Basic information
- Standard SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O- InChIKey
PDLAMJKMOKWLAJ-PVPULFMTSA-N- Molecular formula
- C43H81O13P
- Average molar mass
- 837.1 g/mol
- Monoisotopic mass
- 836.54147963
Overview
PI(16:0/18:1(9Z)) is a metabolite found in or produced by Saccharomyces cerevisiae.
Names & identifiers
- Preferred name
- 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)
- IUPAC
- [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
Names & synonyms
PI(16:0/18:1(9Z))PI(16:0/18:1)1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoinositol16:0-18:1 PISCHEMBL29787790PDLAMJKMOKWLAJ-AGORXRROSA-NDTXSID701370845PIno(16:0/18:1n9)PIno(16:0/18:1w9)Phosphatidylinositol(16:0/18:1n9)Phosphatidylinositol(16:0/18:1w9)
Show more names
PI(16:0/18:1n9)PI(16:0/18:1w9)[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
Database identifiers
- PubChem CID
- 5771758
- DTXSID
DTXSID701370845
Properties
Computed structural properties
- XLogP
- 10.4
- Topological polar surface area
- 210 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 39
- Heavy atoms
- 57
- Formal charge
- 0
- Complexity
- 1,060
Experimental & physicochemical properties
LipidsLipids -> Ambiguous Lipids
Collision Cross Section287.0 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Sample Type: Human bronchoalveolar lavage fluid (BALF); Dataset: Ambiguous Lipids]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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