CAS 80724-31-8|1,2-Ditetradecanoyl-sn-glycero-3-phosphate monosodium salt|1,2-Dimyristoyl-sn-glycero-3-phosphate monosodium salt|L-β,γ-Dimyristoyl-α-phosphatidic acid monosodium salt|sodium (2R)-...

General Information

Structure

Molecular Formula

C₃₁H₆₀NaO₈P

Molecular Mass

614.766831

Exact Mass

614.39234979

Charge

InChI

InChI=1S/C31H61O8P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2;/h29H,3-28H2,1-2H3,(H2,34,35,36);/q;+1/p-1/t29-;/m1./s1

InChIKey

UBSPGYHFNIKQIP-XXIQNXCHSA-M

Canonic Smiles

CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC)COP(=O)(O)[O-].[Na+]

Isomeric Smiles

CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)[O-])OC(=O)CCCCCCCCCCCCC.[Na+]

Calculated Properties

JChem

Acid pKa

1.317406

H Acceptors

H Donor

LogD (pH = 5.5)

7.673595

LogD (pH = 7.4)

6.6519637

Log P

10.1012535

Molar Refractivity

159.0461

Polarizability

64.12249

Polar Surface Area

122.19

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

1,2-Ditetradecanoyl-sn-glycero-3-phosphate monosodium salt1,2-Dimyristoyl-sn-glycero-3-phosphate monosodium saltL-β,γ-Dimyristoyl-α-phosphatidic acid monosodium salt3-sn-Phosphatidic acid, 1,2-dimyristoyl monosodium salt

IUPAC Traditional name

sodium (2R)-1-(hydrogen phosphonatooxy)-3-(tetradecanoyloxy)propan-2-yl tetradecanoate

IUPAC name

sodium (2R)-1-(hydrogen phosphonatooxy)-3-(tetradecanoyloxy)propan-2-yl tetradecanoate

Names and Identifiers

Registration numbers

MDL Number

MFCD00153886

CAS Number

80724-31-8

PubChem SID

24898434162226575