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Showing metabocard for N-Acetylcysteamine (HMDB0255064)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:35:57 UTC
Update Date2021-09-26 23:09:34 UTC
HMDB IDHMDB0255064
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Acetylcysteamine
DescriptionN-Acetylcysteamine belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group. N-Acetylcysteamine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on N-Acetylcysteamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-acetylcysteamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Acetylcysteamine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0255064 (N-Acetylcysteamine)


  Mrv1652309112116362D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 S   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for HMDB0255064 (N-Acetylcysteamine)

HMDB0255064
     RDKit          3D
N-Acetylcysteamine
 16 15  0  0  0  0  0  0  0  0999 V2000
    2.6978   -0.2182    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816    0.2216   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    0.6695   -1.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270    0.1148    0.1724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812    0.5269   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103    0.3376    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4459   -1.3782    0.8150 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.1357   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416    0.2870    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503   -1.3196    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211   -0.2461    1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944    1.5875   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -0.0850   -1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907    0.7307   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207    0.9181    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761   -2.2823   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
M  END
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3D SDF for HMDB0255064 (N-Acetylcysteamine)


  Mrv1652309112116362D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 S   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255064

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NCCS

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NOS/c1-4(6)5-2-3-7/h7H,2-3H2,1H3,(H,5,6)

> <INCHI_KEY>
AXFZADXWLMXITO-UHFFFAOYSA-N

> <FORMULA>
C4H9NOS

> <MOLECULAR_WEIGHT>
119.18

> <EXACT_MASS>
119.040485088

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.790014619362475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-sulfanylethyl)acetamide

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-0.40125233833333335

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.52477645497638

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.071439732828177

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5842054669002974

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
31.8375

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetamidoethanethiol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0255064 (N-Acetylcysteamine)

HMDB0255064
     RDKit          3D
N-Acetylcysteamine
 16 15  0  0  0  0  0  0  0  0999 V2000
    2.6978   -0.2182    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816    0.2216   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    0.6695   -1.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270    0.1148    0.1724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812    0.5269   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103    0.3376    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4459   -1.3782    0.8150 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.1357   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416    0.2870    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503   -1.3196    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211   -0.2461    1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944    1.5875   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -0.0850   -1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907    0.7307   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207    0.9181    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761   -2.2823   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
M  END
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PDB for HMDB0255064 (N-Acetylcysteamine)

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      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.976   3.644   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       2.310   1.334   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       6.311   2.104   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0255064 (N-Acetylcysteamine)

COMPND    HMDB0255064
HETATM    1  C1  UNL     1       2.698  -0.218   0.282  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.482   0.222  -0.479  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.554   0.669  -1.649  1.00  0.00           O  
HETATM    4  N1  UNL     1       0.227   0.115   0.172  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.981   0.527  -0.520  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.210   0.338   0.335  1.00  0.00           C  
HETATM    7  S1  UNL     1      -2.446  -1.378   0.815  1.00  0.00           S  
HETATM    8  H1  UNL     1       3.572   0.136  -0.303  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.642   0.287   1.266  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.650  -1.320   0.356  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.121  -0.246   1.129  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.894   1.587  -0.828  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.126  -0.085  -1.442  1.00  0.00           H  
HETATM   14  H7  UNL     1      -3.091   0.731  -0.191  1.00  0.00           H  
HETATM   15  H8  UNL     1      -2.021   0.918   1.281  1.00  0.00           H  
HETATM   16  H9  UNL     1      -2.176  -2.282  -0.225  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    3    4
CONECT    4    5   11
CONECT    5    6   12   13
CONECT    6    7   14   15
CONECT    7   16
END
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SMILES for HMDB0255064 (N-Acetylcysteamine)

CC(=O)NCCS
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INCHI for HMDB0255064 (N-Acetylcysteamine)

