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(2S,3S,4R)-2-aminooctadecane-1,3,4-triol
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ChemBase ID:
63736
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Molecular Formular:
C18H39NO3
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Molecular Mass:
317.50716
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Monoisotopic Mass:
317.29299411
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SMILES and InChIs
SMILES:
O[C@H](CCCCCCCCCCCCCC)[C@H]([C@H](CO)N)O
Canonical 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
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Cite this record
CBID:63736 http://www.chembase.cn/molecule-63736.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,3S,4R)-2-aminooctadecane-1,3,4-triol
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IUPAC Traditional name
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Synonyms
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(2S,3S,4R)-2-Amino-1,3,4-octadecanetriol
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Phytosphingosine
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(+)-D-ribo-Phytosphingosine
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4-D-Hydroxysphinganine
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4D-Hydroxysphinganine
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C18-Phytosphingosine
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D-ribo-1,3,4-Trihydroxy-2-aminooctadecane
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D-ribo-Phytosphingosine
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Phytosphingosine
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.447719
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H Acceptors
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4
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H Donor
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4
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LogD (pH = 5.5)
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0.81708914
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LogD (pH = 7.4)
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2.1886828
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Log P
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3.6976907
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Molar Refractivity
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92.2909 cm3
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Polarizability
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37.26658 Å3
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Polar Surface Area
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86.71 Å2
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Rotatable Bonds
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16
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
Toronto Research Chemicals -
P398990
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Phytosphingosine is a natural anti-microbial compound and it is involved in several cellular processes such as cell differentiation and anti-inflammation. |
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Chuong, C., et al.: Exp. Dermatol., 11, 159 (2002)
- • Bustin, S., et al.: J. Mol. Endocrinol., 29, 23 (2002)
- • Kim, S., et al.: Mol. Med., 12, 17 (2002)
- • Pavicic, T., et al.: Int. J. Cosmetic Sci., 29, 181 (2002)
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PATENTS
PATENTS
PubChem Patent
Google Patent