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Showing metabocard for keratan sulfate II (core 2-linked), degradation product 1 (HMDB0062484)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 02:10:15 UTC
Update Date2023-02-21 17:30:56 UTC
HMDB IDHMDB0062484
Secondary Accession Numbers
  • HMDB62484
Metabolite Identification
Common Namekeratan sulfate II (core 2-linked), degradation product 1
Descriptionkeratan sulfate II (core 2-linked), degradation product 1, also known as 2,4-Dihydroxybenzaldehyd or beta-Resorcylaldehyde, is classified as a member of the Hydroxybenzaldehydes. Hydroxybenzaldehydes are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. keratan sulfate II (core 2-linked), degradation product 1 is considered to be soluble (in water) and acidic
Structure
Data?1677000656
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062484 (keratan sulfate II (core 2-linked), degradation product 1)


  Mrv1652304272018572D          

 10 10  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
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3D MOL for HMDB0062484 (keratan sulfate II (core 2-linked), degradation product 1)

HMDB0062484
     RDKit          3D
keratan sulfate II (core 2-linked), degradation product 1
 16 16  0  0  0  0  0  0  0  0999 V2000
   -3.2770   -0.0695    0.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090   -0.9041    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351   -0.5098    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519   -1.4232   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622   -1.0433   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860    0.2583   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126    0.6226   -0.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    1.1700    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052    0.8034    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5831    1.7267    0.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857   -1.9251    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -2.4631   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -1.7690   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024    0.6183    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0117    2.1974    0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011    2.7103    0.7101 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9  3  1  0
  2 11  1  0
  4 12  1  0
  5 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
M  END
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3D SDF for HMDB0062484 (keratan sulfate II (core 2-linked), degradation product 1)


  Mrv1652304272018572D          

 10 10  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062484

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10H

> <INCHI_KEY>
IUNJCFABHJZSKB-UHFFFAOYSA-N

> <FORMULA>
C7H6O3

> <MOLECULAR_WEIGHT>
138.122

> <EXACT_MASS>
138.031694053

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.854884875896783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dihydroxybenzaldehyde

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
1.7286175173333331

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.131584446144865

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.390556067205033

> <JCHEM_PKA_STRONGEST_BASIC>
-5.697626787072433

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
36.6038

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dihydroxybenzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062484 (keratan sulfate II (core 2-linked), degradation product 1)

HMDB0062484
     RDKit          3D
keratan sulfate II (core 2-linked), degradation product 1
 16 16  0  0  0  0  0  0  0  0999 V2000
   -3.2770   -0.0695    0.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090   -0.9041    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351   -0.5098    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519   -1.4232   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622   -1.0433   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860    0.2583   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126    0.6226   -0.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    1.1700    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052    0.8034    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5831    1.7267    0.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857   -1.9251    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -2.4631   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -1.7690   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024    0.6183    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0117    2.1974    0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011    2.7103    0.7101 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9  3  1  0
  2 11  1  0
  4 12  1  0
  5 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
M  END
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PDB for HMDB0062484 (keratan sulfate II (core 2-linked), degradation product 1)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.080   2.667   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.540  -2.667   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.540   2.667   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    6    7                                                       
CONECT    4    5    8                                                       
CONECT    5    1    4    7                                                  
CONECT    6    2    3    9                                                  
CONECT    7    3    5   10                                                  
CONECT    8    4                                                            
CONECT    9    6                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0062484 (keratan sulfate II (core 2-linked), degradation product 1)

COMPND    HMDB0062484
HETATM    1  O1  UNL     1      -3.277  -0.069   0.520  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.409  -0.904   0.206  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.035  -0.510   0.035  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.052  -1.423  -0.314  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.262  -1.043  -0.478  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.686   0.258  -0.307  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.013   0.623  -0.476  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.711   1.170   0.040  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.605   0.803   0.206  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.583   1.727   0.556  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.686  -1.925   0.062  1.00  0.00           H  
HETATM   12  H2  UNL     1      -0.361  -2.463  -0.456  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.022  -1.769  -0.752  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.702   0.618   0.267  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.012   2.197   0.181  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.401   2.710   0.710  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    4    9
CONECT    4    5   12
CONECT    5    6    6   13
CONECT    6    7    8
CONECT    7   14
CONECT    8    9    9   15
CONECT    9   10
CONECT   10   16
END
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SMILES for HMDB0062484 (keratan sulfate II (core 2-linked), degradation product 1)

OC1=CC(O)=C(C=O)C=C1
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INCHI for HMDB0062484 (keratan sulfate II (core 2-linked), degradation product 1)

