1,2-Diheptadecanoyl-sn-glycero-3-phosphoethanolamine

Catalog Number	ACM140219789-1
CAS	140219-78-9
Synonyms	17:0 PE
IUPAC Name	2-Azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate
Molecular Weight	720
Molecular Formula	C39H78NO8P
Canonical SMILES	CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCC
InChI	InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)/t37-/m1/s1
InChI Key	YSFFAUPDXKTJMR-DIPNUNPCSA-N
Purity	99%+
Complexity	776
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Exact Mass	719.54650544
Heavy Atom Count	49
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	1
Isomeric SMILES	CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCC
Monoisotopic Mass	719.54650544
Physical State	Powder
Rotatable Bond Count	41
Storage Conditions	-20 °C
Topological Polar Surface Area	139 Ų

Knowledge & Learning Case Study Q&A

What is the molecular formula of 1,2-Diheptadecanoyl-sn-glycero-3-phosphoethanolamine?

The molecular formula is C39H78NO8P.

What is the molecular weight of 1,2-Diheptadecanoyl-sn-glycero-3-phosphoethanolamine?

The molecular weight is 720.0 g/mol.

What is the Canonical SMILES for 1,2-Diheptadecanoyl-sn-glycero-3-phosphoethanolamine?

The Canonical SMILES is CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC.

How many hydrogen bond acceptor counts does 1,2-Diheptadecanoyl-sn-glycero-3-phosphoethanolamine have?

It has 9 hydrogen bond acceptor counts.

What is the XLogP3 value of 1,2-Diheptadecanoyl-sn-glycero-3-phosphoethanolamine?

The XLogP3 value is 11.3.

What are some synonyms for 1,2-Diheptadecanoyl-sn-glycero-3-phosphoethanolamine?

Some synonyms include PE(17:0/17:0) and phosphatidylethanolamine 17:0/17:0.

What is the IUPAC Name of 1,2-Diheptadecanoyl-sn-glycero-3-phosphoethanolamine?

The IUPAC Name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate.

How many rotatable bond counts does 1,2-Diheptadecanoyl-sn-glycero-3-phosphoethanolamine have?

It has 41 rotatable bond counts.

What is the InChIKey for 1,2-Diheptadecanoyl-sn-glycero-3-phosphoethanolamine?

The InChIKey is YSFFAUPDXKTJMR-DIPNUNPCSA-N.

What is the Exact Mass of 1,2-Diheptadecanoyl-sn-glycero-3-phosphoethanolamine?

The Exact Mass is 719.54650544.

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