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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Aleuritic acid, 6949-98-0, Aleuretic acid, Hexadecanoic acid, 9,10,16-trihydroxy-, 9,10,16-trihydroxy palmitic acid, 9,10,16-trihydroxy-hexadecanoic acid

Molecular Formula

C₁₆H₃₂O₅

Molecular Weight

304.42 g/mol

InChI Key

MEHUJCGAYMDLEL-UHFFFAOYSA-N

1 2D Structure

Aleuritic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

9,10,16-trihydroxyhexadecanoic acid

2.1.2 InChI

InChI=1S/C16H32O5/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)

2.1.3 InChI Key

MEHUJCGAYMDLEL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C(CCCC(C(CCCCCCO)O)O)CCCC(=O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 9,10,16-trihydroxypalmitic Acid

2. Aleuritic Acid

3. Aleuritolic Acid

4. Aleuritolic Acid, (r*,r*)-isomer

5. Aleuritolic Acid, (r*,s*)-(+-)-isomer

2.2.2 Depositor-Supplied Synonyms

1. Aleuritic Acid

2. 6949-98-0

3. Aleuretic Acid

4. Hexadecanoic Acid, 9,10,16-trihydroxy-

5. 9,10,16-trihydroxy Palmitic Acid

6. 9,10,16-trihydroxy-hexadecanoic Acid

7. (+/-)-erythro-aleuritic Acid;alpha-aleuritic Acid

8. 9,10,16-trihydroxypalmitic Acid

9. Dl-erythro-9,10,16-trihydroxyhexadecanoic Acid

10. .alpha.-aleuritic Acid

11. Nsc-25150

12. Beta-aleuritic Acid

13. (.+/-.)-aleuritic Acid

14. Schembl284714

15. Dtxsid90862139

16. Chebi:177476

17. Hy-n7076

18. Nsc25150

19. 9,10,16-trihydroxyhexadecanoicacid

20. Bbl033550

21. Lmfa01050101

22. Nsc 25150

23. Stl372740

24. Akos025247945

25. Ccg-214261

26. Cs-w012097

27. 9,10,16-trihydroxyhexadecanoic Acid #

28. Vs-12140

29. Ft-0621955

30. Ft-0621956

31. ( Inverted Exclamation Marka)-erythro-aleuritic Acid

32. Hexadecanoic Acid, 9,10,16-trihydroxy-, (r*,s*)-(.+/-.)-

33. 18951-77-4

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₃₂O₅
Molecular Weight	304.42 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	15
Exact Mass	304.22497412 g/mol
Monoisotopic Mass	304.22497412 g/mol
Topological Polar Surface Area	98 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	245
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1