1,1'-((1R)-1-((Phosphonooxy)methyl)-1,2-ethanediyl) dioctanoate
Basic information
- CAS
102731-57-7- Standard SMILES
CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC- InChIKey
XYSBQYUENLDGMI-QGZVFWFLSA-N- Molecular formula
- C19H37O8P
- Average molar mass
- 424.5 g/mol
- Monoisotopic mass
- 424.22260513
Overview
1,2-dioctanoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycero-3-phosphate in which the acyl groups at positions 1 and 2 are specified as octanoyl. It is a 1,2-diacyl-sn-glycerol 3-phosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phosphate(2-).
Names & identifiers
- Preferred name
- 1,1'-((1R)-1-((Phosphonooxy)methyl)-1,2-ethanediyl) dioctanoate
- IUPAC
- [(2R)-2-octanoyloxy-3-phosphonooxypropyl] octanoate
- English name
- dioctanoylphosphatidic acid
- Molecular formula
- C19H37O8P
- Molecular weight
- 424.47
Names & synonyms
Dioctanoylphosphatidic acidDic8PA102731-57-7637NLP8R7JDTXSID70145477J791.705HOctanoic acid, 1-((phosphonooxy)methyl)-1,2-ethanediyl ester, (R)-1,1'-((1R)-1-((PHOSPHONOOXY)METHYL)-1,2-ETHANEDIYL) DIOCTANOATEOctanoic acid, 1-[(phosphonooxy)methyl]-1,2-ethanediyl ester, (R)-RefChem:906532DTXCID10679681,2-dioctanoyl-sn-glycero-3-phosphate
Show more names
Octanoic acid, 1,1'-[(1R)-1-[(phosphonooxy)methyl]-1,2-ethanediyl] ester
[(2R)-2-octanoyloxy-3-phosphonooxypropyl] octanoateCHEMBL202185PA(8:0/8:0)1,2-Dioctanoyl-sn-glycero-3-phosphatidic acidPA(16:0)(2R)-3-(phosphonooxy)propane-1,2-diyl dioctanoateDioctanoyl Phosphatidic AcidPA 16:0
Database identifiers
- CAS
102731-57-7- PubChem CID
- 128167
- DTXSID
DTXSID70145477
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 20
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 463
Experimental & physicochemical properties
LipidsLipids -> Glycerophospholipids [GP] -> Glycerophosphates [GP10] -> Diacylglycerophosphates [GP1001]
Physical DescriptionSolid
Collision Cross Section201.2 Ų [M-H]- [CCS Type: TIMS; Method: calibrated with 4 ions from ESI LC/MS tuning mix (Agilent)]
Physicochemical properties
- FDA UNII
- 637 NLP8R7J · 637NLP8R7J
Chemistry & industry
Pharmacology
Metabolite PathwaysDe Novo Triacylglycerol Biosynthesis TG(8:0/8:0/10:0)
Additional notes
DefinitionChEBI: A 1,2-diacyl-sn-glycero-3-phosphate in which the acyl groups at positions 1 and 2 are specified as octanoyl.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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