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Record Information
Version1.0
Created at2021-01-06 08:47:40 UTC
Updated at2021-07-15 17:42:34 UTC
NP-MRD IDNP0023746
Secondary Accession NumbersNone
Natural Product Identification
Common NameLeucocin C-TA33a
Provided ByNPAtlasNPAtlas Logo
Description Leucocin C-TA33a is found in Leuconostoc mesenteroides. It was first documented in 1998 (PMID: 9611809). Based on a literature review very few articles have been published on Leucocin C-TA33a.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC45H70N16O14S
Average Mass1091.2100 Da
Monoisotopic Mass1090.49781 Da
IUPAC Name(2S)-2-{2-[(2S)-2-[(2R)-3-carbamoyl-2-[(2R)-2,6-diaminohexanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-N-({[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S,2R)-1-carbamoyl-2-hydroxypropyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)butanediamide
Traditional Name(2S)-2-{2-[(2S)-2-[(2R)-3-carbamoyl-2-[(2R)-2,6-diaminohexanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-N-({[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S,2R)-1-carbamoyl-2-hydroxypropyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)succinamide
CAS Registry NumberNot Available
SMILES
CC(C)C(NC(=O)CNC(=O)C(CC(N)=O)NC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CC(N)=O)NC(=O)C(N)CCCCN)C(=O)NC(CC1=CN=CN1)C(=O)NC(CS)C(=O)NC([C@@H](C)O)C(N)=O
InChI Identifier
InChI=1S/C45H70N16O14S/c1-21(2)36(45(75)58-28(13-24-16-51-20-54-24)42(72)59-31(19-76)44(74)61-37(22(3)62)38(50)68)60-35(67)18-53-41(71)29(14-32(48)64)55-34(66)17-52-40(70)27(12-23-7-9-25(63)10-8-23)57-43(73)30(15-33(49)65)56-39(69)26(47)6-4-5-11-46/h7-10,16,20-22,26-31,36-37,62-63,76H,4-6,11-15,17-19,46-47H2,1-3H3,(H2,48,64)(H2,49,65)(H2,50,68)(H,51,54)(H,52,70)(H,53,71)(H,55,66)(H,56,69)(H,57,73)(H,58,75)(H,59,72)(H,60,67)(H,61,74)/t22-,26?,27?,28?,29?,30?,31?,36?,37?/m1/s1
InChI KeyXNHDORMSXNDQMQ-NKHNYZCGSA-N
Spectra
Spectrum TypeDescriptionDepositor IDDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
Species
Species of Origin
Species NameSourceReference
Leuconostoc mesenteroides
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
logP-1.4ALOGPS
logP-10ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)9.33ChemAxon
pKa (Strongest Basic)10.43ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area512.35 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity268.88 m³·mol⁻¹ChemAxon
Polarizability111.39 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78445475
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139583454
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Papathanasopoulos MA, Dykes GA, Revol-Junelles AM, Delfour A, von Holy A, Hastings JW: Sequence and structural relationships of leucocins A-, B- and C-TA33a from Leuconostoc mesenteroides TA33a. Microbiology (Reading). 1998 May;144 ( Pt 5):1343-8. doi: 10.1099/00221287-144-5-1343. [PubMed:9611809 ]