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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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ACTIVE PHARMA INGREDIENTS

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Synopsis

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Chemistry

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Also known as: Glycolipids, Einecs 286-097-2, Sphingomyelin (egg), Unii-25we4jc35o, 25we4jc35o, Ccris 7516

Molecular Formula

C₂₄H₅₀N₂O₆P+

Molecular Weight

493.6 g/mol

InChI Key

LRYZPFWEZHSTHD-HEFFAWAOSA-O

Any compound containing one or more monosaccharide residues bound by a glycosidic linkage to a hydrophobic moiety such as an acylglycerol (see GLYCERIDES), a sphingoid, a ceramide (CERAMIDES) (N-acylsphingoid) or a prenyl phosphate. (From IUPAC's webpage)

1 2D Structure

Sphingomyelins

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[(E,2S,3R)-2-formamido-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2.1.2 InChI

InChI=1S/C24H49N2O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)23(25-22-27)21-32-33(29,30)31-20-19-26(2,3)4/h17-18,22-24,28H,5-16,19-21H2,1-4H3,(H-,25,27,29,30)/p+1/b18-17+/t23-,24+/m0/s1

2.1.3 InChI Key

LRYZPFWEZHSTHD-HEFFAWAOSA-O

2.1.4 Canonical SMILES

CCCCCCCCCCCCCC=CC(C(COP(=O)(O)OCC[N+](C)(C)C)NC=O)O

2.1.5 Isomeric SMILES

CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC=O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Glycolipid

2. Glycolipids

3. Sphingomyelin

2.2.2 Depositor-Supplied Synonyms

1. Glycolipids

2. Einecs 286-097-2

3. Sphingomyelin (egg)

4. Unii-25we4jc35o

5. 25we4jc35o

6. Ccris 7516

2.3 Create Date

2009-08-28

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₅₀N₂O₆P+
Molecular Weight	493.6 g/mol
XLogP3	5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	22
Exact Mass	493.34064932 g/mol
Monoisotopic Mass	493.34064932 g/mol
Topological Polar Surface Area	105 Å²
Heavy Atom Count	33
Formal Charge	1
Complexity	554
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1