Basic information
- CAS
26662-94-2- Standard SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN- InChIKey
FHQVHHIBKUMWTI-OTMQOFQLSA-N- Molecular formula
- C39H76NO8P
- Average molar mass
- 718 g/mol
- Monoisotopic mass
- 717.53085538
Overview
1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z-octadecenoyl (oleoyl) respectively. It has a role as a mouse metabolite. It is functionally related to a hexadecanoic acid and an oleic acid. It is a tautomer of a 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine zwitterion.
Names & identifiers
- Preferred name
- 1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine
- IUPAC
- [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate
- English name
- 1-Hexadecanoyl-2-[cis-9-octadecenoyl]-sn-glycero-3-phosphoethanolamine
- Molecular formula
- C39H76NO8P
- Molecular weight
- 718
Names & synonyms
26662-94-21-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamineVM33LRU3A6CHEBI:73124[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-9-enoateDTXSID40121215916:0-18:1-PEphosphatidylethanolamine (16:0/18:1)((2R)-1-(2-aminoethoxy(hydroxy)phosphoryl)oxy-3-hexadecanoyloxypropan-2-yl) (Z)-octadec-9-enoateRefChem:907781CHEBI:136148
Show more names
PE(16：0/18：1)POPE (16:0/18:1)DOPE (16:0-18:1 PE)16:0-18:1(n9) PE - IsoPureL-A-phosphatidylethanolamine1-Palmitoyl-2-ocylethanolamineL-β-Oleoyl-γ-palmitoyl-α-cephalin3-sn-Phosphatidylethanolamine, 2-Oleoyl-1-palmitoylL-A-PHOSPHATIDYLETHANOLAMINE, B-*OLEOYL- GAMMA-PALMI2-oleoyl-1-palmitoyl-sn-glycero-3-phosphoethanolamine
DTXCID4016435182-azaniumylethyl ((2R)-3-hexadecanoyloxy-2-((Z)-octadec-9-enoyl)oxypropyl) phosphate247-894-01-Palmitoyl-2-oleoyl-sn-glycero-3-PEUNII-VM33LRU3A6EINECS 247-894-0MFCD00672608PE(16:0/18:1(9Z))
Properties
Computed structural properties
- XLogP
- 10.4
- Topological polar surface area
- 134 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 40
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 825
Experimental & physicochemical properties
Lipids
Lipids -> Ambiguous Lipids
Lipids -> Glycerophospholipids [GP] -> Glycerophosphoethanolamines [GP02] -> Diacylglycerophosphoethanolamines [GP0201]
Physical DescriptionSolid
Collision Cross Section
273.4 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Sample Type: Human plasma; Dataset: Ambiguous Lipids]
267.5 Ų [M-H]-
Physicochemical properties
- Melting point
- 24.7 °C · 24.7 °C
- Boiling point
- 741.6 · 741.6±70.0 °C(Predicted)
- Density
- 1.009 · 1.009±0.06 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- form
- lyophilized powder
- pka
- 1.17 · 1.17±0.50(Predicted)
- color
- White to off-white
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- F
- 1-8-10
- wgk
- 3
- ridadr
- UN 1888 6.1/PG 3
- risk_code
- 22-38-40-48/20/22
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS08
- hazard_code
- Xn
- safety_code
- 36/37
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H331-H336-H351-H361d-H372-H412
- Precautionary statements
- P201-P273-P301+P312+P330-P302+P352-P304+P340+P311-P308+P313
Chemistry & industry
Pharmacology
Tissue LocationsAll Tissues
Cellular LocationsExtracellular
Metabolite PathwaysPhosphatidylcholine Biosynthesis PC(16:0/18:1(9Z))
Applications
UsesPOPE is a component of E. Coli bacteria cell membrane.
Suppliers41 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
河南闰霖化工有限公司+86-18738066252; +86-18738066252 · [email protected]
湖北研科时代科技有限公司15780669880 · [email protected]
宜昌众意泰贸易有限公司0717-6449896 13886658719 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]
上海瀚香生物科技有限公司177-54423994 17754423994 · [email protected]
湖北魏氏化学试剂股份有限公司17771898297 13125137661 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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