Structure Database (LMSD)
Common Name
Dehydrophytosphingosine
Systematic Name
4R-hydroxysphing-8E-enine
Synonyms
- 4-hydroxy-8-sphingenine
LM ID
LMSP01030002
Formula
Exact Mass
Calculate m/z
315.277344
Sum Composition
Status
Curated
3D model of Dehydrophytosphingosine
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
CQKNELOTFUSOTP-HMTIOLNVSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
OC[C@]([H])(N)[C@]([H])(O)[C@@](O)([H])CCC/C=C/CCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
0
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
354.69
Topological Polar Surface Area
86.71
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
4
logP
4.04
Molar Refractivity
94.70
Admin
Created at
-
Updated at
13th Oct 2021