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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:42:26 UTC
Update Date2022-03-07 02:54:57 UTC
HMDB IDHMDB0036552
Secondary Accession Numbers
  • HMDB36552
Metabolite Identification
Common NameCyclolinopeptide I
DescriptionCyclolinopeptide I belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Cyclolinopeptide I has been detected, but not quantified in, several different foods, such as black tea, fats and oils, teas (Camellia sinensis), herbal tea, and flaxseeds (Linum usitatissimum). This could make cyclolinopeptide I a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyclolinopeptide I.
Structure
Data?1563862888
Synonyms
ValueSource
(3S,6S,9S,12S,15S,18S,21S,26AS)-3,6-dibenzyl-1,4,7,10,13,16,19-heptahydroxy-9-[(1H-indol-3-yl)methyl]-21-(2-methanesulphinylethyl)-18-(2-methylpropyl)-15-[2-(methylsulphanyl)ethyl]-12-(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,22H,24H,25H,26H,26ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-22-oneHMDB
Chemical FormulaC55H73N9O9S2
Average Molecular Weight1068.353
Monoisotopic Molecular Weight1067.497266359
IUPAC Name(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-21-(2-methanesulfinylethyl)-18-(2-methylpropyl)-15-[2-(methylsulfanyl)ethyl]-12-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone
Traditional Name(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-12-isopropyl-21-(2-methanesulfinylethyl)-18-(2-methylpropyl)-15-[2-(methylsulfanyl)ethyl]-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone
CAS Registry NumberNot Available
SMILES
CSCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCS(C)=O)NC(=O)[C@H](CC(C)C)NC1=O)C(C)C
InChI Identifier
InChI=1S/C55H73N9O9S2/c1-33(2)28-42-49(66)58-41(24-27-75(6)73)55(72)64-25-15-22-46(64)53(70)62-44(30-36-18-11-8-12-19-36)51(68)60-43(29-35-16-9-7-10-17-35)50(67)61-45(31-37-32-56-39-21-14-13-20-38(37)39)52(69)63-47(34(3)4)54(71)57-40(23-26-74-5)48(65)59-42/h7-14,16-21,32-34,40-47,56H,15,22-31H2,1-6H3,(H,57,71)(H,58,66)(H,59,65)(H,60,68)(H,61,67)(H,62,70)(H,63,69)/t40-,41-,42-,43-,44-,45-,46-,47-,75?/m0/s1
InChI KeyGJIDPIIOUZERFG-ONEWMBNISA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Cyclic alpha peptide
  • Macrolactam
  • Alpha-amino acid or derivatives
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Monocyclic benzene moiety
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Lactam
  • Secondary carboxylic acid amide
  • Sulfoxide
  • Dialkylthioether
  • Organoheterocyclic compound
  • Azacycle
  • Sulfenyl compound
  • Sulfinyl compound
  • Thioether
  • Organic oxygen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • 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 Solubility0.028 g/LALOGPS
logP2.66ALOGPS
logP2.12ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)11.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area256.87 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity289.62 m³·mol⁻¹ChemAxon
Polarizability113.26 ųChemAxon
Number of Rings6ChemAxon
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-2H]-341.5630932474
DeepCCS[M+Na]+315.33630932474
AllCCS[M+H]+333.232859911
AllCCS[M+H-H2O]+333.632859911
AllCCS[M+NH4]+332.732859911
AllCCS[M+Na]+332.632859911
AllCCS[M-H]-196.632859911
AllCCS[M+Na-2H]-202.132859911
AllCCS[M+HCOO]-208.032859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide I 10V, Negative-QTOFsplash10-03dj-9000000001-7038097f5e9865c5d0562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide I 20V, Negative-QTOFsplash10-03di-9000000000-1ae75bccb206052291aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide I 40V, Negative-QTOFsplash10-03di-9000000000-1bcc2e9aba61e59ccab32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide I 10V, Positive-QTOFsplash10-0gb9-9000000000-7cb0d8ac6940e3ff8fbd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide I 20V, Positive-QTOFsplash10-0uxr-9000000001-cf29edde9129f025f8682017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide I 40V, Positive-QTOFsplash10-0uec-9200000004-ec209a962f47157dc7912017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide I 10V, Positive-QTOFsplash10-014i-9000000000-51a1a25a7b2bdb6d8d982021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide I 20V, Positive-QTOFsplash10-014i-9100000002-585f3322d018eb926d2f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide I 40V, Positive-QTOFsplash10-03di-9200000000-83573a9a0b9a32426f792021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide I 10V, Negative-QTOFsplash10-014i-9000000000-8418cd8cde3981ff36632021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide I 20V, Negative-QTOFsplash10-014i-9100000012-eb3b7010f87ea88994762021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide I 40V, Negative-QTOFsplash10-003u-3900000030-fb79c65680851540bcf22021-09-24Wishart 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 IDFDB015455
KNApSAcK IDC00027048
Chemspider ID552656
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound636981
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .