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CHEMISTRY
Discover Molecule Insights

ACTIVE PHARMA INGREDIENTS

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1 USDMF

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Chemistry

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Also known as: Dl-threo-dihydrosphingosine, 2304-75-8, 6036-86-8, Dihydrosphingosine, Dl-threo dihydrosphingosine, D-threo-dihydrosphingosine

Molecular Formula

C₁₈H₃₉NO₂

Molecular Weight

301.5 g/mol

InChI Key

OTKJDMGTUTTYMP-QZTJIDSGSA-N

1 2D Structure

Safingol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3R)-2-aminooctadecane-1,3-diol

2.1.2 InChI

InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18-/m1/s1

2.1.3 InChI Key

OTKJDMGTUTTYMP-QZTJIDSGSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCC(C(CO)N)O

2.1.5 Isomeric SMILES

CCCCCCCCCCCCCCC[C@H]([C@@H](CO)N)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 2-aminooctadecane-1,3-diol

2. Dihydrosphingosine

3. Erythro-d-sphinganine

4. Safingol

5. Safingol Hydrochloride

6. Safingol, ((r*,s*)-(+-))-isomer

7. Safingol, (r-(r*,r*))-isomer

8. Safingol, (s-(r*,s*))-isomer

9. Saginfol

10. Spc 100270

11. Spc-100270

12. Sphinganine

13. Threo-dihydrosphingosine

2.2.2 Depositor-Supplied Synonyms

1. Dl-threo-dihydrosphingosine

2. 2304-75-8

3. 6036-86-8

4. Dihydrosphingosine

5. Dl-threo Dihydrosphingosine

6. D-threo-dihydrosphingosine

7. 73938-69-9

8. 3102-56-5

9. Dl-erythro-1,3-dihydroxy-2-aminooctadecane

10. Schembl3509781

11. Zinc8216386

12. Hsci1_000011

13. Akos024458630

14. Spc-100580

15. J-009299

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₃₉NO₂
Molecular Weight	301.5 g/mol
XLogP3	5.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	16
Exact Mass	301.298079487 g/mol
Monoisotopic Mass	301.298079487 g/mol
Topological Polar Surface Area	66.5 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	200
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

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Enzyme Inhibitors

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)

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