(2-{[(2R)-2-hydroxy-3-[(18-13C)octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

• ChemBase ID: 136463
• Molecular Formular: C26H52NO7P
• Molecular Mass: 522.65999584
• Monoisotopic Mass: 522.35149448
• SMILES: C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C/CCCCCCC[13CH3])O
• Canonical SMILES: [13CH3]CCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(OCC[N+](C)(C)C)[O-])O
• InChI: InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/t25-/m1/s1/i1+1
• InChIKey: YAMUFBLWGFFICM-HTRASTOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(2R)-2-hydroxy-3-[(18-^1^3C)octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: (2-{[(2R)-2-hydroxy-3-[(18-^1^3C)octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium
• Synonyms: 1-Oleoyl-18-13C-sn-glycero-3-phosphocholine

Database IDs

• PubChem SID: 162230733
• PubChem CID: 71309832

CALCULATED PROPERTIES

• Acid pKa: 1.8553406
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7434618
• LogD (pH = 7.4): 3.743558
• Log P: 1.7199582
• Molar Refractivity: 152.5923 cm^3
• Polarizability: 56.246002 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+1

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 97 atom % 13C
• Mol. Weight: mol wt 522.63 by atom % calculation
• Empirical Formula (Hill Notation): 13CC25H52NO7P

DETAILS

Sigma Aldrich - 733164

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.