InChI=1S/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,4-DihydroxybenzaldehydChEBI
4-FormylresorcinolChEBI
4-HydroxysalicylaldehydeChEBI
beta-ResorcaldehydeChEBI
beta-ResorcinaldehydeChEBI
beta-ResorcylaldehydeChEBI
beta-Resorcylic aldehydeChEBI
b-ResorcaldehydeGenerator
Β-resorcaldehydeGenerator
b-ResorcinaldehydeGenerator
Β-resorcinaldehydeGenerator
b-ResorcylaldehydeGenerator
Β-resorcylaldehydeGenerator
b-Resorcylic aldehydeGenerator
Β-resorcylic aldehydeGenerator
Keratan sulfuric acid II (core 2-linked), degradation product 1Generator
Keratan sulphate II (core 2-linked), degradation product 1Generator
Keratan sulphuric acid II (core 2-linked), degradation product 1Generator
Chemical FormulaC7H6O3
Average Molecular Weight138.122
Monoisotopic Molecular Weight138.031694053
IUPAC Name2,4-dihydroxybenzaldehyde
Traditional Name2,4-dihydroxybenzaldehyde
CAS Registry Number95-01-2
SMILES
OC1=CC(O)=C(C=O)C=C1
InChI Identifier
InChI=1S/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10H
InChI KeyIUNJCFABHJZSKB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentHydroxybenzaldehydes
Alternative Parents
Substituents
  • Hydroxybenzaldehyde
  • Resorcinol
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility14 g/lALOGPS
LogP0.90ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.9ALOGPS
logP1.73ChemAxon
logS-0.99ALOGPS
pKa (Strongest Acidic)7.39ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.6 m³·mol⁻¹ChemAxon
Polarizability12.85 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]+127.25731661259
DarkChem[M-H]-123.78831661259
DeepCCS[M+H]+126.71230932474
DeepCCS[M-H]-122.89930932474
DeepCCS[M-2H]-160.59230932474
DeepCCS[M+Na]+136.13130932474
AllCCS[M+H]+129.132859911
AllCCS[M+H-H2O]+124.532859911
AllCCS[M+NH4]+133.532859911
AllCCS[M+Na]+134.732859911
AllCCS[M-H]-124.232859911
AllCCS[M+Na-2H]-125.832859911
AllCCS[M+HCOO]-127.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
keratan sulfate II (core 2-linked), degradation product 1OC1=CC=C(C=O)C(O)=C12979.1Standard polar33892256
keratan sulfate II (core 2-linked), degradation product 1OC1=CC=C(C=O)C(O)=C11460.2Standard non polar33892256
keratan sulfate II (core 2-linked), degradation product 1OC1=CC=C(C=O)C(O)=C11597.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
keratan sulfate II (core 2-linked), degradation product 1,1TMS,isomer #1C[Si](C)(C)OC1=CC=C(C=O)C(O)=C11557.0Semi standard non polar33892256
keratan sulfate II (core 2-linked), degradation product 1,1TMS,isomer #2C[Si](C)(C)OC1=CC(O)=CC=C1C=O1577.7Semi standard non polar33892256
keratan sulfate II (core 2-linked), degradation product 1,2TMS,isomer #1C[Si](C)(C)OC1=CC=C(C=O)C(O[Si](C)(C)C)=C11684.0Semi standard non polar33892256
keratan sulfate II (core 2-linked), degradation product 1,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C=O)C(O)=C11827.4Semi standard non polar33892256
keratan sulfate II (core 2-linked), degradation product 1,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C=O1847.7Semi standard non polar33892256
keratan sulfate II (core 2-linked), degradation product 1,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C=O)C(O[Si](C)(C)C(C)(C)C)=C12165.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - keratan sulfate II (core 2-linked), degradation product 1 GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-3900000000-0eaea256ac0349c715052017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - keratan sulfate II (core 2-linked), degradation product 1 GC-MS (2 TMS) - 70eV, Positivesplash10-00xr-8690000000-0bc40b5981886d79fee72017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - keratan sulfate II (core 2-linked), degradation product 1 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 - keratan sulfate II (core 2-linked), degradation product 1 10V, Positive-QTOFsplash10-000i-0900000000-75a9e5538a63449dd1ff2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - keratan sulfate II (core 2-linked), degradation product 1 20V, Positive-QTOFsplash10-000i-0900000000-2c3b1e13c1200d45ab982017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - keratan sulfate II (core 2-linked), degradation product 1 40V, Positive-QTOFsplash10-0fxy-9200000000-56959aac5e00d47c6a322017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - keratan sulfate II (core 2-linked), degradation product 1 10V, Negative-QTOFsplash10-000i-0900000000-c6de5d1b0474f10f2c0c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - keratan sulfate II (core 2-linked), degradation product 1 20V, Negative-QTOFsplash10-052r-0900000000-63f865d844672d975dfc2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - keratan sulfate II (core 2-linked), degradation product 1 40V, Negative-QTOFsplash10-066r-9200000000-29cc201750897a03398a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - keratan sulfate II (core 2-linked), degradation product 1 10V, Positive-QTOFsplash10-03di-1900000000-dda14ccac07970cb90aa2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - keratan sulfate II (core 2-linked), degradation product 1 20V, Positive-QTOFsplash10-0hkl-9300000000-8809144260cbde32cbaf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - keratan sulfate II (core 2-linked), degradation product 1 40V, Positive-QTOFsplash10-0uxu-9000000000-9022cfcd7d52c5f060c12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - keratan sulfate II (core 2-linked), degradation product 1 10V, Negative-QTOFsplash10-052r-0900000000-e33f7c7d62d837227c562021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - keratan sulfate II (core 2-linked), degradation product 1 20V, Negative-QTOFsplash10-0a4r-2900000000-b0d51a8a7d4a59fa8a442021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - keratan sulfate II (core 2-linked), degradation product 1 40V, Negative-QTOFsplash10-00kf-9000000000-a8c05d48a8c374eccb392021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB034841
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7213
PDB IDNot Available
ChEBI ID50198
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