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Record Information
Version1.0
Created at2021-01-06 05:53:59 UTC
Updated at2021-07-15 17:33:46 UTC
NP-MRD IDNP0020476
Secondary Accession NumbersNone
Natural Product Identification
Common NameMicrocolin E
Provided ByNPAtlasNPAtlas Logo
Description Microcolin E is found in Moorea producens. It was first documented in 2019 (PMID: 31468974). Based on a literature review very few articles have been published on (2S)-N-[(1S,2R)-2-(acetyloxy)-1-{methyl[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxo-2,5-dihydro-1H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl}propyl]-4-methyl-2-[(2R,4R)-N,2,4-trimethyloctanamido]pent-3-enimidic acid.
Structure
Thumb
Synonyms
ValueSource
(2S)-N-[(1S,2R)-2-(Acetyloxy)-1-{methyl[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxo-2,5-dihydro-1H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl}propyl]-4-methyl-2-[(2R,4R)-N,2,4-trimethyloctanamido]pent-3-enimidateGenerator
Chemical FormulaC39H63N5O8
Average Mass729.9600 Da
Monoisotopic Mass729.46766 Da
IUPAC Name(1S,2R)-1-[(2S)-4-methyl-2-[(2R,4R)-N,2,4-trimethyloctanamido]pent-3-enamido]-1-{methyl[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxo-2,5-dihydro-1H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl}propan-2-yl acetate
Traditional Name(1S,2R)-1-[(2S)-4-methyl-2-[(2R,4R)-N,2,4-trimethyloctanamido]pent-3-enamido]-1-{methyl[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl}propan-2-yl acetate
CAS Registry NumberNot Available
SMILES
CCCC[C@@H](C)C[C@@H](C)C(=O)N(C)[C@@H](C=C(C)C)C(=O)N[C@@H]([C@@H](C)OC(C)=O)C(=O)N(C)[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N1[C@@H](C)C=CC1=O
InChI Identifier
InChI=1S/C39H63N5O8/c1-13-14-16-25(6)22-26(7)36(48)41(11)31(21-23(2)3)35(47)40-33(28(9)52-29(10)45)38(50)42(12)34(24(4)5)39(51)43-20-15-17-30(43)37(49)44-27(8)18-19-32(44)46/h18-19,21,24-28,30-31,33-34H,13-17,20,22H2,1-12H3,(H,40,47)/t25-,26-,27+,28-,30+,31+,33+,34+/m1/s1
InChI KeyIZGRARLNRPFDMM-APCQCXEZSA-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
Moorea producensNPAtlas
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
logP4.65ALOGPS
logP4.01ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)10.47ChemAxon
pKa (Strongest Basic)-0.32ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area153.71 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity199.09 m³·mol⁻¹ChemAxon
Polarizability80.93 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA025459
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID81163317
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139291904
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Yu HB, Glukhov E, Li Y, Iwasaki A, Gerwick L, Dorrestein PC, Jiao BH, Gerwick WH: Cytotoxic Microcolin Lipopeptides from the Marine Cyanobacterium Moorea producens. J Nat Prod. 2019 Sep 27;82(9):2608-2619. doi: 10.1021/acs.jnatprod.9b00549. Epub 2019 Aug 30. [PubMed:31468974 ]