DHSM

Synopsis, Chemistry

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Also known as: C16 dihydrosphingomyelin, C16dh sphingomyelin, Sm(d18:0/16:0), Ydc4z8782f, 60322-02-3, N-(hexadecanoyl)-sphinganine-1-phosphocholine

Molecular Formula

C₃₉H₈₁N₂O₆P

Molecular Weight

705.0 g/mol

InChI Key

QHZIGNLCLJPLCU-QPPIDDCLSA-N

FDA UNII

YDC4Z8782F

N-Palmitoyldihydrosphingomyelin is a natural product found in Bos taurus with data available.

1 2D Structure

DHSM

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate

2.1.2 InChI

InChI=1S/C39H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-38,42H,6-36H2,1-5H3,(H-,40,43,44,45)/t37-,38+/m0/s1

2.1.3 InChI Key

QHZIGNLCLJPLCU-QPPIDDCLSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC)O

2.1.5 Isomeric SMILES

CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC)O

2.2 Other Identifiers

2.2.1 UNII

YDC4Z8782F

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. C16 Dihydrosphingomyelin

2. C16dh Sphingomyelin

3. Sm(d18:0/16:0)

4. Ydc4z8782f

5. 60322-02-3

6. N-(hexadecanoyl)-sphinganine-1-phosphocholine

7. Sphingomyelin (d18:0/16:0)

8. 3,5-dioxa-8-aza-4-phosphatetracosan-1-aminium, 4-hydroxy-7-(1-hydroxyhexadecyl)-n,n,n-trimethyl-9-oxo-, Inner Salt, 4-oxide, (r-(r*,s*))-

9. Sm D34:0

10. Sm(d34:0)

11. [(2s,3r)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl Phosphate

12. Sm(34:0)

13. Unii-ydc4z8782f

14. Palmitoyl Dihydrosphingomyelin

15. Schembl16027771

16. Chebi:78647

17. Lmsp03010004

18. N-palmitoylsphinganine-1-phosphocholine

19. N-hexadecanoylsphinganine-1-phosphocholine

20. N-hexadecanoyl-sphinganine-1-phosphocholine

21. N-palmitoyldihydroceramide-1-phosphocholine

22. N-hexadecanoyldihydroceramide-1-phosphocholine

23. Palmitoyl Dihydrosphingomyelin (d18:0/16:0)

24. Sm(18:0/16:0)

25. Q27147890

26. (2-{[2-hexadecanamido-3-hydroxyoctadecyl Phosphono]oxy}ethyl)trimethylazanium

27. (2s,3r)-2-(hexadecanoylamino)-3-hydroxyoctadecyl 2-(trimethylazaniumyl)ethyl Phosphate

28. (2s,3r)-3-hydroxy-2-(palmitoylamino)octadecyl 2-(trimethylazaniumyl)ethyl Phosphate

29. {[(2s,3r)-2-hexadecanamido-3-hydroxyoctadecyl]oxy}[2-(trimethylazaniumyl)ethoxy]phosphinic Acid

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₃₉H₈₁N₂O₆P
Molecular Weight	705.0 g/mol
XLogP3	12.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	37
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	108
Heavy Atom Count	48
Formal Charge	0
Complexity	755
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1