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Showing metabocard for chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a (HMDB0062464)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 01:47:33 UTC
Update Date2019-07-23 07:18:35 UTC
HMDB IDHMDB0062464
Secondary Accession Numbers
  • HMDB62464
Metabolite Identification
Common Namechondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a
Descriptionchondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a is an extremely strong basic compound (based on its pKa).
Structure
Data?1563866315
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062464 (chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a)


  Mrv1652303102017002D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   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
    1.4289    0.8250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   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
  3  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  2  0  0  0  0
  7  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
  6 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0062464 (chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a)

HMDB0062464
     RDKit          3D
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.8382    0.2581    0.0425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099   -0.6755   -0.4191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340   -0.6367   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -1.2899    1.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    0.0345   -0.7889 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388    0.0871   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549    0.4121    0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019    0.4612    1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612    0.1925    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261   -0.1333   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945   -0.1839   -1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2948    0.7467   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560   -0.3044    0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2419   -1.4429   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830   -1.2159    1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834    0.6255    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5728    0.7140    2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163    0.2248    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6672   -0.3475   -1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154   -0.4411   -2.4351 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
  3  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
M  END
Download

3D SDF for HMDB0062464 (chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a)


  Mrv1652303102017002D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   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
    1.4289    0.8250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   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
  3  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  2  0  0  0  0
  7  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
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062464

> <DATABASE_NAME>
hmdb

> <SMILES>
NNC(O)=NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N3O/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)

> <INCHI_KEY>
MOCKWYUCPREFCZ-UHFFFAOYSA-N

> <FORMULA>
C7H9N3O

> <MOLECULAR_WEIGHT>
151.169

> <EXACT_MASS>
151.074561922

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.374428419671709

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-amino-N'-phenylcarbamimidic acid

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.3179550197452269

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.005809198291684

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000000539854

> <JCHEM_POLAR_SURFACE_AREA>
70.64

> <JCHEM_REFRACTIVITY>
55.45180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-amino-N'-phenylcarbamimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062464 (chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a)

HMDB0062464
     RDKit          3D
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.8382    0.2581    0.0425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099   -0.6755   -0.4191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340   -0.6367   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -1.2899    1.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    0.0345   -0.7889 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388    0.0871   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549    0.4121    0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019    0.4612    1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612    0.1925    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261   -0.1333   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945   -0.1839   -1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2948    0.7467   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560   -0.3044    0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2419   -1.4429   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830   -1.2159    1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834    0.6255    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5728    0.7140    2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163    0.2248    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6672   -0.3475   -1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154   -0.4411   -2.4351 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
  3  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
M  END
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PDB for HMDB0062464 (chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a)

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  N   UNK     0      -1.334   6.930   0.000  0.00  0.00           N+0
HETATM    2  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0062464 (chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a)

COMPND    HMDB0062464
HETATM    1  N1  UNL     1      -3.838   0.258   0.042  1.00  0.00           N  
HETATM    2  N2  UNL     1      -2.910  -0.675  -0.419  1.00  0.00           N  
HETATM    3  C1  UNL     1      -1.534  -0.637  -0.049  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.041  -1.290   1.065  1.00  0.00           O  
HETATM    5  N3  UNL     1      -0.733   0.034  -0.789  1.00  0.00           N  
HETATM    6  C2  UNL     1       0.639   0.087  -0.441  1.00  0.00           C  
HETATM    7  C3  UNL     1       0.955   0.412   0.862  1.00  0.00           C  
HETATM    8  C4  UNL     1       2.302   0.461   1.194  1.00  0.00           C  
HETATM    9  C5  UNL     1       3.261   0.193   0.243  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.926  -0.133  -1.065  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.594  -0.184  -1.401  1.00  0.00           C  
HETATM   12  H1  UNL     1      -4.295   0.747  -0.748  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.556  -0.304   0.590  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.242  -1.443  -1.070  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.583  -1.216   1.939  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.183   0.626   1.616  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.573   0.714   2.210  1.00  0.00           H  
HETATM   18  H7  UNL     1       4.316   0.225   0.479  1.00  0.00           H  
HETATM   19  H8  UNL     1       3.667  -0.348  -1.825  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.315  -0.441  -2.435  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3   14
CONECT    3    4    5    5
CONECT    4   15
CONECT    5    6
CONECT    6    7    7   11
CONECT    7    8   16
CONECT    8    9    9   17
CONECT    9   10   18
CONECT   10   11   11   19
CONECT   11   20
END
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SMILES for HMDB0062464 (chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a)

