1,2-Dipetroselenoyl-sn-glycero-3-phosphocholine

Catalog Number	ACM56391914
CAS	56391-91-4
Synonyms	18:1 (Delta6-cis) PC
IUPAC Name	[(2R)-2,3-Bis[[(Z)-octadec-6-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
Molecular Weight	786.1
Molecular Formula	C44H84NO8P
Canonical SMILES	CCCCCCCCCCCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC=CCCCCCCCCCCC
InChI	InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h26-29,42H,6-25,30-41H2,1-5H3/b28-26-,29-27-/t42-/m1/s1
InChI Key	KLJBLQFSKZACGJ-MMKOEKFTSA-N
Purity	99%+
Complexity	972
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Exact Mass	785.59345564
Heavy Atom Count	54
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	0
Isomeric SMILES	CCCCCCCCCCC/C=C\CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC/C=C\CCCCCCCCCCC
Monoisotopic Mass	785.59345564
Physical State	Powder
Rotatable Bond Count	42
Storage Conditions	-20 °C
Topological Polar Surface Area	111 Ų

Knowledge & Learning Case Study Q&A

What is the molecular formula of 1,2-Dipetroselenoyl-sn-glycero-3-phosphocholine?

The molecular formula is C44H84NO8P.

What is the molecular weight of 1,2-Dipetroselenoyl-sn-glycero-3-phosphocholine?

The molecular weight is 786.1 g/mol.

How many hydrogen bond acceptors does 1,2-Dipetroselenoyl-sn-glycero-3-phosphocholine have?

It has 8 hydrogen bond acceptors.

How many rotatable bonds does 1,2-Dipetroselenoyl-sn-glycero-3-phosphocholine have?

It has 42 rotatable bonds.

What is the Canonical SMILES for 1,2-Dipetroselenoyl-sn-glycero-3-phosphocholine?

CCCCCCCCCC=CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC

What is the IUPAC name for 1,2-Dipetroselenoyl-sn-glycero-3-phosphocholine?

[(2R)-2,3-bis[[(Z)-octadec-6-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

What are some of the Depositor-Supplied Synonyms for 1,2-Dipetroselenoyl-sn-glycero-3-phosphocholine?

Dipetroselenoyl-L-alpha-glycerophosphorylcholine, PC(18:1(6Z)/18:1(6Z)), L-Dipetroselinoyl lecithin, etc.

What is the InChIKey for 1,2-Dipetroselenoyl-sn-glycero-3-phosphocholine?

KLJBLQFSKZACGJ-MMKOEKFTSA-N

How many defined bond stereocenter counts does 1,2-Dipetroselenoyl-sn-glycero-3-phosphocholine have?

It has 2 defined bond stereocenter counts.

What is the complexity of 1,2-Dipetroselenoyl-sn-glycero-3-phosphocholine as per Computed Properties?

The complexity is 972.

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