(2S)-2-amino-3-({[2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid

• ChemBase ID: 133013
• Molecular Formular: C38H74NO10P
• Molecular Mass: 735.968621
• Monoisotopic Mass: 735.5050342
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OC[C@@H](C(=O)O)N)O
• InChI: InChI=1S/C38H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-33,39H2,1-2H3,(H,42,43)(H,44,45)/t34?,35-/m0/s1
• InChIKey: KLFKZIQAIPDJCW-HTIIIDOHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-({[2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-{[2,3-bis(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}propanoic acid
• Synonyms: 1,2-Dihexadecanoyl-rac-glycero-3-phospho-L-serine; DL-α-Phosphatidyl-L-serine, dipalmitoyl; 1,2-Dipalmitoyl-rac-glycero-3-phospho-L-serine

Database IDs

• CAS Number: 3036-82-6
• Beilstein Number: 2230951
• PubChem SID: 162227290; 24898255
• PubChem CID: 3081382

CALCULATED PROPERTIES

• Acid pKa: 1.468034
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 6.7876263
• LogD (pH = 7.4): 6.5121617
• Log P: 9.493506
• Molar Refractivity: 196.8338 cm^3
• Polarizability: 79.43174 Å^3
• Polar Surface Area: 171.68 Å^2
• Rotatable Bonds: 40
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: ~98%

DETAILS

Sigma Aldrich - P1902

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. P1902.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.