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Showing metabocard for Nereistoxin (HMDB0255542)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:12:32 UTC
Update Date2021-09-26 23:10:27 UTC
HMDB IDHMDB0255542
Secondary Accession NumbersNone
Metabolite Identification
Common NameNereistoxin
Descriptionnereistoxin, also known as NTX, belongs to the class of organic compounds known as 1,2-dithiolanes. These are organic compounds containing a 1,2-dithiolane ring. 1,2-dithiolane moiety is a 5-membered saturated aliphatic ring with three carbon atoms, and two sulfur atoms at the 1- and 2- ring positions. nereistoxin is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Nereistoxin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nereistoxin 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 HMDB0255542 (Nereistoxin)


  Mrv1533004241511042D          

  8  8  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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
  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
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
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3D MOL for HMDB0255542 (Nereistoxin)

HMDB0255542
     RDKit          3D
Nereistoxin
 19 19  0  0  0  0  0  0  0  0999 V2000
    1.4291   -1.0971    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -0.2992   -0.3154 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    0.7778   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407    0.1204    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254    1.1795   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554    1.6032    0.4746 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9932   -0.4553    1.0730 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -1.0798    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134   -1.9884    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613   -1.4459    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993   -0.4590    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918    1.3828    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    1.3794   -1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303    0.2911   -1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645    0.5382    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681    2.0300   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770    0.7631   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063   -1.2826   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921   -1.9582    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  8 18  1  0
  8 19  1  0
M  END
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3D SDF for HMDB0255542 (Nereistoxin)


  Mrv1533004241511042D          

  8  8  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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
  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
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255542

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1CSSC1

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NS2/c1-6(2)5-3-7-8-4-5/h5H,3-4H2,1-2H3

> <INCHI_KEY>
DSOOGBGKEWZRIH-UHFFFAOYSA-N

> <FORMULA>
C5H11NS2

> <MOLECULAR_WEIGHT>
149.27

> <EXACT_MASS>
149.033291706

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
16.070000899046086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N-dimethyl-1,2-dithiolan-4-amine

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.7480909136666668

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.362368269499424

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
43.0327

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nereistoxin

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0255542 (Nereistoxin)

HMDB0255542
     RDKit          3D
Nereistoxin
 19 19  0  0  0  0  0  0  0  0999 V2000
    1.4291   -1.0971    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -0.2992   -0.3154 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    0.7778   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407    0.1204    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254    1.1795   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554    1.6032    0.4746 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9932   -0.4553    1.0730 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -1.0798    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134   -1.9884    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613   -1.4459    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993   -0.4590    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918    1.3828    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    1.3794   -1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303    0.2911   -1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645    0.5382    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681    2.0300   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770    0.7631   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063   -1.2826   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921   -1.9582    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  8 18  1  0
  8 19  1  0
M  END
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PDB for HMDB0255542 (Nereistoxin)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.060   3.620   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       1.830  -0.290   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       0.290  -0.290   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    4                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0255542 (Nereistoxin)

COMPND    HMDB0255542
HETATM    1  C1  UNL     1       1.429  -1.097   0.654  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.706  -0.299  -0.315  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.582   0.778  -0.701  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.541   0.120   0.238  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.225   1.180  -0.614  1.00  0.00           C  
HETATM    6  S1  UNL     1      -2.655   1.603   0.475  1.00  0.00           S  
HETATM    7  S2  UNL     1      -2.993  -0.455   1.073  1.00  0.00           S  
HETATM    8  C5  UNL     1      -1.500  -1.080   0.193  1.00  0.00           C  
HETATM    9  H1  UNL     1       0.913  -1.988   0.996  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.361  -1.446   0.125  1.00  0.00           H  
HETATM   11  H3  UNL     1       1.799  -0.459   1.488  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.892   1.383   0.196  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.210   1.379  -1.527  1.00  0.00           H  
HETATM   14  H6  UNL     1       2.530   0.291  -1.061  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.465   0.538   1.258  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.568   2.030  -0.754  1.00  0.00           H  
HETATM   17  H9  UNL     1      -1.677   0.763  -1.533  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.706  -1.283  -0.857  1.00  0.00           H  
HETATM   19  H11 UNL     1      -1.092  -1.958   0.666  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    4
CONECT    3   12   13   14
CONECT    4    5    8   15
CONECT    5    6   16   17
CONECT    6    7
CONECT    7    8
CONECT    8   18   19
END
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SMILES for HMDB0255542 (Nereistoxin)

CN(C)C1CSSC1
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INCHI for HMDB0255542 (Nereistoxin)

InChI=1S/C5H11NS2/c1-6(2)5-3-7-8-4-5/h5H,3-4H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-(N,N-Dimethylamino)-1,2-dithiolaneChEBI
4-Dimethylamino-1,2-dithiolanChEBI
[1,2]Dithiolan-4-yl-dimethyl-amineChEBI
NTXKegg
Nereistoxin monooxalateMeSH
4-N,N-Dimethylamino-1,2-dithiolaneMeSH
Nereistoxin oxalate (2:1)MeSH
Nereistoxin hydrochlorideMeSH
Nereistoxin oxalateMeSH
Chemical FormulaC5H11NS2
Average Molecular Weight149.27
Monoisotopic Molecular Weight149.033291706
IUPAC NameN,N-dimethyl-1,2-dithiolan-4-amine
Traditional Namenereistoxin
CAS Registry NumberNot Available
SMILES
CN(C)C1CSSC1
InChI Identifier
InChI=1S/C5H11NS2/c1-6(2)5-3-7-8-4-5/h5H,3-4H2,1-2H3
InChI KeyDSOOGBGKEWZRIH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-dithiolanes. These are organic compounds containing a 1,2-dithiolane ring. 1,2-Dithiolane moiety is a 5-membered saturated aliphatic ring with three carbon atoms, and two sulfur atoms at the 1- and 2- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDithiolanes
Sub Class1,2-dithiolanes
Direct Parent1,2-dithiolanes
Alternative Parents
Substituents
  • 1,2-dithiolane
  • Tertiary aliphatic amine
  • Tertiary amine
  • Organic disulfide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP0.93ALOGPS
logP0.75ChemAxon
logS-1ALOGPS
pKa (Strongest Basic)8.36ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.03 m³·mol⁻¹ChemAxon
Polarizability16.07 ųChemAxon
Number of Rings1ChemAxon
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]+132.07730932474
DeepCCS[M-H]-129.86330932474
DeepCCS[M-2H]-165.54930932474
DeepCCS[M+Na]+140.46230932474
AllCCS[M+H]+128.632859911
AllCCS[M+H-H2O]+124.232859911
AllCCS[M+NH4]+132.832859911
AllCCS[M+Na]+133.932859911
AllCCS[M-H]-132.632859911
AllCCS[M+Na-2H]-135.332859911
AllCCS[M+HCOO]-138.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.7423 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.92 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid700.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid308.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid78.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid193.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid48.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid265.9 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 Acid267.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)742.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid666.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid39.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid837.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid188.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid227.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate609.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA419.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water150.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
NereistoxinCN(C)C1CSSC11801.0Standard polar33892256
NereistoxinCN(C)C1CSSC11213.8Standard non polar33892256
NereistoxinCN(C)C1CSSC11228.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Nereistoxin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f6y-9600000000-f81617b88f6695664bbf2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nereistoxin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 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 NMR13C NMR Spectrum (1D, 300 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, 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 NMR13C NMR Spectrum (1D, 800 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 NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C 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 IDNot Available
KEGG Compound IDC11474
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID7521
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 ]