InChI=1S/C4H9NOS/c1-4(6)5-2-3-7/h7H,2-3H2,1H3,(H,5,6)
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Synonyms
ValueSource
2-AcetamidoethanethiolChEBI
N-Acetyl-beta-mercaptoethylamineHMDB
TNA-mercaptoethylamineHMDB
Thiol N-acetyl-beta-mercaptoethylamineHMDB
Chemical FormulaC4H9NOS
Average Molecular Weight119.18
Monoisotopic Molecular Weight119.040485088
IUPAC NameN-(2-sulfanylethyl)acetamide
Traditional Name2-acetamidoethanethiol
CAS Registry NumberNot Available
SMILES
CC(=O)NCCS
InChI Identifier
InChI=1S/C4H9NOS/c1-4(6)5-2-3-7/h7H,2-3H2,1H3,(H,5,6)
InChI KeyAXFZADXWLMXITO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentAcetamides
Alternative Parents
Substituents
  • Acetamide
  • Secondary carboxylic acid amide
  • Alkylthiol
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.36ALOGPS
logP-0.4ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)10.07ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31.84 m³·mol⁻¹ChemAxon
Polarizability12.79 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+131.36930932474
DeepCCS[M-H]-129.14730932474
DeepCCS[M-2H]-164.79130932474
DeepCCS[M+Na]+139.22630932474
AllCCS[M+H]+127.832859911
AllCCS[M+H-H2O]+123.632859911
AllCCS[M+NH4]+131.632859911
AllCCS[M+Na]+132.732859911
AllCCS[M-H]-131.932859911
AllCCS[M+Na-2H]-135.932859911
AllCCS[M+HCOO]-140.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.9022 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.21 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1525.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid383.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid106.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid242.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid83.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid302.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid471.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)260.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid748.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid210.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1106.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid250.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid261.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate540.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA278.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water134.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-AcetylcysteamineCC(=O)NCCS2235.7Standard polar33892256
N-AcetylcysteamineCC(=O)NCCS1146.8Standard non polar33892256
N-AcetylcysteamineCC(=O)NCCS1256.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Acetylcysteamine,1TMS,isomer #1CC(=O)NCCS[Si](C)(C)C1374.9Semi standard non polar33892256
N-Acetylcysteamine,1TMS,isomer #1CC(=O)NCCS[Si](C)(C)C1324.6Standard non polar33892256
N-Acetylcysteamine,1TMS,isomer #1CC(=O)NCCS[Si](C)(C)C1834.2Standard polar33892256
N-Acetylcysteamine,1TMS,isomer #2CC(=O)N(CCS)[Si](C)(C)C1274.0Semi standard non polar33892256
N-Acetylcysteamine,1TMS,isomer #2CC(=O)N(CCS)[Si](C)(C)C1275.2Standard non polar33892256
N-Acetylcysteamine,1TMS,isomer #2CC(=O)N(CCS)[Si](C)(C)C1584.7Standard polar33892256
N-Acetylcysteamine,2TMS,isomer #1CC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C1429.8Semi standard non polar33892256
N-Acetylcysteamine,2TMS,isomer #1CC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C1550.1Standard non polar33892256
N-Acetylcysteamine,2TMS,isomer #1CC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C1517.7Standard polar33892256
N-Acetylcysteamine,1TBDMS,isomer #1CC(=O)NCCS[Si](C)(C)C(C)(C)C1596.1Semi standard non polar33892256
N-Acetylcysteamine,1TBDMS,isomer #1CC(=O)NCCS[Si](C)(C)C(C)(C)C1553.5Standard non polar33892256
N-Acetylcysteamine,1TBDMS,isomer #1CC(=O)NCCS[Si](C)(C)C(C)(C)C1927.7Standard polar33892256
N-Acetylcysteamine,1TBDMS,isomer #2CC(=O)N(CCS)[Si](C)(C)C(C)(C)C1486.0Semi standard non polar33892256
N-Acetylcysteamine,1TBDMS,isomer #2CC(=O)N(CCS)[Si](C)(C)C(C)(C)C1479.3Standard non polar33892256
N-Acetylcysteamine,1TBDMS,isomer #2CC(=O)N(CCS)[Si](C)(C)C(C)(C)C1696.0Standard polar33892256
N-Acetylcysteamine,2TBDMS,isomer #1CC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1896.3Semi standard non polar33892256
N-Acetylcysteamine,2TBDMS,isomer #1CC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1974.0Standard non polar33892256
N-Acetylcysteamine,2TBDMS,isomer #1CC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1775.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylcysteamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-ce96f9525c857a49c3f72021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylcysteamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID13829
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14484
PDB IDNot Available
ChEBI ID74410
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 References
  1. 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 ]