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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 06:35:41 UTC
Update Date2021-10-01 19:47:15 UTC
HMDB IDHMDB0249742
Secondary Accession NumbersNone
Metabolite Identification
Common NameCDP-1
Description2-[(2-{[2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-amino-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxyethylidene)amino]-5-carbamimidamidopentanoic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on 2-[(2-{[2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-amino-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxyethylidene)amino]-5-carbamimidamidopentanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cdp-1 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically CDP-1 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
Thumb
Synonyms
ValueSource
2-[(2-{[2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-amino-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxyethylidene)amino]-5-carbamimidamidopentanoateGenerator
Chemical FormulaC76H130N32O16
Average Molecular Weight1748.084
Monoisotopic Molecular Weight1747.034256234
IUPAC Name2-[(2-{[2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-amino-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxyethylidene)amino]-5-carbamimidamidopentanoic acid
Traditional Name2-[(2-{[2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-amino-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxyethylidene)amino]-5-carbamimidamidopentanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)CC(N=C(O)C(CCCNC(N)=N)N=C(O)CN=C(O)CN=C(O)C(N)CCCNC(N)=N)C(O)=NC(CC1=CC=C(O)C=C1)C(O)=NC(CCCNC(N)=N)C(O)=NC(CCCNC(N)=N)C(O)=NC(CCCNC(N)=N)C(O)=NC(CC1=CC=CC=C1)C(O)=NC(C(C)C)C(O)=NC(C(C)C)C(O)=NCC(O)=NC(CCCNC(N)=N)C(O)=O
InChI Identifier
InChI=1S/C76H130N32O16/c1-40(2)34-52(104-61(114)47(19-11-29-91-72(80)81)99-56(111)38-96-55(110)37-97-60(113)46(77)18-10-28-90-71(78)79)65(118)106-53(36-44-24-26-45(109)27-25-44)66(119)103-49(21-13-31-93-74(84)85)63(116)101-48(20-12-30-92-73(82)83)62(115)102-50(22-14-32-94-75(86)87)64(117)105-54(35-43-16-8-7-9-17-43)67(120)107-59(42(5)6)69(122)108-58(41(3)4)68(121)98-39-57(112)100-51(70(123)124)23-15-33-95-76(88)89/h7-9,16-17,24-27,40-42,46-54,58-59,109H,10-15,18-23,28-39,77H2,1-6H3,(H,96,110)(H,97,113)(H,98,121)(H,99,111)(H,100,112)(H,101,116)(H,102,115)(H,103,119)(H,104,114)(H,105,117)(H,106,118)(H,107,120)(H,108,122)(H,123,124)(H4,78,79,90)(H4,80,81,91)(H4,82,83,92)(H4,84,85,93)(H4,86,87,94)(H4,88,89,95)
InChI KeyLGSYJFQYQJHDPI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • Arginine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Amphetamine or derivatives
  • Alpha-amino acid or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Amino acid
  • Guanidine
  • Amino acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Imine
  • Carbonyl group
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Not 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
logP10(0.13) g/LALOGPS
logP10(-1.9) g/LChemAxon
logS10(-4.3) g/LALOGPS
pKa (Strongest Acidic)3.12ChemAxon
pKa (Strongest Basic)12.77ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count48ChemAxon
Hydrogen Donor Count34ChemAxon
Polar Surface Area878.62 ŲChemAxon
Rotatable Bond Count59ChemAxon
Refractivity522.1 m³·mol⁻¹ChemAxon
Polarizability187.33 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra

NMR Spectra

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

Only showing the first 10 proteins. There are 15 proteins in total.

Enzymes

General function:
Involved in transferase activity, transferring phosphorus-containing groups
Specific function:
Provides CDP-diacylglycerol an important precursor for the synthesis of phosphatidylinositol, phosphatidylglycerol, and cardiolipin.
Gene Name:
CDS2
Uniprot ID:
O95674
Molecular weight:
51417.5
General function:
Involved in transferase activity, transferring phosphorus-containing groups
Specific function:
Provides CDP-diacylglycerol an important precursor for the synthesis of phosphatidylinositol (PtdIns), phosphatidylglycerol, and cardiolipin. Overexpression may amplify cellular signaling responses from cytokines. May also play an important role in the signal transduction mechanism of retina and neural cells.
Gene Name:
CDS1
Uniprot ID:
Q92903
Molecular weight:
53303.57
General function:
Involved in phosphotransferase activity, for other substituted phosphate groups
Specific function:
Catalyzes the biosynthesis of phosphatidylinositol (PtdIns) as well as PtdIns:inositol exchange reaction. May thus act to reduce an excessive cellular PtdIns content. The exchange activity is due to the reverse reaction of PtdIns synthase and is dependent on CMP, which is tightly bound to the enzyme.
Gene Name:
CDIPT
Uniprot ID:
O14735
Molecular weight:
23538.47
General function:
Involved in phosphotransferase activity, for other substituted phosphate groups
Specific function:
Catalyzes the reversible phosphatidyl group transfer from one phosphatidylglycerol molecule to another to form cardiolipin (CL) (diphosphatidylglycerol) and glycerol.
Gene Name:
CRLS1
Uniprot ID:
Q9UJA2
Molecular weight:
22583.205
General function:
Involved in phosphotransferase activity, for other substituted phosphate groups
Specific function:
Functions in the biosynthesis of the anionic phospholipids phosphatidylglycerol and cardiolipin (By similarity).
Gene Name:
PGS1
Uniprot ID:
Q32NB8
Molecular weight:
62729.745
General function:
Not Available
Specific function:
Catalyzes the conjugation of the 1'-hydroxyl group of D-myo-inositol-3-phosphate (also named L-myo-inositol-1-phosphate) with a lipid tail of cytidine diphosphate diacylglycerol (CDP-DAG), forming phosphatidylinositol phosphate (PIP) and CMP. PIP is a precursor of phosphatidylinositol (PI) which is an essential lipid required for cell wall formation.
Gene Name:
(GENBANK) CDP-DIACYLGLYCEROL--GLYCEROL-3-PHOSPHATE 3-PHOSPHATIDYLTRANSFERASE
Uniprot ID:
Q6A8U1
Molecular weight:
22324.09
General function:
Not Available
Specific function:
This protein catalyzes the committed step to the synthesis of the acidic phospholipids.
Gene Name:
PGSA
Uniprot ID:
A1AC64
Molecular weight:
20700.395
General function:
Not Available
Specific function:
This protein catalyzes the committed step to the synthesis of the acidic phospholipids.
Gene Name:
PGSA
Uniprot ID:
Q5PI18
Molecular weight:
20730.485
General function:
Not Available
Specific function:
Not Available
Gene Name:
PSSA
Uniprot ID:
Q9ZM68
Molecular weight:
26603.65
General function:
Not Available
Specific function:
Not Available
Gene Name:
CDSA
Uniprot ID:
Q4L5W3
Molecular weight:
29031.995

Only showing the first 10 proteins. There are 15 proteins in total.