Hmdb loader

Showing metabocard for Bovinocidin (HMDB0034259)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 19:03:47 UTC
Update Date2023-02-21 17:24:07 UTC
HMDB IDHMDB0034259
Secondary Accession Numbers
  • HMDB34259
Metabolite Identification
Common NameBovinocidin
DescriptionBovinocidin, also known as 3-nitropropanoate, belongs to the class of organic compounds known as c-nitro compounds. C-nitro compounds are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon. Bovinocidin exists in all living organisms, ranging from bacteria to humans. Bovinocidin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Bovinocidin.
Structure
Data?1677000247
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034259 (Bovinocidin)

Structure #1
  Mrv0541 02241207072D          

  8  7  0  0  0  0            999 V2000
    1.5395    0.4125    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
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0034259 (Bovinocidin)

HMDB0034259
     RDKit          3D
Bovinocidin
 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4688   -1.0250   -0.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550   -0.3976   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569    0.2818    0.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -0.4490   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705    0.3261    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149    0.1914   -0.0931 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.7225    1.1390   -0.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -1.0708   -0.1723 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.4670    1.2415    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601   -0.0636   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257   -1.5110   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710   -0.0743    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144    1.4114    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
M  CHG  2   6   1   8  -1
M  END
Download

3D SDF for HMDB0034259 (Bovinocidin)

Structure #1
  Mrv0541 02241207072D          

  8  7  0  0  0  0            999 V2000
    1.5395    0.4125    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
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034259

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCN(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)

> <INCHI_KEY>
WBLZUCOIBUDNBV-UHFFFAOYSA-N

> <FORMULA>
C3H5NO4

> <MOLECULAR_WEIGHT>
119.0761

> <EXACT_MASS>
119.021857653

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
9.417210188869682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-nitropropanoic acid

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-0.2654693123333335

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.912571711930665

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.300674323998965

> <JCHEM_POLAR_SURFACE_AREA>
83.12

> <JCHEM_REFRACTIVITY>
23.3716

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-nitropropionic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034259 (Bovinocidin)

HMDB0034259
     RDKit          3D
Bovinocidin
 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4688   -1.0250   -0.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550   -0.3976   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569    0.2818    0.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -0.4490   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705    0.3261    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149    0.1914   -0.0931 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.7225    1.1390   -0.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -1.0708   -0.1723 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.4670    1.2415    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601   -0.0636   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257   -1.5110   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710   -0.0743    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144    1.4114    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
M  CHG  2   6   1   8  -1
M  END
Download

PDB for HMDB0034259 (Bovinocidin)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.206   0.770   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0       5.541   0.770   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.207  -1.540   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.127   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.206   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2    7    8                                                  
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    4                                                            
CONECT    8    4                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
Download

3D PDB for HMDB0034259 (Bovinocidin)

COMPND    HMDB0034259
HETATM    1  O1  UNL     1       2.469  -1.025  -0.823  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.655  -0.398  -0.103  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.157   0.282   0.992  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.241  -0.449  -0.501  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.671   0.326   0.410  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.015   0.191  -0.093  1.00  0.00           N1+
HETATM    7  O3  UNL     1      -2.723   1.139  -0.453  1.00  0.00           O  
HETATM    8  O4  UNL     1      -2.530  -1.071  -0.172  1.00  0.00           O1-
HETATM    9  H1  UNL     1       2.467   1.241   0.891  1.00  0.00           H  
HETATM   10  H2  UNL     1       0.160  -0.064  -1.538  1.00  0.00           H  
HETATM   11  H3  UNL     1      -0.126  -1.511  -0.484  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.671  -0.074   1.443  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.414   1.411   0.431  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    9
CONECT    4    5   10   11
CONECT    5    6   12   13
CONECT    6    7    7    8
END
Download

SMILES for HMDB0034259 (Bovinocidin)

OC(=O)CCN(=O)=O
Download

INCHI for HMDB0034259 (Bovinocidin)

InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Nitropropionic acidChEBI
beta-Nitropropanoic acidChEBI
beta-Nitropropionic acidChEBI
3-NitropropanoateKegg
3-NitropropionateGenerator
b-NitropropanoateGenerator
b-Nitropropanoic acidGenerator
beta-NitropropanoateGenerator
Β-nitropropanoateGenerator
Β-nitropropanoic acidGenerator
b-NitropropionateGenerator
b-Nitropropionic acidGenerator
beta-NitropropionateGenerator
Β-nitropropionateGenerator
Β-nitropropionic acidGenerator
3-Nitropropanoic acidGenerator
3-nitro-1-PropionateHMDB
3-nitro-Propanoic acidHMDB
3-nitro-Propionic acidHMDB
3-Nitropropionic acid, 8ciHMDB
3-NP acidHMDB, MeSH
3-NPAHMDB
504-88-1 (FREE acid)HMDB
beta -Nitropropionic acidHMDB
BNPHMDB
Hiptagenic acidHMDB
Nitropropionic acid, betaHMDB
NSC 64266HMDB
Propanoic acid, 3-nitro- (9ci)HMDB
Propionate 3-nitronateMeSH, HMDB
BovinocidinChEBI
Chemical FormulaC3H5NO4
Average Molecular Weight119.0761
Monoisotopic Molecular Weight119.021857653
IUPAC Name3-nitropropanoic acid
Traditional Nameβ-nitropropionic acid
CAS Registry Number504-88-1
SMILES
OC(=O)CCN(=O)=O
InChI Identifier
InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)
InChI KeyWBLZUCOIBUDNBV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as c-nitro compounds. C-nitro compounds are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon.
KingdomOrganic compounds
Super ClassOrganic 1,3-dipolar compounds
ClassAllyl-type 1,3-dipolar organic compounds
Sub ClassOrganic nitro compounds
Direct ParentC-nitro compounds
Alternative Parents
Substituents
  • C-nitro compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point64 - 65 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility13.6 g/LALOGPS
logP-0.73ALOGPS
logP-0.27ChemAxon
logS-0.94ALOGPS
pKa (Strongest Acidic)3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area83.12 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity23.37 m³·mol⁻¹ChemAxon
Polarizability9.42 ųChemAxon
Number of Rings0ChemAxon
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]+123.88931661259
DarkChem[M-H]-118.21731661259
DeepCCS[M+H]+123.17430932474
DeepCCS[M-H]-120.37330932474
DeepCCS[M-2H]-156.75930932474
DeepCCS[M+Na]+131.46130932474
AllCCS[M+H]+127.832859911
AllCCS[M+H-H2O]+123.632859911
AllCCS[M+NH4]+131.732859911
AllCCS[M+Na]+132.832859911
AllCCS[M-H]-122.932859911
AllCCS[M+Na-2H]-126.132859911
AllCCS[M+HCOO]-129.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.39 minutes32390414
Predicted by Siyang on May 30, 20229.5467 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.58 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid136.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1037.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid354.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid98.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid233.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid68.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid290.2 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 Acid331.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)192.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid667.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid211.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid966.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid239.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid301.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate682.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA283.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water291.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
BovinocidinOC(=O)CCN(=O)=O2175.6Standard polar33892256
BovinocidinOC(=O)CCN(=O)=O938.5Standard non polar33892256
BovinocidinOC(=O)CCN(=O)=O1061.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Bovinocidin,1TMS,isomer #1C[Si](C)(C)OC(=O)CC[N+](=O)[O-]1135.0Semi standard non polar33892256
Bovinocidin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC[N+](=O)[O-]1386.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Bovinocidin GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9100000000-c84646547cc314df783e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bovinocidin GC-MS (1 TMS) - 70eV, Positivesplash10-00fr-9500000000-ff7957d32f819292d6442017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bovinocidin 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 - Bovinocidin 10V, Positive-QTOFsplash10-05fr-2900000000-b06f8e6c082d20a54d6e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bovinocidin 20V, Positive-QTOFsplash10-000i-9100000000-08c8f64733feed89812a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bovinocidin 40V, Positive-QTOFsplash10-0bti-9000000000-ef962de7ab2944fcaa9f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bovinocidin 10V, Negative-QTOFsplash10-0udr-7900000000-d8fc1c7d184d25bb9c5b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bovinocidin 20V, Negative-QTOFsplash10-0uki-9500000000-9efcc70c860c5ed1033a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bovinocidin 40V, Negative-QTOFsplash10-0a4r-9000000000-28a52986668d447dc00b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bovinocidin 10V, Positive-QTOFsplash10-00di-9700000000-7764bae0c8f7785cb8ee2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bovinocidin 20V, Positive-QTOFsplash10-05fu-9000000000-39537a3c0fd0f755292a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bovinocidin 40V, Positive-QTOFsplash10-0a6u-9000000000-94855126f2f5e14340d12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bovinocidin 10V, Negative-QTOFsplash10-00r2-9700000000-171d4328fbe5a0ba1cb42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bovinocidin 20V, Negative-QTOFsplash10-0002-9100000000-17277526de0706b5782c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bovinocidin 40V, Negative-QTOFsplash10-0002-9000000000-a0441e6336543cb884232021-09-24Wishart 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

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 Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified36.61(48.27) uMAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified154.62(159.64) uMAdult (>18 years old)BothHeart failure with preserved ejection fraction details
BloodDetected and Quantified367.5(306.25) uMAdult (>18 years old)BothHeart failure with reduced ejection fraction details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012579
KNApSAcK IDC00018684
Chemspider ID1615
KEGG Compound IDC05669
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1678
PDB IDNot Available
ChEBI ID16348
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .