Np mrd loader

Record Information
Version2.0
Created at2024-09-12 05:48:05 UTC
Updated at2024-09-12 05:48:05 UTC
NP-MRD IDNP0340814
Secondary Accession NumbersNone
Natural Product Identification
Common NameCL(18:1(9Z)/18:3(9Z,12Z,15Z)/22:0/22:1(13Z))
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC89H164O17P2
Average Mass1568.2220 Da
Monoisotopic Mass1567.14438 Da
IUPAC Name[(2R)-3-({[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-(docosanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphinic acid
Traditional Name(2R)-3-{[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-(docosanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H]C(O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1/C89H164O17P2/c1-5-9-13-17-21-25-29-33-37-39-41-43-47-50-54-58-62-66-70-74-87(92)100-80-85(106-89(94)76-72-68-64-60-56-52-48-44-42-40-38-34-30-26-22-18-14-10-6-2)82-104-108(97,98)102-78-83(90)77-101-107(95,96)103-81-84(105-88(93)75-71-67-63-59-55-51-46-36-32-28-24-20-16-12-8-4)79-99-86(91)73-69-65-61-57-53-49-45-35-31-27-23-19-15-11-7-3/h12,16,24,28,34-36,38,45-46,83-85,90H,5-11,13-15,17-23,25-27,29-33,37,39-44,47-82H2,1-4H3,(H,95,96)(H,97,98)/b16-12-,28-24-,38-34-,45-35-,46-36-/t83-,84+,85+/s2
InChI KeyHFOYYJAJHVJKDY-NTLVCPEHNA-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
logP29.02ChemAxon
pKa (Strongest Acidic)1.59ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area236.95 ŲChemAxon
Rotatable Bond Count89ChemAxon
Refractivity449.3 m³·mol⁻¹ChemAxon
Polarizability190.65 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available