Np mrd loader

Record Information
Version2.0
Created at2024-09-12 10:42:40 UTC
Updated at2024-09-12 10:42:41 UTC
NP-MRD IDNP0341754
Secondary Accession NumbersNone
Natural Product Identification
Common NameSM(d19:0/24:1(15Z))
DescriptionNot Available
Structure
Thumb
Synonyms
ValueSource
SphingomyelinMetBuilder
N-(15Z-Tetracosenoyl)-1-phosphocholine-nonadecasphinganineMetBuilder
Sphingomyelin(D19:0/24:1(15Z))MetBuilder
N-(15Z-Tetracosenoyl)-1-phosphocholine-nonadecadihydrosphingosineMetBuilder
N-(15Z-Tetracosenoyl)-1-phosphocholine-nonadecad-erythro-sphinganineMetBuilder
Chemical FormulaC48H97N2O6P
Average Mass829.2860 Da
Monoisotopic Mass828.70843 Da
IUPAC Name(2-{[(2S)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]nonadecyl phosphono]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2S)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]nonadecyl phosphono]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCC(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C48H97N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-31-29-21-19-17-15-13-11-9-7-2/h20,22,46-47,51H,6-19,21,23-45H2,1-5H3,(H-,49,52,53,54)/b22-20-/t46-,47?/m0/s1
InChI KeyLXMARZYBSFYVSY-COIKPJQISA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
logP6.34ALOGPS
logP10.82ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area107.92 ŲChemAxon
Rotatable Bond Count45ChemAxon
Refractivity255.5 m³·mol⁻¹ChemAxon
Polarizability107.05 ųChemAxon
Number of Rings0ChemAxon
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 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
Good Scents IDNot Available
References
General References