CAS 474943-34-5 22:6 PA, 1,2-Didocosahexaenoyl-sn-glycero-3-phosphate (sodium salt), chloroform

What is the molecular formula of the compound with 22:6 PA?

The molecular formula of the compound is C47H68NaO8P.

What is the exact mass of 22:6 PA?

The exact mass of the compound is 814.45495040 g/mol.

How many heavy atoms are present in 22:6 PA?

The compound contains 57 heavy atoms.

How many hydrogen bond acceptors are present in 22:6 PA?

There are 8 hydrogen bond acceptors in the compound.

What is the Canonical SMILES representation of 22:6 PA?

CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)[O-])OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC.[Na+]

What is the InChI Key of 22:6 PA?

The InChI Key is ZRYYQXRGXSHOSJ-GKSUZLNLSA-M.

How many rotatable bonds are present in 22:6 PA?

There are 36 rotatable bonds in the compound.

What is the CAS number of 22:6 PA?

The CAS number is 474943-34-5.

What is the IUPAC name of 22:6 PA?

It is sodium;[(2R)-2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propyl] hydrogen phosphate.

What is the Depositor-Supplied Synonym of 22:6 PA?

One of the Depositor-Supplied Synonyms is 22:6 PA, 1,2-didocosahexaenoyl-sn-glycero-3-phosphate (sodium salt), chloroform.

Catalog Number	ACM474943345
CAS	474943-34-5
Synonyms	22:6 PA
IUPAC Name	Sodium;[(2R)-2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propyl] hydrogen phosphate
Molecular Weight	815
Molecular Formula	C47H68NaO8P
Canonical SMILES	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)[O-])OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC.[Na+]
InChI	InChI=1S/C47H69O8P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h5-8,11-14,17-20,23-26,29-32,35-38,45H,3-4,9-10,15-16,21-22,27-28,33-34,39-44H2,1-2H3,(H2,50,51,52);/q;+1/p-1/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-;/t45-;/m1./s1
InChI Key	ZRYYQXRGXSHOSJ-GKSUZLNLSA-M
Purity	99%+
Complexity	1410
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	1
Exact Mass	814.4549504
Heavy Atom Count	57
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	1
Isomeric SMILES	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)[O-])OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.[Na+]
Monoisotopic Mass	814.4549504
Physical State	Liquid
Rotatable Bond Count	36
Storage Conditions	-20 °C
Topological Polar Surface Area	122 Å²

22:6 PA, 1,2-Didocosahexaenoyl-sn-glycero-3-phosphate (sodium salt), chloroform