Structure database (LMSD)

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LM IDLMSP01030002
Common NameDehydrophytosphingosine
Systematic Name4R-hydroxysphing-8E-enine
Synonyms4-hydroxy-8-sphingenine
Exact Mass
315.2773 (neutral)    Calculate m/z:
FormulaC18H37NO3
CategorySphingolipids [SP]
Main ClassSphingoid bases [SP01]
Sub Class4-Hydroxysphinganines (Phytosphingosines) [SP0103]
AbbrevSPB 18:1;O3
PubChem CID14757418
CHEBI ID20386
InChIKeyCQKNELOTFUSOTP-HMTIOLNVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/b11-10+/t16-,17+,18-/m0/s1
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SMILES
OC[C@]([H])(N)[C@]([H])(O)[C@@](O)([H])CCC/C=C/CCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
354.69Topological Polar
Surface Area
86.71Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
3
 logP4.04Molar
Refractivity
94.70