Np mrd loader

Record Information
Version2.0
Created at2020-12-09 02:32:16 UTC
Updated at2021-07-15 16:51:25 UTC
NP-MRD IDNP0005234
Secondary Accession NumbersNone
Natural Product Identification
Common NameZGL1
Provided ByNPAtlasNPAtlas Logo
Description ZGL1 is found in Acremonium sp. ZGL1 was first documented in 2004 (PMID: 15056970). Based on a literature review very few articles have been published on N-[(2S,3S)-1-[({[(1S,2R,3R,4S,5S,6R)-2-{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5,6-tetrahydroxycyclohexyl]oxy}(hydroxy)phosphoryl)oxy]-3,4-dihydroxyoctadecan-2-yl]-2-hydroxytetracosanimidic acid.
Structure
Thumb
Synonyms
ValueSource
N-[(2S,3S)-1-[({[(1S,2R,3R,4S,5S,6R)-2-{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5,6-tetrahydroxycyclohexyl]oxy}(hydroxy)phosphoryl)oxy]-3,4-dihydroxyoctadecan-2-yl]-2-hydroxytetracosanimidateGenerator
Chemical FormulaC54H107N2O17P
Average Mass1087.4210 Da
Monoisotopic Mass1086.73074 Da
IUPAC Name{[(1S,2R,3R,4S,5S,6R)-2-{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5,6-tetrahydroxycyclohexyl]oxy}({[(2S,3S,4S)-3,4-dihydroxy-2-[(2S)-2-hydroxytetracosanamido]octadecyl]oxy})phosphinic acid
Traditional Name[(1S,2R,3R,4S,5S,6R)-2-{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5,6-tetrahydroxycyclohexyl]oxy([(2S,3S,4S)-3,4-dihydroxy-2-[(2S)-2-hydroxytetracosanamido]octadecyl]oxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)[C@H](O)C(O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C54H107N2O17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(59)53(67)56-39(44(60)40(58)35-33-31-29-27-25-16-14-12-10-8-6-4-2)38-70-74(68,69)73-52-50(66)48(64)47(63)49(65)51(52)72-54-43(55)46(62)45(61)42(37-57)71-54/h39-52,54,57-66H,3-38,55H2,1-2H3,(H,56,67)(H,68,69)/t39-,40?,41?,42+,43+,44-,45+,46+,47-,48-,49+,50+,51+,52-,54+/m0/s1
InChI KeyVIBYLRIMEBYIES-YEYKLKAWSA-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
Acremonium sp.NPAtlas
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
logP5.13ALOGPS
logP6.79ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)1.84ChemAxon
pKa (Strongest Basic)8.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area331.64 ŲChemAxon
Rotatable Bond Count46ChemAxon
Refractivity281.41 m³·mol⁻¹ChemAxon
Polarizability122.21 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA015174
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78438094
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139587326
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Yamada-Hada J, Hada N, Aoki K, Yamamoto K, Takeda T: structural elucidation of novel phosphocholine-containing glycosylinositol-phosphoceramides in filamentus fungi: (2). Spectral analysis of the sugar-inositol portion by 2D-NMR. Chem Pharm Bull (Tokyo). 2004 Apr;52(4):473-6. doi: 10.1248/cpb.52.473. [PubMed:15056970 ]