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Record Information
Version2.0
Created at2021-01-05 23:13:46 UTC
Updated at2021-07-15 17:15:54 UTC
NP-MRD IDNP0013945
Secondary Accession NumbersNone
Natural Product Identification
Common NameMevalagmapeptide
Provided ByNPAtlasNPAtlas Logo
Description Mevalagmapeptide is found in Xenorhabdus doucetiae. Mevalagmapeptide was first documented in 2015 (PMID: 25826784). Based on a literature review very few articles have been published on (2S)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[(4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl]-2-methylpropyl]-C-hydroxycarbonimidoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl]-3-methyl-2-(methylamino)butanimidic acid (PMID: 28702004).
Structure
Thumb
Synonyms
ValueSource
(2S)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[(4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl]-2-methylpropyl]-C-hydroxycarbonimidoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl]-3-methyl-2-(methylamino)butanimidateGenerator
Chemical FormulaC33H65N9O5
Average Mass667.9410 Da
Monoisotopic Mass667.51087 Da
IUPAC Name(2S)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl]-3-methyl-2-(methylamino)butanamide
Traditional Name(2S)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl]-3-methyl-2-(methylamino)butanamide
CAS Registry NumberNot Available
SMILES
CN[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCCCCN=C(N)N
InChI Identifier
InChI=1S/C33H65N9O5/c1-18(2)23(36-11)29(44)40-25(20(5)6)31(46)42(13)27(22(9)10)32(47)41(12)26(21(7)8)30(45)39-24(19(3)4)28(43)37-16-14-15-17-38-33(34)35/h18-27,36H,14-17H2,1-13H3,(H,37,43)(H,39,45)(H,40,44)(H4,34,35,38)/t23-,24-,25-,26-,27-/m0/s1
InChI KeyPFGLCBILHVLCQP-IRGGMKSGSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Xenorhabdus doucetiaeNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2ALOGPS
logP1.18ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)12.34ChemAxon
pKa (Strongest Basic)11.25ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area204.35 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity183.83 m³·mol⁻¹ChemAxon
Polarizability76.45 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA008796
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78439703
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73332828
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Bode E, Brachmann AO, Kegler C, Simsek R, Dauth C, Zhou Q, Kaiser M, Klemmt P, Bode HB: Simple "on-demand" production of bioactive natural products. Chembiochem. 2015 May 4;16(7):1115-9. doi: 10.1002/cbic.201500094. Epub 2015 Mar 31. [PubMed:25826784 ]
  2. Muangpat P, Yooyangket T, Fukruksa C, Suwannaroj M, Yimthin T, Sitthisak S, Chantratita N, Vitta A, Tobias NJ, Bode HB, Thanwisai A: Screening of the Antimicrobial Activity against Drug Resistant Bacteria of Photorhabdus and Xenorhabdus Associated with Entomopathogenic Nematodes from Mae Wong National Park, Thailand. Front Microbiol. 2017 Jun 28;8:1142. doi: 10.3389/fmicb.2017.01142. eCollection 2017. [PubMed:28702004 ]