NNC(O)=NC1=CC=CC=C1
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INCHI for HMDB0062464 (chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a)

InChI=1S/C7H9N3O/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Chondroitin sulfuric acid e (galnac4,6Dis-glca), precursor 5aGenerator
Chondroitin sulphate e (galnac4,6Dis-glca), precursor 5aGenerator
Chondroitin sulphuric acid e (galnac4,6Dis-glca), precursor 5aGenerator
Chemical FormulaC7H9N3O
Average Molecular Weight151.169
Monoisotopic Molecular Weight151.074561922
IUPAC NameN-amino-N'-phenylcarbamimidic acid
Traditional NameN-amino-N'-phenylcarbamimidic acid
CAS Registry NumberNot Available
SMILES
NNC(O)=NC1=CC=CC=C1
InChI Identifier
InChI=1S/C7H9N3O/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)
InChI KeyMOCKWYUCPREFCZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassN-phenylureas
Direct ParentN-phenylureas
Alternative Parents
Substituents
  • N-phenylurea
  • Semicarbazide
  • Carbonic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • 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 Solubility5.05 g/lALOGPS
LogP0.20ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.4ALOGPS
logP0.32ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)-5ChemAxon
pKa (Strongest Basic)15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area70.64 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity55.45 m³·mol⁻¹ChemAxon
Polarizability15.37 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+132.83531661259
DarkChem[M-H]-128.11431661259
DeepCCS[M+H]+129.39830932474
DeepCCS[M-H]-125.67330932474
DeepCCS[M-2H]-163.09830932474
DeepCCS[M+Na]+138.53330932474
AllCCS[M+H]+133.732859911
AllCCS[M+H-H2O]+129.232859911
AllCCS[M+NH4]+137.832859911
AllCCS[M+Na]+139.032859911
AllCCS[M-H]-130.632859911
AllCCS[M+Na-2H]-132.032859911
AllCCS[M+HCOO]-133.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5aNNC(O)=NC1=CC=CC=C12466.1Standard polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5aNNC(O)=NC1=CC=CC=C11675.2Standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5aNNC(O)=NC1=CC=CC=C11758.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,1TMS,isomer #1C[Si](C)(C)OC(=NC1=CC=CC=C1)NN1671.7Semi standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,1TMS,isomer #2C[Si](C)(C)NNC(O)=NC1=CC=CC=C11862.2Semi standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,1TMS,isomer #3C[Si](C)(C)N(N)C(O)=NC1=CC=CC=C11764.4Semi standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,2TMS,isomer #1C[Si](C)(C)NNC(=NC1=CC=CC=C1)O[Si](C)(C)C1744.2Semi standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,2TMS,isomer #1C[Si](C)(C)NNC(=NC1=CC=CC=C1)O[Si](C)(C)C1672.2Standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,2TMS,isomer #1C[Si](C)(C)NNC(=NC1=CC=CC=C1)O[Si](C)(C)C2394.7Standard polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,2TMS,isomer #2C[Si](C)(C)OC(=NC1=CC=CC=C1)N(N)[Si](C)(C)C1681.3Semi standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,2TMS,isomer #2C[Si](C)(C)OC(=NC1=CC=CC=C1)N(N)[Si](C)(C)C1830.7Standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,2TMS,isomer #2C[Si](C)(C)OC(=NC1=CC=CC=C1)N(N)[Si](C)(C)C2808.2Standard polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,2TMS,isomer #3C[Si](C)(C)N(NC(O)=NC1=CC=CC=C1)[Si](C)(C)C1907.6Semi standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,2TMS,isomer #3C[Si](C)(C)N(NC(O)=NC1=CC=CC=C1)[Si](C)(C)C1815.1Standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,2TMS,isomer #3C[Si](C)(C)N(NC(O)=NC1=CC=CC=C1)[Si](C)(C)C2313.5Standard polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,2TMS,isomer #4C[Si](C)(C)NN(C(O)=NC1=CC=CC=C1)[Si](C)(C)C1836.5Semi standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,2TMS,isomer #4C[Si](C)(C)NN(C(O)=NC1=CC=CC=C1)[Si](C)(C)C1791.3Standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,2TMS,isomer #4C[Si](C)(C)NN(C(O)=NC1=CC=CC=C1)[Si](C)(C)C2277.8Standard polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,3TMS,isomer #1C[Si](C)(C)OC(=NC1=CC=CC=C1)NN([Si](C)(C)C)[Si](C)(C)C1781.6Semi standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,3TMS,isomer #1C[Si](C)(C)OC(=NC1=CC=CC=C1)NN([Si](C)(C)C)[Si](C)(C)C1785.3Standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,3TMS,isomer #1C[Si](C)(C)OC(=NC1=CC=CC=C1)NN([Si](C)(C)C)[Si](C)(C)C2298.2Standard polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,3TMS,isomer #2C[Si](C)(C)NN(C(=NC1=CC=CC=C1)O[Si](C)(C)C)[Si](C)(C)C1770.4Semi standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,3TMS,isomer #2C[Si](C)(C)NN(C(=NC1=CC=CC=C1)O[Si](C)(C)C)[Si](C)(C)C1824.0Standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,3TMS,isomer #2C[Si](C)(C)NN(C(=NC1=CC=CC=C1)O[Si](C)(C)C)[Si](C)(C)C2172.2Standard polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,3TMS,isomer #3C[Si](C)(C)N(C(O)=NC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C1866.8Semi standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,3TMS,isomer #3C[Si](C)(C)N(C(O)=NC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C1886.5Standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,3TMS,isomer #3C[Si](C)(C)N(C(O)=NC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C2217.1Standard polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,4TMS,isomer #1C[Si](C)(C)OC(=NC1=CC=CC=C1)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1875.6Semi standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,4TMS,isomer #1C[Si](C)(C)OC(=NC1=CC=CC=C1)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1961.7Standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,4TMS,isomer #1C[Si](C)(C)OC(=NC1=CC=CC=C1)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2101.9Standard polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC=C1)NN1887.4Semi standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NNC(O)=NC1=CC=CC=C12083.7Semi standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(N)C(O)=NC1=CC=CC=C11957.5Semi standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC(=NC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C2157.7Semi standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC(=NC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C2067.0Standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC(=NC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C2533.7Standard polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC=C1)N(N)[Si](C)(C)C(C)(C)C2116.8Semi standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC=C1)N(N)[Si](C)(C)C(C)(C)C2204.6Standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC=C1)N(N)[Si](C)(C)C(C)(C)C2936.4Standard polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(NC(O)=NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2254.8Semi standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(NC(O)=NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2179.8Standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(NC(O)=NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2479.8Standard polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NN(C(O)=NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2221.6Semi standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NN(C(O)=NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2198.8Standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NN(C(O)=NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2490.3Standard polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC=C1)NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2382.5Semi standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC=C1)NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2378.0Standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC=C1)NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2553.6Standard polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C(=NC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2377.2Semi standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C(=NC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2375.7Standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C(=NC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2499.9Standard polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(O)=NC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2471.1Semi standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(O)=NC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2487.8Standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(O)=NC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2503.5Standard polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC=C1)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2658.5Semi standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC=C1)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2676.4Standard non polar33892256
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC=C1)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2471.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-4971d180ee69b08e568c2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a GC-MS (1 TMS) - 70eV, Positivesplash10-006x-9110000000-6f93113eab3c4d82e5922017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a 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 5a 10V, Positive-QTOFsplash10-0udi-1900000000-96d2d942d02493f458332017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a 20V, Positive-QTOFsplash10-00di-1900000000-138c795984c700e004002017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a 40V, Positive-QTOFsplash10-01c3-9200000000-8c491cbc5d1a1cda1c8e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a 10V, Negative-QTOFsplash10-0udl-6900000000-dca4ec81145d2e4161ab2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a 20V, Negative-QTOFsplash10-00kf-9500000000-71a39188e345533239292017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a 40V, Negative-QTOFsplash10-0006-9100000000-d2e65cc5ebbff1cf1c7a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a 10V, Negative-QTOFsplash10-0006-9300000000-411d0b2d0089fe650c032021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a 20V, Negative-QTOFsplash10-00kf-9500000000-828c9fcb38775fddb2d22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a 40V, Negative-QTOFsplash10-0006-9000000000-26b74c490cab34d491f02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a 10V, Positive-QTOFsplash10-0udi-0900000000-aa2e21627d296e63c90a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a 20V, Positive-QTOFsplash10-00di-3900000000-85442b0b1f5b67c53e4f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a 40V, Positive-QTOFsplash10-016u-9000000000-c8831441c7346f794a102021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB034839
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10837
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