Basic information
- Standard SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCC/C=C\CCCCCCCC- InChIKey
LALGUHSIWLNTNW-HBQZPISHSA-N- Molecular formula
- C45H83O13P
- Average molar mass
- 863.1 g/mol
- Monoisotopic mass
- 862.5571297
Overview
PI(18:1(9Z)/18:1(9Z)) is a phosphatidylinositol.
Names & identifiers
- Preferred name
- Phosphatidylinositol(18:1/18:1)
- IUPAC
- [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
Names & synonyms
Phosphatidylinositol(18:1/18:1)PI(18:1(9Z)/18:1(9Z))[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)18:1 PI1,2-Dioleoyl-sn-glycero-3-phospho-(1'-myo-inositol)SCHEMBL29358682CHEBI:88612LALGUHSIWLNTNW-SHLWDWSJSA-NDTXSID801371703Q27160502D-myo-Inositol, 1-[(2R)-2,3-bis[[(9Z)-1-oxo-9-octadecen-1-yl]oxy]propyl hydrogen phosphate]
Database identifiers
- PubChem CID
- 5771759
- DTXSID
DTXSID801371703- ChEBI
CHEBI:88612
Properties
Computed structural properties
- XLogP
- 10.5
- Topological polar surface area
- 210 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 40
- Heavy atoms
- 59
- Formal charge
- 0
- Complexity
- 1,130
Experimental & physicochemical properties
LipidsLipids -> Unambiguous Lipids
Collision Cross Section292.2 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Sample Type: Human bronchoalveolar lavage fluid (BALF); Dataset: Unambiguous Lipids]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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