Hmdb loader

Showing metabocard for chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3 (HMDB0062463)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 01:46:49 UTC
Update Date2019-07-23 07:18:35 UTC
HMDB IDHMDB0062463
Secondary Accession Numbers
  • HMDB62463
Metabolite Identification
Common Namechondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3
Descriptionchondroitin sulfate E (GalNAc4,6diS-GlcA) proteoglycan belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. chondroitin sulfate E (GalNAc4,6diS-GlcA) proteoglycan is a strong basic compound (based on its pKa).
Structure
Data?1563866315
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062463 (chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3)


  Mrv1652303102017002D          

 14 15  0  0  0  0            999 V2000
    0.7145   -0.4125    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
    1.3819   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   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  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0062463 (chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3)

HMDB0062463
     RDKit          3D
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.8943    1.2237    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957    0.5078    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862   -0.8418   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366   -1.1198   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -2.3784   -0.3999 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4659   -0.0067    0.0529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539    0.1688    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296    1.3686   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821    1.6033   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941    0.5885    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4427    0.8250    0.3762 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385   -0.6189    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667   -0.8212    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406    0.9727    0.2067 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    0.6686   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    1.3329    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188    2.2447   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652   -1.5839   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256   -2.6267   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955   -3.0776    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074    2.1777   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020    2.5684   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119   -1.3998    1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -1.7759    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  6 14  1  0
 14  2  2  0
 13  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  8 21  1  0
  9 22  1  0
 12 23  1  0
 13 24  1  0
M  END
Download

3D SDF for HMDB0062463 (chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3)


  Mrv1652303102017002D          

 14 15  0  0  0  0            999 V2000
    0.7145   -0.4125    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
    1.3819   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   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  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062463

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NN(C(N)=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10ClN3/c1-7-6-10(12)14(13-7)9-4-2-8(11)3-5-9/h2-6H,12H2,1H3

> <INCHI_KEY>
CLORQKXFDBKDCZ-UHFFFAOYSA-N

> <FORMULA>
C10H10ClN3

> <MOLECULAR_WEIGHT>
207.66

> <EXACT_MASS>
207.056325

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.6159874346577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-chlorophenyl)-3-methyl-1H-pyrazol-5-amine

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.054844222333333

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.439743174775669

> <JCHEM_POLAR_SURFACE_AREA>
43.84

> <JCHEM_REFRACTIVITY>
57.769700000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-chlorophenyl)-5-methylpyrazol-3-amine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062463 (chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3)

HMDB0062463
     RDKit          3D
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.8943    1.2237    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957    0.5078    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862   -0.8418   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366   -1.1198   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -2.3784   -0.3999 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4659   -0.0067    0.0529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539    0.1688    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296    1.3686   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821    1.6033   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941    0.5885    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4427    0.8250    0.3762 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385   -0.6189    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667   -0.8212    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406    0.9727    0.2067 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    0.6686   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    1.3329    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188    2.2447   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652   -1.5839   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256   -2.6267   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955   -3.0776    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074    2.1777   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020    2.5684   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119   -1.3998    1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -1.7759    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  6 14  1  0
 14  2  2  0
 13  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  8 21  1  0
  9 22  1  0
 12 23  1  0
 13 24  1  0
M  END
Download

PDB for HMDB0062463 (chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3)

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.580  -3.215   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       2.104  -4.680   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.342  -5.926   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.819  -8.418   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       5.725  -9.663   0.000  0.00  0.00          Cl+0
HETATM   13  C   UNK     0       3.288  -8.578   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    2                                                       
CONECT    8    4    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    8                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
Download

3D PDB for HMDB0062463 (chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3)

COMPND    HMDB0062463
HETATM    1  C1  UNL     1       3.894   1.224   0.159  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.596   0.508   0.071  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.486  -0.842  -0.182  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.137  -1.120  -0.184  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.505  -2.378  -0.400  1.00  0.00           N  
HETATM    6  N2  UNL     1       0.466  -0.007   0.053  1.00  0.00           N  
HETATM    7  C5  UNL     1      -0.954   0.169   0.139  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.530   1.369  -0.233  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.882   1.603  -0.175  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.694   0.589   0.277  1.00  0.00           C  
HETATM   11 CL1  UNL     1      -5.443   0.825   0.376  1.00  0.00          CL  
HETATM   12  C9  UNL     1      -3.138  -0.619   0.654  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.767  -0.821   0.583  1.00  0.00           C  
HETATM   14  N3  UNL     1       1.341   0.973   0.207  1.00  0.00           N  
HETATM   15  H1  UNL     1       4.677   0.669  -0.370  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.178   1.333   1.248  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.719   2.245  -0.262  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.265  -1.584  -0.352  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.026  -2.627  -1.261  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.596  -3.078   0.370  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.907   2.178  -0.591  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.302   2.568  -0.479  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.812  -1.400   1.008  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.404  -1.776   0.889  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   14   14
CONECT    3    4    4   18
CONECT    4    5    6
CONECT    5   19   20
CONECT    6    7   14
CONECT    7    8    8   13
CONECT    8    9   21
CONECT    9   10   10   22
CONECT   10   11   12
CONECT   12   13   13   23
CONECT   13   24
END
Download

SMILES for HMDB0062463 (chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3)

CC1=NN(C(N)=C1)C1=CC=C(Cl)C=C1
Download

INCHI for HMDB0062463 (chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3)

InChI=1S/C10H10ClN3/c1-7-6-10(12)14(13-7)9-4-2-8(11)3-5-9/h2-6H,12H2,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Chondroitin sulfuric acid e (galnac4,6Dis-glca) proteoglycanGenerator
Chondroitin sulphate e (galnac4,6Dis-glca) proteoglycanGenerator
Chondroitin sulphuric acid e (galnac4,6Dis-glca) proteoglycanGenerator
Chemical FormulaC10H10ClN3
Average Molecular Weight207.66
Monoisotopic Molecular Weight207.056325
IUPAC Name1-(4-chlorophenyl)-3-methyl-1H-pyrazol-5-amine
Traditional Name2-(4-chlorophenyl)-5-methylpyrazol-3-amine
CAS Registry NumberNot Available
SMILES
CC1=NN(C(N)=C1)C1=CC=C(Cl)C=C1
InChI Identifier
InChI=1S/C10H10ClN3/c1-7-6-10(12)14(13-7)9-4-2-8(11)3-5-9/h2-6H,12H2,1H3
InChI KeyCLORQKXFDBKDCZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPhenylpyrazoles
Alternative Parents
Substituents
  • Phenylpyrazole
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Azacycle
  • Organochloride
  • Organohalogen compound
  • Primary amine
  • Amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.83 g/lALOGPS
LogP2.63ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.63ALOGPS
logP2.05ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)4.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.84 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity57.77 m³·mol⁻¹ChemAxon
Polarizability21.62 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
DeepCCS[M+H]+146.06730932474
DeepCCS[M-H]-143.67130932474
DeepCCS[M-2H]-177.31330932474
DeepCCS[M+Na]+152.03830932474
AllCCS[M+H]+144.532859911
AllCCS[M+H-H2O]+140.332859911
AllCCS[M+NH4]+148.432859911
AllCCS[M+Na]+149.532859911
AllCCS[M-H]-144.032859911
AllCCS[M+Na-2H]-144.332859911
AllCCS[M+HCOO]-144.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3CC1=NN(C(N)=C1)C1=CC=C(Cl)C=C12906.0Standard polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3CC1=NN(C(N)=C1)C1=CC=C(Cl)C=C11848.2Standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3CC1=NN(C(N)=C1)C1=CC=C(Cl)C=C11895.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3,1TMS,isomer #1CC1=NN(C2=CC=C(Cl)C=C2)C(N[Si](C)(C)C)=C11993.7Semi standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3,1TMS,isomer #1CC1=NN(C2=CC=C(Cl)C=C2)C(N[Si](C)(C)C)=C11999.4Standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3,1TMS,isomer #1CC1=NN(C2=CC=C(Cl)C=C2)C(N[Si](C)(C)C)=C12629.9Standard polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3,2TMS,isomer #1CC1=NN(C2=CC=C(Cl)C=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C11896.6Semi standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3,2TMS,isomer #1CC1=NN(C2=CC=C(Cl)C=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C12128.0Standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3,2TMS,isomer #1CC1=NN(C2=CC=C(Cl)C=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C12389.5Standard polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3,1TBDMS,isomer #1CC1=NN(C2=CC=C(Cl)C=C2)C(N[Si](C)(C)C(C)(C)C)=C12172.5Semi standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3,1TBDMS,isomer #1CC1=NN(C2=CC=C(Cl)C=C2)C(N[Si](C)(C)C(C)(C)C)=C12212.1Standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3,1TBDMS,isomer #1CC1=NN(C2=CC=C(Cl)C=C2)C(N[Si](C)(C)C(C)(C)C)=C12715.5Standard polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3,2TBDMS,isomer #1CC1=NN(C2=CC=C(Cl)C=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12368.5Semi standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3,2TBDMS,isomer #1CC1=NN(C2=CC=C(Cl)C=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12507.7Standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3,2TBDMS,isomer #1CC1=NN(C2=CC=C(Cl)C=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12541.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3 GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-6960000000-418e10465532dc369f7d2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3 GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3 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 - chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3 10V, Positive-QTOFsplash10-0a4i-0190000000-0121f29a5ed356cfd1452017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3 20V, Positive-QTOFsplash10-0a4i-0390000000-a86252a101b231a4f0932017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3 40V, Positive-QTOFsplash10-052o-9400000000-66258c0f3baa41bdd9fe2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3 10V, Negative-QTOFsplash10-0a4i-0090000000-421ae72be21d2f2e86562017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3 20V, Negative-QTOFsplash10-0a4i-1090000000-4d12f646cda6090ec7052017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3 40V, Negative-QTOFsplash10-002f-9310000000-acdd7ae72253cb59dfee2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3 10V, Positive-QTOFsplash10-0a4i-0090000000-6f69e840c42b4cc6f3682021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3 20V, Positive-QTOFsplash10-0a4i-0190000000-8be8475f82ed5cf7a6d22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3 40V, Positive-QTOFsplash10-0ikl-4900000000-6c96b7ac9907ae9b5ced2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3 10V, Negative-QTOFsplash10-0a4i-0090000000-42c1c8759d7f28ffef4c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3 20V, Negative-QTOFsplash10-0a4i-0190000000-331b40280ed3953279b42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3 40V, Negative-QTOFsplash10-001i-9300000000-6bc842e40619135823a92021-09-22Wishart 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 IDFDB034838
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound170301
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