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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 04:04:37 UTC

Update Date

2021-09-26 23:00:31 UTC

HMDB ID

HMDB0249561

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Calmagite

Description

Calmagite belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. Based on a literature review a significant number of articles have been published on Calmagite. This compound has been identified in human blood as reported by (PMID: 31557052 ). Calmagite is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Calmagite 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

HMDB0249561
     RDKit          3D
Calmagite
 39 41  0  0  0  0  0  0  0  0999 V2000
   -5.6588   -1.7364   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8039   -0.7371   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736    0.3572    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5762    1.2554    1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    1.0476    1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395    1.9826    1.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271   -0.0379    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173   -0.2064    0.6229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686   -0.1502   -0.3873 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281   -0.3366   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   -1.6022    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931   -2.6715    0.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223   -1.7822    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944   -0.7235    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2949   -0.9459    0.4221 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.0963   -0.6421   -0.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018   -0.1211    1.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5807   -2.5511    0.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    0.5478   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436    1.5970   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    2.8641   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442    3.0460   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633    1.9945   -0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052    0.7271   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527   -0.9292   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074   -1.8111   -1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6676   -2.7114   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6921   -1.3397   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4497    0.4446    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0610    2.1057    1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319    1.9220    1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070   -2.4887    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -2.7842    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094   -3.1807    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056    1.4559   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484    3.7131   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889    4.0270   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085    2.1764   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652   -1.7750   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  7 25  2  0
 25  2  1  0
 24 10  1  0
 24 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  6 31  1  0
 12 32  1  0
 13 33  1  0
 18 34  1  0
 20 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
 25 39  1  0
M  END

  Mrv1652309112106042D          

 25 27  0  0  0  0            999 V2000
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   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
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9  4  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 11 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249561

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(N=NC2=C(O)C=C(C3=CC=CC=C23)S(O)(=O)=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N2O5S/c1-10-6-7-14(20)13(8-10)18-19-17-12-5-3-2-4-11(12)16(9-15(17)21)25(22,23)24/h2-9,20-21H,1H3,(H,22,23,24)

> <INCHI_KEY>
VBRNLOQCBCPPHL-UHFFFAOYSA-N

> <FORMULA>
C17H14N2O5S

> <MOLECULAR_WEIGHT>
358.37

> <EXACT_MASS>
358.062342733

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
35.651969669739046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-4-[2-(2-hydroxy-5-methylphenyl)diazen-1-yl]naphthalene-1-sulfonic acid

