1,2-Dioleoyl-sn-glycero-3-phospho-(1'-myo-inositol-4'-phosphate) (ammonium salt)

Catalog Number	ACM1803104553
CAS	1803104-55-3
Synonyms	18:1 PI(4)P
Molecular Weight	977.15
Molecular Formula	C45H90N2O16P2
Canonical SMILES	[H][C@@](COP([O-])(O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(O)=O)[C@@H](O)[C@H]1O)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O.[NH4+].[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-4'-phosphate) (ammonium salt)?

The molecular formula is C45H90N2O16P2.

What is the exact mass of the compound?

The exact mass is 976.57655878 g/mol.

How many heavy atoms are present in the compound?

There are 65 heavy atoms.

What is the Canonical SMILES representation of the compound?

CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)O)OP(=O)(O)[O-])O)O)OC(=O)CCCCCCCC=CCCCCCCCC.[NH4+].[NH4+]

How many Covalently-Bonded Units are present in the compound?

There are 3 covalently-bonded units.

What is the Computed Properties Complexity of the compound?

The complexity is 1300.

How many Rotatable Bonds are there in the compound?

There are 42 rotatable bonds.

What is the InChIKey of the compound?

The InChIKey is XDKQBHORSIMQSB-SLWUCEHBSA-N.

How many Hydrogen Bond Acceptor Count does the compound have?

There are 16 hydrogen bond acceptors.

How many Defined Atom Stereocenter Count are present in the compound?

There are 2 defined atom stereocenters.

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1,2-Dioleoyl-sn-glycero-3-phospho-(1'-myo-inositol-4'-phosphate) (ammonium salt) (1803104-55-3)

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