1,2-Dioleoyl-sn-glycero-3-phospho-(1'-myo-inositol) (ammonium salt)

Catalog Number	ACM799268534
CAS	799268-53-4
Synonyms	18:1 PI
Molecular Weight	880.14
Molecular Formula	C45H86NO13P
Canonical SMILES	[H][C@@](COP([O-])(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O.[NH4+]
Purity	99%+
Physical State	Powder
Storage Conditions	-20 °C

Knowledge & Learning Case Study Q&A

What is the molecular formula of 1,2-Dioleoyl-sn-glycero-3-phospho-(1'-myo-inositol) (ammonium salt)?

The molecular formula is C45H86NO13P.

What is the IUPAC name of the compound?

The IUPAC name is azanium;[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate.

What is the mono-isotopic mass of the compound?

The mono-isotopic mass is 879.58367880.

How many hydrogen bond acceptors does the compound have?

The compound has 13 hydrogen bond acceptors.

How many rotatable bonds does the compound have?

The compound has 40 rotatable bonds.

What is the canonical SMILES of the compound?

The canonical SMILES is CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC.[NH4+]

What is the complexity of the compound based on computed properties?

The complexity is 1130.

How many covalently-bonded units are there in the compound?

There are 2 covalently-bonded units in the compound.

How many hydrogen bond donors does the compound have?

The compound has 6 hydrogen bond donors.

What is the InChIKey of the compound?

The InChIKey is BNQXGMKDXNGGJW-OGEMJVBJSA-N.

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