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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:21:15 UTC
Update Date2022-03-07 02:56:01 UTC
HMDB IDHMDB0039005
Secondary Accession Numbers
  • HMDB39005
Metabolite Identification
Common NameHv-NCC-1
DescriptionHv-NCC-1 belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next. Hv-NCC-1 has been detected, but not quantified in, brassicas. This could make HV-NCC-1 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Hv-NCC-1.
Structure
Data?1563863295
Synonyms
ValueSource
3-(5-{[4-(1,2-dihydroxyethyl)-5-hydroxy-3-methyl-2H-pyrrol-2-yl]methyl}-2-(2-{[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl}-5-(methoxycarbonyl)-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrol-6-yl)-4-methyl-1H-pyrrol-3-yl)propanoateHMDB
Chemical FormulaC35H42N4O10
Average Molecular Weight678.7288
Monoisotopic Molecular Weight678.290093584
IUPAC Name3-(5-{[4-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-2-(2-{[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl}-5-(methoxycarbonyl)-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrol-6-yl)-4-methyl-1H-pyrrol-3-yl)propanoic acid
Traditional Name3-(5-{[4-(1,2-dihydroxyethyl)-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl}-2-(2-{[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl}-5-(methoxycarbonyl)-3-methyl-4-oxo-1H,5H,6H-cyclopenta[b]pyrrol-6-yl)-4-methyl-1H-pyrrol-3-yl)propanoic acid
CAS Registry Number135972-64-4
SMILES
COC(=O)C1C(C2=C(CCC(O)=O)C(C)=C(CC3NC(=O)C(C(O)CO)=C3C)N2)C2=C(C(C)=C(CC3=C(CCO)C(C)=C(N3)C=O)N2)C1=O
InChI Identifier
InChI=1S/C35H42N4O10/c1-14-18(8-9-40)23(36-24(14)12-41)11-21-17(4)28-32(38-21)29(30(33(28)46)35(48)49-5)31-19(6-7-26(44)45)15(2)20(37-31)10-22-16(3)27(25(43)13-42)34(47)39-22/h12,22,25,29-30,36-38,40,42-43H,6-11,13H2,1-5H3,(H,39,47)(H,44,45)
InChI KeyINOJDBSSBUQCKE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrapyrroles and derivatives
Sub ClassNot Available
Direct ParentTetrapyrroles and derivatives
Alternative Parents
Substituents
  • Tetrapyrrole skeleton
  • Aryl ketone
  • Aryl alkyl ketone
  • Aryl-aldehyde
  • Dicarboxylic acid or derivatives
  • Substituted pyrrole
  • 1,3-dicarbonyl compound
  • Vinylogous amide
  • Heteroaromatic compound
  • Methyl ester
  • Pyrroline
  • Pyrrole
  • Carboxamide group
  • Carboxylic acid ester
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Ketone
  • Lactam
  • Azacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Primary alcohol
  • Alcohol
  • Aldehyde
  • Organic nitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
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
Water Solubility0.054 g/LALOGPS
logP1.83ALOGPS
logP0.44ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)3.94ChemAxon
pKa (Strongest Basic)1.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area234.9 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity180.96 m³·mol⁻¹ChemAxon
Polarizability72.06 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+257.2731661259
DarkChem[M-H]-243.85731661259
DeepCCS[M+H]+252.18630932474
DeepCCS[M-H]-250.29630932474
DeepCCS[M-2H]-283.53530932474
DeepCCS[M+Na]+257.86130932474
AllCCS[M+H]+255.732859911
AllCCS[M+H-H2O]+254.732859911
AllCCS[M+NH4]+256.632859911
AllCCS[M+Na]+256.932859911
AllCCS[M-H]-258.532859911
AllCCS[M+Na-2H]-262.932859911
AllCCS[M+HCOO]-267.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hv-NCC-1COC(=O)C1C(C2=C(CCC(O)=O)C(C)=C(CC3NC(=O)C(C(O)CO)=C3C)N2)C2=C(C(C)=C(CC3=C(CCO)C(C)=C(N3)C=O)N2)C1=O6034.9Standard polar33892256
Hv-NCC-1COC(=O)C1C(C2=C(CCC(O)=O)C(C)=C(CC3NC(=O)C(C(O)CO)=C3C)N2)C2=C(C(C)=C(CC3=C(CCO)C(C)=C(N3)C=O)N2)C1=O4142.0Standard non polar33892256
Hv-NCC-1COC(=O)C1C(C2=C(CCC(O)=O)C(C)=C(CC3NC(=O)C(C(O)CO)=C3C)N2)C2=C(C(C)=C(CC3=C(CCO)C(C)=C(N3)C=O)N2)C1=O5989.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_1_8) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_17) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hv-NCC-1 10V, Positive-QTOFsplash10-03fu-0000009000-0754641724bfa4e7f0642016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hv-NCC-1 20V, Positive-QTOFsplash10-03xu-1000009000-7782d1a382beea2d97f52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hv-NCC-1 40V, Positive-QTOFsplash10-0w2l-4000294000-ac7adc241324c95a13672016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hv-NCC-1 10V, Negative-QTOFsplash10-056r-1000009000-b8213b2b358e243e6e1b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hv-NCC-1 20V, Negative-QTOFsplash10-0ara-3000039000-cbdb3b5e483dfe971e9a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hv-NCC-1 40V, Negative-QTOFsplash10-0a4u-6010091000-61a26df1efc5f2ffe1812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hv-NCC-1 10V, Positive-QTOFsplash10-01tc-0000009000-88a4a1d6a638e94432a62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hv-NCC-1 20V, Positive-QTOFsplash10-0gyo-0101009000-7f535161c5f470e416d12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hv-NCC-1 40V, Positive-QTOFsplash10-004i-0040098000-4ffed281dfd391984c742021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hv-NCC-1 10V, Negative-QTOFsplash10-004i-0000019000-abccbd7e6134941351ba2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hv-NCC-1 20V, Negative-QTOFsplash10-0ftr-0000059000-5192ffa2a6be2f2f6e932021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hv-NCC-1 40V, Negative-QTOFsplash10-00vi-1070279000-e32365c466a7a6caba5b2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB019881
KNApSAcK IDC00057036
Chemspider ID35014711
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15088501
PDB IDNot Available
ChEBI ID168498
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.. .