 UNL     1       1.897   0.963  -0.705  1.00  0.00           C  
HETATM   18  C12 UNL     1      -1.995  -0.177   1.755  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.998  -1.094   1.591  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.621  -1.359   0.359  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.617  -2.306   0.328  1.00  0.00           O  
HETATM   22  H1  UNL     1      -3.366  -0.238  -2.887  1.00  0.00           H  
HETATM   23  H2  UNL     1      -1.837   0.832  -1.422  1.00  0.00           H  
HETATM   24  H3  UNL     1       1.562   0.642   2.601  1.00  0.00           H  
HETATM   25  H4  UNL     1       3.810  -0.324   2.356  1.00  0.00           H  
HETATM   26  H5  UNL     1       5.612  -0.920   0.911  1.00  0.00           H  
HETATM   27  H6  UNL     1       3.274   0.686  -3.069  1.00  0.00           H  
HETATM   28  H7  UNL     1       1.371   1.321  -1.581  1.00  0.00           H  
HETATM   29  H8  UNL     1      -1.560  -0.024   2.733  1.00  0.00           H  
HETATM   30  H9  UNL     1      -3.357  -1.665   2.431  1.00  0.00           H  
HETATM   31  H10 UNL     1      -5.155  -2.623  -0.409  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   22
CONECT    3    4    4   20
CONECT    4    5   23
CONECT    5    6   18   18
CONECT    6    7    7    8    8
CONECT    6    9
CONECT    9   10   10   17
CONECT   10   11   24
CONECT   11   12   12   25
CONECT   12   13   14
CONECT   13   26
CONECT   14   15   17   17
CONECT   15   16   16   27
CONECT   17   28
CONECT   18   19   29
CONECT   19   20   20   30
CONECT   20   21
CONECT   21   31
END
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SMILES for HMDB0302763 ((-)-Mintlactone)

OC1=C(C=O)C=C(C=C1)S(=O)(=O)C1=CC(C=O)=C(O)C=C1
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INCHI for HMDB0302763 ((-)-Mintlactone)

InChI=1S/C14H10O6S/c15-7-9-5-11(1-3-13(9)17)21(19,20)12-2-4-14(18)10(6-12)8-16/h1-8,17-18H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,3'-Sulphonylbis(6-hydroxybenzaldehyde)Generator
Chemical FormulaC14H10O6S
Average Molecular Weight306.291
Monoisotopic Molecular Weight306.019808742
IUPAC Name5-(3-formyl-4-hydroxybenzenesulfonyl)-2-hydroxybenzaldehyde
Traditional Name5-(3-formyl-4-hydroxybenzenesulfonyl)-2-hydroxybenzaldehyde
CAS Registry NumberNot Available
SMILES
OC1=C(C=O)C=C(C=C1)S(=O)(=O)C1=CC(C=O)=C(O)C=C1
InChI Identifier
InChI=1S/C14H10O6S/c15-7-9-5-11(1-3-13(9)17)21(19,20)12-2-4-14(18)10(6-12)8-16/h1-8,17-18H
InChI KeyNRBDZRMCFXNSFF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonyl compounds
Direct ParentBenzenesulfonyl compounds
Alternative Parents
Substituents
  • Benzenesulfonyl group
  • Hydroxybenzaldehyde
  • Benzaldehyde
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Aryl-aldehyde
  • Vinylogous acid
  • Sulfonyl
  • Sulfone
  • Aldehyde
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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
logP2.03ALOGPS
logP3.05ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)5.95ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area108.74 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity76.72 m³·mol⁻¹ChemAxon
Polarizability28.22 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+166.61832859911
AllCCS[M+H-H2O]+163.28832859911
AllCCS[M+Na]+170.58932859911
AllCCS[M+NH4]+169.70332859911
AllCCS[M-H]-162.51532859911
AllCCS[M+Na-2H]-162.02632859911
AllCCS[M+HCOO]-161.60432859911
DeepCCS[M+H]+173.92330932474
DeepCCS[M-H]-171.56530932474
DeepCCS[M-2H]-205.56830932474
DeepCCS[M+Na]+180.92230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Mintlactone 10V, Positive-QTOFsplash10-0a4i-0019000000-f3f212020c8ab5e52dc92016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Mintlactone 20V, Positive-QTOFsplash10-0a4i-1269000000-dd1d9c14d9cab444f83f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Mintlactone 40V, Positive-QTOFsplash10-05i0-7930000000-650a48a4be5aba55d0402016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Mintlactone 10V, Negative-QTOFsplash10-0a4i-0009000000-e77d1d506d0ba77412db2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Mintlactone 20V, Negative-QTOFsplash10-0a4i-0319000000-3f7594a4a832cc4531fd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Mintlactone 40V, Negative-QTOFsplash10-0j59-5910000000-9bcf5eabf58b31f9b4b82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Mintlactone 10V, Positive-QTOFsplash10-0a4i-0009000000-c2167a1a5909454864872021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Mintlactone 20V, Positive-QTOFsplash10-0a4i-0579000000-cc1770b3e3c9a93faf012021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Mintlactone 40V, Positive-QTOFsplash10-0a4i-1930000000-42cf9f03f5113502f7962021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Mintlactone 10V, Negative-QTOFsplash10-0a4i-0009000000-16c3645ea86ec12e319a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Mintlactone 20V, Negative-QTOFsplash10-0a6r-0379000000-5d657cd97e8c5d0864842021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Mintlactone 40V, Negative-QTOFsplash10-0002-1290000000-12e9e6e70d73185fc7342021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB006133
KNApSAcK IDNot Available
Chemspider ID205977
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound236032
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 ReferencesNot Available