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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:30:42 UTC
Update Date2022-03-07 02:55:41 UTC
HMDB IDHMDB0038229
Secondary Accession Numbers
  • HMDB38229
Metabolite Identification
Common NameBn-NCC-1
DescriptionBn-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. Bn-NCC-1 has been detected, but not quantified in, brassicas. This could make BN-NCC-1 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Bn-NCC-1.
Structure
Thumb
Synonyms
ValueSource
2-[(3-{2-[(2-carboxyacetyl)oxy]ethyl}-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrole-5-carboxylateHMDB
Chemical FormulaC37H40N4O11
Average Molecular Weight716.7337
Monoisotopic Molecular Weight716.269358142
IUPAC Name2-[(3-{2-[(2-carboxyacetyl)oxy]ethyl}-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrole-5-carboxylic acid
Traditional Name2-[(3-{2-[(2-carboxyacetyl)oxy]ethyl}-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-1H,5H,6H-cyclopenta[b]pyrrole-5-carboxylic acid
CAS Registry Number152571-56-7
SMILES
CC1=C(C=C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)C1C(C(O)=O)C(=O)C2=C1NC(CC1=C(CCOC(=O)CC(O)=O)C(C)=C(N1)C=O)=C2C
InChI Identifier
InChI=1S/C37H40N4O11/c1-6-19-15(2)23(41-36(19)49)11-22-17(4)21(7-8-27(43)44)33(39-22)31-32(37(50)51)35(48)30-18(5)24(40-34(30)31)12-25-20(16(3)26(14-42)38-25)9-10-52-29(47)13-28(45)46/h6,14,23,31-32,38-40H,1,7-13H2,2-5H3,(H,41,49)(H,43,44)(H,45,46)(H,50,51)
InChI KeyGVQYIMKPSDOTAH-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
  • Tetracarboxylic acid or derivatives
  • Aryl ketone
  • Aryl alkyl ketone
  • Aryl-aldehyde
  • Substituted pyrrole
  • 1,3-dicarbonyl compound
  • Pyrrole
  • Pyrroline
  • Heteroaromatic compound
  • Vinylogous amide
  • Carboxamide group
  • Carboxylic acid ester
  • Ketone
  • Lactam
  • Secondary carboxylic acid amide
  • Azacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
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 Solubility0.02 g/LALOGPS
logP2.52ALOGPS
logP2.68ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)3.51ChemAxon
pKa (Strongest Basic)1.69ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area248.81 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity188.59 m³·mol⁻¹ChemAxon
Polarizability75.04 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
DeepCCS[M+H]+253.30630932474
DeepCCS[M-H]-251.48230932474
DeepCCS[M-2H]-285.10130932474
DeepCCS[M+Na]+258.91230932474
AllCCS[M+H]+262.932859911
AllCCS[M+H-H2O]+262.132859911
AllCCS[M+NH4]+263.632859911
AllCCS[M+Na]+263.832859911
AllCCS[M-H]-262.532859911
AllCCS[M+Na-2H]-266.932859911
AllCCS[M+HCOO]-271.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Bn-NCC-1CC1=C(C=C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)C1C(C(O)=O)C(=O)C2=C1NC(CC1=C(CCOC(=O)CC(O)=O)C(C)=C(N1)C=O)=C2C6880.5Standard polar33892256
Bn-NCC-1CC1=C(C=C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)C1C(C(O)=O)C(=O)C2=C1NC(CC1=C(CCOC(=O)CC(O)=O)C(C)=C(N1)C=O)=C2C3780.9Standard non polar33892256
Bn-NCC-1CC1=C(C=C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)C1C(C(O)=O)C(=O)C2=C1NC(CC1=C(CCOC(=O)CC(O)=O)C(C)=C(N1)C=O)=C2C6165.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Bn-NCC-1 GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fs-4301029000-787a3e2a8e4fc95cda562017-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bn-NCC-1 GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bn-NCC-1 GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bn-NCC-1 GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bn-NCC-1 GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bn-NCC-1 GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bn-NCC-1 GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bn-NCC-1 GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bn-NCC-1 GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bn-NCC-1 GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bn-NCC-1 GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bn-NCC-1 GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bn-NCC-1 GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bn-NCC-1 GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bn-NCC-1 GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bn-NCC-1 GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bn-NCC-1 GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bn-NCC-1 GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bn-NCC-1 GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bn-NCC-1 GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bn-NCC-1 GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bn-NCC-1 GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bn-NCC-1 GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bn-NCC-1 GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bn-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 - Bn-NCC-1 10V, Positive-QTOFsplash10-00l2-1000009100-400cc11d1a516aa4575a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bn-NCC-1 20V, Positive-QTOFsplash10-0h5k-2000019000-17bc0b3d1f570e0b26b32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bn-NCC-1 40V, Positive-QTOFsplash10-0hh0-3001039000-e9cb4dc4724d19c43c0b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bn-NCC-1 10V, Negative-QTOFsplash10-00yi-4000009300-60b0d5254b6ca116db7f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bn-NCC-1 20V, Negative-QTOFsplash10-0ugi-4300019000-e2776cdb5159559f5e172016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bn-NCC-1 40V, Negative-QTOFsplash10-0zgl-9300032000-b17b02aca2bf2475f0022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bn-NCC-1 10V, Negative-QTOFsplash10-002u-0000695100-284dd9ddf877806089dd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bn-NCC-1 20V, Negative-QTOFsplash10-0a4u-7000095000-9921b6d158d7f548331b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bn-NCC-1 40V, Negative-QTOFsplash10-0006-9170181000-67742f12ba076cf9c1902021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bn-NCC-1 10V, Positive-QTOFsplash10-014j-1000039500-bcfad3df97d018089d0f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bn-NCC-1 20V, Positive-QTOFsplash10-02td-1150129200-f520a49309e466fc2a262021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bn-NCC-1 40V, Positive-QTOFsplash10-0089-1014059100-1570db60ab030dab264c2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB017474
KNApSAcK IDNot Available
Chemspider ID35014542
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752318
PDB IDNot Available
ChEBI ID168525
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.. .