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
2.406392397413557

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.038096413525002

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.454957486255272

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2519568810642263

> <JCHEM_POLAR_SURFACE_AREA>
119.55000000000001

> <JCHEM_REFRACTIVITY>
96.4527

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calmagite

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249561
     RDKit          3D
Calmagite
 39 41  0  0  0  0  0  0  0  0999 V2000
   -5.6588   -1.7364   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8039   -0.7371   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736    0.3572    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5762    1.2554    1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    1.0476    1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395    1.9826    1.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271   -0.0379    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173   -0.2064    0.6229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686   -0.1502   -0.3873 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281   -0.3366   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   -1.6022    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931   -2.6715    0.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223   -1.7822    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944   -0.7235    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2949   -0.9459    0.4221 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.0963   -0.6421   -0.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018   -0.1211    1.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5807   -2.5511    0.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    0.5478   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436    1.5970   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    2.8641   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442    3.0460   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633    1.9945   -0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052    0.7271   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527   -0.9292   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074   -1.8111   -1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6676   -2.7114   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6921   -1.3397   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4497    0.4446    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0610    2.1057    1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319    1.9220    1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070   -2.4887    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -2.7842    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094   -3.1807    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056    1.4559   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484    3.7131   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889    4.0270   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085    2.1764   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652   -1.7750   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  7 25  2  0
 25  2  1  0
 24 10  1  0
 24 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  6 31  1  0
 12 32  1  0
 13 33  1  0
 18 34  1  0
 20 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
 25 39  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 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0       2.667   1.540   0.000  0.00  0.00           S+0
HETATM   22  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.207   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.127   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   11                                                  
CONECT   21   14   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   12                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0249561
HETATM    1  C1  UNL     1      -5.659  -1.736  -0.842  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.804  -0.737  -0.120  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.374   0.357   0.499  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.576   1.255   1.152  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.217   1.048   1.177  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.439   1.983   1.851  1.00  0.00           O  
HETATM    7  C6  UNL     1      -2.627  -0.038   0.567  1.00  0.00           C  
HETATM    8  N1  UNL     1      -1.217  -0.206   0.623  1.00  0.00           N  
HETATM    9  N2  UNL     1      -0.469  -0.150  -0.387  1.00  0.00           N  
HETATM   10  C7  UNL     1       0.928  -0.337  -0.193  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.366  -1.602   0.144  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.493  -2.671   0.293  1.00  0.00           O  
HETATM   13  C9  UNL     1       2.722  -1.782   0.333  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.594  -0.724   0.186  1.00  0.00           C  
HETATM   15  S1  UNL     1       5.295  -0.946   0.422  1.00  0.00           S  
HETATM   16  O3  UNL     1       6.096  -0.642  -0.810  1.00  0.00           O  
HETATM   17  O4  UNL     1       5.802  -0.121   1.596  1.00  0.00           O  
HETATM   18  O5  UNL     1       5.581  -2.551   0.819  1.00  0.00           O  
HETATM   19  C11 UNL     1       3.160   0.548  -0.151  1.00  0.00           C  
HETATM   20  C12 UNL     1       4.044   1.597  -0.294  1.00  0.00           C  
HETATM   21  C13 UNL     1       3.616   2.864  -0.630  1.00  0.00           C  
HETATM   22  C14 UNL     1       2.244   3.046  -0.821  1.00  0.00           C  
HETATM   23  C15 UNL     1       1.363   1.995  -0.677  1.00  0.00           C  
HETATM   24  C16 UNL     1       1.805   0.727  -0.340  1.00  0.00           C  
HETATM   25  C17 UNL     1      -3.453  -0.929  -0.085  1.00  0.00           C  
HETATM   26  H1  UNL     1      -5.307  -1.811  -1.893  1.00  0.00           H  
HETATM   27  H2  UNL     1      -5.668  -2.711  -0.321  1.00  0.00           H  
HETATM   28  H3  UNL     1      -6.692  -1.340  -0.883  1.00  0.00           H  
HETATM   29  H4  UNL     1      -6.450   0.445   0.430  1.00  0.00           H  
HETATM   30  H5  UNL     1      -5.061   2.106   1.627  1.00  0.00           H  
HETATM   31  H6  UNL     1      -1.432   1.922   1.929  1.00  0.00           H  
HETATM   32  H7  UNL     1      -0.507  -2.489   0.142  1.00  0.00           H  
HETATM   33  H8  UNL     1       3.047  -2.784   0.596  1.00  0.00           H  
HETATM   34  H9  UNL     1       5.209  -3.181   0.155  1.00  0.00           H  
HETATM   35  H10 UNL     1       5.106   1.456  -0.146  1.00  0.00           H  
HETATM   36  H11 UNL     1       4.248   3.713  -0.755  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.889   4.027  -1.083  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.308   2.176  -0.833  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.965  -1.775  -0.558  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3   25
CONECT    3    4   29
CONECT    4    5    5   30
CONECT    5    6    7
CONECT    6   31
CONECT    7    8   25   25
CONECT    8    9    9
CONECT    9   10
CONECT   10   11   11   24
CONECT   11   12   13
CONECT   12   32
CONECT   13   14   14   33
CONECT   14   15   19
CONECT   15   16   16   17   17
CONECT   15   18
CONECT   18   34
CONECT   19   20   20   24
CONECT   20   21   35
CONECT   21   22   22   36
CONECT   22   23   37
CONECT   23   24   24   38
CONECT   25   39
END

HMDB0249561
     RDKit          3D
Calmagite
 39 41  0  0  0  0  0  0  0  0999 V2000
   -5.6588   -1.7364   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8039   -0.7371   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736    0.3572    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5762    1.2554    1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    1.0476    1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395    1.9826    1.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271   -0.0379    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173   -0.2064    0.6229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686   -0.1502   -0.3873 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281   -0.3366   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   -1.6022    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931   -2.6715    0.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223   -1.7822    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944   -0.7235    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2949   -0.9459    0.4221 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.0963   -0.6421   -0.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018   -0.1211    1.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5807   -2.5511    0.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    0.5478   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436    1.5970   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    2.8641   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442    3.0460   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633    1.9945   -0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052    0.7271   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527   -0.9292   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074   -1.8111   -1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6676   -2.7114   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6921   -1.3397   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4497    0.4446    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0610    2.1057    1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319    1.9220    1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070   -2.4887    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -2.7842    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094   -3.1807    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056    1.4559   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484    3.7131   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889    4.0270   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085    2.1764   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652   -1.7750   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  7 25  2  0
 25  2  1  0
 24 10  1  0
 24 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  6 31  1  0
 12 32  1  0
 13 33  1  0
 18 34  1  0
 20 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
 25 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₁₄N₂O₅S

Average Molecular Weight

358.37

Monoisotopic Molecular Weight

358.062342733

IUPAC Name

3-hydroxy-4-[2-(2-hydroxy-5-methylphenyl)diazen-1-yl]naphthalene-1-sulfonic acid

Traditional Name

calmagite

CAS Registry Number

Not Available

SMILES

CC1=CC(N=NC2=C(O)C=C(C3=CC=CC=C23)S(O)(=O)=O)=C(O)C=C1

InChI Identifier

InChI=1S/C17H14N2O5S/c1-10-6-7-14(20)13(8-10)18-19-17-12-5-3-2-4-11(12)16(9-15(17)21)25(22,23)24/h2-9,20-21H,1H3,(H,22,23,24)

InChI Key

VBRNLOQCBCPPHL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalene sulfonic acids and derivatives

Direct Parent

1-naphthalene sulfonates

Alternative Parents

Substituents

1-naphthalene sulfonate
1-naphthalene sulfonic acid or derivatives
2-naphthol
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
P-cresol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Toluene
Monocyclic benzene moiety
Organic sulfonic acid or derivatives
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Azo compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	1.68	ALOGPS
logP	2.41	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	119.55 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	96.45 m³·mol⁻¹	ChemAxon
Polarizability	35.65 Å³	ChemAxon
Number of Rings	3	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
DeepCCS	[M-2H]-	212.661	30932474
DeepCCS	[M+Na]+	188.321	30932474
AllCCS	[M+H]+	180.9	32859911
AllCCS	[M+H-H2O]+	177.8	32859911
AllCCS	[M+NH4]+	183.7	32859911
AllCCS	[M+Na]+	184.5	32859911
AllCCS	[M-H]-	175.6	32859911
AllCCS	[M+Na-2H]-	174.5	32859911
AllCCS	[M+HCOO]-	173.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Calmagite	CC1=CC(N=NC2=C(O)C=C(C3=CC=CC=C23)S(O)(=O)=O)=C(O)C=C1	5055.7	Standard polar	33892256
Calmagite	CC1=CC(N=NC2=C(O)C=C(C3=CC=CC=C23)S(O)(=O)=O)=C(O)C=C1	2624.2	Standard non polar	33892256
Calmagite	CC1=CC(N=NC2=C(O)C=C(C3=CC=CC=C23)S(O)(=O)=O)=C(O)C=C1	3296.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Calmagite,3TMS,isomer #1	CC1=CC=C(O[Si](C)(C)C)C(N=NC2=C(O[Si](C)(C)C)C=C(S(=O)(=O)O[Si](C)(C)C)C3=CC=CC=C23)=C1	3228.4	Semi standard non polar	33892256
Calmagite,3TMS,isomer #1	CC1=CC=C(O[Si](C)(C)C)C(N=NC2=C(O[Si](C)(C)C)C=C(S(=O)(=O)O[Si](C)(C)C)C3=CC=CC=C23)=C1	3290.8	Standard non polar	33892256
Calmagite,3TMS,isomer #1	CC1=CC=C(O[Si](C)(C)C)C(N=NC2=C(O[Si](C)(C)C)C=C(S(=O)(=O)O[Si](C)(C)C)C3=CC=CC=C23)=C1	3941.6	Standard polar	33892256
Calmagite,3TBDMS,isomer #1	CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(N=NC2=C(O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C3=CC=CC=C23)=C1	3828.4	Semi standard non polar	33892256
Calmagite,3TBDMS,isomer #1	CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(N=NC2=C(O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C3=CC=CC=C23)=C1	4011.9	Standard non polar	33892256
Calmagite,3TBDMS,isomer #1	CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(N=NC2=C(O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C3=CC=CC=C23)=C1	4083.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Calmagite GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fr-1796000000-2e21072d42467babd18c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calmagite GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calmagite GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calmagite GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calmagite GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calmagite GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calmagite GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calmagite GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calmagite GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calmagite GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calmagite GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calmagite GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calmagite GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calmagite GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	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 - Calmagite 10V, Positive-QTOF	splash10-00di-0092000000-e65357e14a9d2be4e745	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calmagite 20V, Positive-QTOF	splash10-000i-0290000000-3b6710b6df47c343368b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calmagite 40V, Positive-QTOF	splash10-0670-3950000000-4feffe21b6524de18daf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calmagite 10V, Negative-QTOF	splash10-0a4i-0109000000-aaac82b45821e356706c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calmagite 20V, Negative-QTOF	splash10-0ab9-2789000000-ce1da027dbbdc2cd2253	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calmagite 40V, Negative-QTOF	splash10-0bu3-9831000000-913ead4ea49654d36103	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

21159783

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Calmagite

METLIN ID

Not Available

PubChem Compound

2530

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 Calmagite (HMDB0249561)

MOL for HMDB0249561 (Calmagite)

3D MOL for HMDB0249561 (Calmagite)

3D SDF for HMDB0249561 (Calmagite)

3D-SDF for HMDB0249561 (Calmagite)

PDB for HMDB0249561 (Calmagite)

3D PDB for HMDB0249561 (Calmagite)

SMILES for HMDB0249561 (Calmagite)

INCHI for HMDB0249561 (Calmagite)

Structure for HMDB0249561 (Calmagite)

3D Structure for HMDB0249561 (Calmagite)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra