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4D-Hydroxysphinganine

CAT: 0926-FH16352-01Size: 0.005 kgDry Ice: NoHazardous: No
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CAS Number
554-62-1
Synonyms
Phytosphingosine; (2S, 3S, 4R) -2-Amino-1,3,4-octadecanetriol
MDL Number
MFCD02259274
Smiles
CCCCCCCCCCCCCC[C@H] ([C@H] ([C@H] (CO) N) O) O
Molecular Formula
C18H39NO3
Molecular Weight
317.51 g/mol
Controlled
No

Chemical Information

Phytosphingosine

Phytosphingosine is an amino alcohol, a triol and a sphingoid. It has a role as a mouse metabolite and a Saccharomyces cerevisiae metabolite. It is functionally related to a N-acyl-beta-D-galactosylphytosphingosine and a sphinganine. It is a conjugate base of a phytosphingosine(1+).

CAS Number554-62-1
PubChem CID122121
IUPAC Name(2S,3S,4R)-2-aminooctadecane-1,3,4-triol
Molecular FormulaC18H39NO3
Molecular Weight317.5
XLogP4.6
Topological Polar Surface Area86.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count16
Heavy Atom Count22
Formal Charge0
Complexity226
SMILES
CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O
InChI
InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1
InChIKey
AERBNCYCJBRYDG-KSZLIROESA-N
Chemical Structure
2D Structure
2D structure of Phytosphingosine
CAS: 554-62-1
CID: 122121
Formula: C18H39NO3
MW: 317.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight317.5
XLogP34.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count16
Exact Mass317.29299411
Monoisotopic Mass317.29299411
Topological Polar Surface Area86.7 Ų
Heavy Atom Count22
Formal Charge0
Complexity226
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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