(E)-2-amino-3,4,5-trihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid
Basic information
- CAS
145401-47-4- Standard SMILES
CCCCCCC(=O)CCCCCC/C=C/C(O)C(O)C(O)C(N)(CO)C(=O)O- InChIKey
UKUPHONHODZPDA-RPQNWQSJSA-N- Molecular formula
- C21H39NO7
- Average molar mass
- 417.5 g/mol
- Monoisotopic mass
- 417.27265258
Names & identifiers
- Preferred name
- (E)-2-amino-3,4,5-trihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid
- IUPAC
- (E)-2-amino-3,4,5-trihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid
- English name
- Sphingofungin E
- Molecular formula
- C21H39NO7
- Molecular weight
- 417.54
Names & synonyms
(E)-2-amino-3,4,5-trihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acidSphingofungin E6-Eicosenoic acid, 2-amino-3,4,5-trihydroxy-2-(hydroxymethyl)-14-oxo-, (2S,3R,4R,5S,6E)-
Database identifiers
- CAS
145401-47-4- PubChem CID
- 6439482
- Nikkaji
- J519.108D
Properties
Computed structural properties
- XLogP
- -1.3
- Topological polar surface area
- 161 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 18
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 497
Physicochemical properties
- Melting point
- 147 · 147-149 °C
- Boiling point
- 675.4 · 675.4±55.0 °C(Predicted)
- Density
- 1.174 · 1.174±0.06 g/cm3(Predicted)
- pka
- 1.75 · 1.75±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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