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Showing metabocard for 5H-Pyrrolo[3,2-d]pyrimidine (HMDB0247026)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:02:39 UTC
Update Date2021-09-26 22:56:28 UTC
HMDB IDHMDB0247026
Secondary Accession NumbersNone
Metabolite Identification
Common Name5H-Pyrrolo[3,2-d]pyrimidine
Description5H-Pyrrolo[3,2-d]pyrimidine, also known as pyrrolopyrimidine, belongs to the class of organic compounds known as pyrrolopyrimidines. Pyrrolopyrimidines are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review a significant number of articles have been published on 5H-Pyrrolo[3,2-d]pyrimidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5h-pyrrolo[3,2-d]pyrimidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5H-Pyrrolo[3,2-d]pyrimidine 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 HMDB0247026 (5H-Pyrrolo[3,2-d]pyrimidine)


  Mrv1652309112102022D          

  9 10  0  0  0  0            999 V2000
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
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3D MOL for HMDB0247026 (5H-Pyrrolo[3,2-d]pyrimidine)

HMDB0247026
     RDKit          3D
5H-Pyrrolo[3,2-d]pyrimidine
 14 15  0  0  0  0  0  0  0  0999 V2000
    2.1571   -1.2187   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    0.1076   -0.1326 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590    1.0083   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628    0.5810   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024    1.2577   -0.0439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048    0.3537    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465   -0.9060    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660   -0.7676    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730   -1.6383    0.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739   -1.9272   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    2.0714   -0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911    2.2953   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1717    0.6162    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538   -1.8334    0.2572 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  8  4  1  0
  1 10  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
M  END
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3D SDF for HMDB0247026 (5H-Pyrrolo[3,2-d]pyrimidine)


  Mrv1652309112102022D          

  9 10  0  0  0  0            999 V2000
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247026

> <DATABASE_NAME>
hmdb

> <SMILES>
N1C=CC2=NC=NC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C6H5N3/c1-2-8-6-3-7-4-9-5(1)6/h1-4,8H

> <INCHI_KEY>
KDOPAZIWBAHVJB-UHFFFAOYSA-N

> <FORMULA>
C6H5N3

> <MOLECULAR_WEIGHT>
119.127

> <EXACT_MASS>
119.048347173

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.517279586412364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5H-pyrrolo[3,2-d]pyrimidine

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
0.5343477746666667

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.108962475222256

> <JCHEM_PKA_STRONGEST_BASIC>
2.4088416527129737

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
33.4368

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5H-pyrrolo[3,2-d]pyrimidine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0247026 (5H-Pyrrolo[3,2-d]pyrimidine)

HMDB0247026
     RDKit          3D
5H-Pyrrolo[3,2-d]pyrimidine
 14 15  0  0  0  0  0  0  0  0999 V2000
    2.1571   -1.2187   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    0.1076   -0.1326 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590    1.0083   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628    0.5810   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024    1.2577   -0.0439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048    0.3537    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465   -0.9060    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660   -0.7676    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730   -1.6383    0.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739   -1.9272   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    2.0714   -0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911    2.2953   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1717    0.6162    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538   -1.8334    0.2572 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  8  4  1  0
  1 10  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
M  END
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PDB for HMDB0247026 (5H-Pyrrolo[3,2-d]pyrimidine)

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       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.258  -0.533   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.924  -2.843   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
CONECT    1    2    9                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4    1                                                  
MASTER        0    0    0    0    0    0    0    0    9    0   20    0
END
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3D PDB for HMDB0247026 (5H-Pyrrolo[3,2-d]pyrimidine)

COMPND    HMDB0247026
HETATM    1  C1  UNL     1       2.157  -1.219  -0.015  1.00  0.00           C  
HETATM    2  N1  UNL     1       2.347   0.108  -0.133  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.359   1.008  -0.154  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.063   0.581  -0.050  1.00  0.00           C  
HETATM    5  N2  UNL     1      -1.102   1.258  -0.044  1.00  0.00           N  
HETATM    6  C4  UNL     1      -2.105   0.354   0.082  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.547  -0.906   0.155  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.166  -0.768   0.071  1.00  0.00           C  
HETATM    9  N3  UNL     1       0.873  -1.638   0.087  1.00  0.00           N  
HETATM   10  H1  UNL     1       2.974  -1.927  -0.001  1.00  0.00           H  
HETATM   11  H2  UNL     1       1.563   2.071  -0.251  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.191   2.295  -0.123  1.00  0.00           H  
HETATM   13  H4  UNL     1      -3.172   0.616   0.117  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.054  -1.833   0.257  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5    8
CONECT    5    6   12
CONECT    6    7    7   13
CONECT    7    8   14
CONECT    8    9    9
END
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SMILES for HMDB0247026 (5H-Pyrrolo[3,2-d]pyrimidine)

N1C=CC2=NC=NC=C12
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INCHI for HMDB0247026 (5H-Pyrrolo[3,2-d]pyrimidine)

InChI=1S/C6H5N3/c1-2-8-6-3-7-4-9-5(1)6/h1-4,8H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
PyrrolopyrimidineHMDB
Chemical FormulaC6H5N3
Average Molecular Weight119.127
Monoisotopic Molecular Weight119.048347173
IUPAC Name5H-pyrrolo[3,2-d]pyrimidine
Traditional Name5H-pyrrolo[3,2-d]pyrimidine
CAS Registry NumberNot Available
SMILES
N1C=CC2=NC=NC=C12
InChI Identifier
InChI=1S/C6H5N3/c1-2-8-6-3-7-4-9-5(1)6/h1-4,8H
InChI KeyKDOPAZIWBAHVJB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolopyrimidines. Pyrrolopyrimidines are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolopyrimidines
Sub ClassNot Available
Direct ParentPyrrolopyrimidines
Alternative Parents
Substituents
  • Pyrrolopyrimidine
  • Pyrimidine
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP0.29ALOGPS
logP0.53ChemAxon
logS-0.47ALOGPS
pKa (Strongest Acidic)13.11ChemAxon
pKa (Strongest Basic)2.41ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.57 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.44 m³·mol⁻¹ChemAxon
Polarizability11.52 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-156.1630932474
DeepCCS[M+Na]+130.87830932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20227.4887 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.12 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid608.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid275.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid70.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid184.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid98.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid243.3 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 Acid262.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)280.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid511.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid33.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid607.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid136.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid172.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate454.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA229.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water118.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5H-Pyrrolo[3,2-d]pyrimidineN1C=CC2=NC=NC=C121963.6Standard polar33892256
5H-Pyrrolo[3,2-d]pyrimidineN1C=CC2=NC=NC=C121326.9Standard non polar33892256
5H-Pyrrolo[3,2-d]pyrimidineN1C=CC2=NC=NC=C121401.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5H-Pyrrolo[3,2-d]pyrimidine,1TMS,isomer #1C[Si](C)(C)N1C=CC2=NC=NC=C211505.5Semi standard non polar33892256
5H-Pyrrolo[3,2-d]pyrimidine,1TMS,isomer #1C[Si](C)(C)N1C=CC2=NC=NC=C211492.9Standard non polar33892256
5H-Pyrrolo[3,2-d]pyrimidine,1TMS,isomer #1C[Si](C)(C)N1C=CC2=NC=NC=C212020.8Standard polar33892256
5H-Pyrrolo[3,2-d]pyrimidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=CC2=NC=NC=C211797.9Semi standard non polar33892256
5H-Pyrrolo[3,2-d]pyrimidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=CC2=NC=NC=C211682.6Standard non polar33892256
5H-Pyrrolo[3,2-d]pyrimidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=CC2=NC=NC=C212153.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5H-Pyrrolo[3,2-d]pyrimidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-9700000000-4900d1bf6a00310db2f32021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5H-Pyrrolo[3,2-d]pyrimidine 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 - 5H-Pyrrolo[3,2-d]pyrimidine 10V, Positive-QTOFsplash10-00di-0900000000-ef10496369a91fe7fe112021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5H-Pyrrolo[3,2-d]pyrimidine 20V, Positive-QTOFsplash10-00di-5900000000-3cf970423f963037fabb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5H-Pyrrolo[3,2-d]pyrimidine 40V, Positive-QTOFsplash10-0i2c-9000000000-d89846b5f35f5a7114522021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5H-Pyrrolo[3,2-d]pyrimidine 10V, Negative-QTOFsplash10-014i-0900000000-38ae963283fcac1f0a252021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5H-Pyrrolo[3,2-d]pyrimidine 20V, Negative-QTOFsplash10-014i-0900000000-38ae963283fcac1f0a252021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5H-Pyrrolo[3,2-d]pyrimidine 40V, Negative-QTOFsplash10-014i-2900000000-1af364bab2191ebf4d632021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID501633
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound577022
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 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 ]