Structure Database (LMSD)
Common Name
Systematic Name
N-(2R-hydroxy-15-methyl-3E-octadecenoyl)-4E,10E,12E-sphingatrienine
Synonyms
LM ID
LMSP02010095
Formula
Exact Mass
Calculate m/z
589.507009
Sum Composition
Status
Active
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
WTKXLDJIBUCSPZ-OOXMFWFLSA-N
InChi (Click to copy)
InChI=1S/C37H67NO4/c1-4-6-8-9-10-11-12-13-14-17-20-23-26-30-35(40)34(32-39)38-37(42)36(41)31-27-24-21-18-15-16-19-22-25-29-33(3)28-7-5-2/h12-14,17,26-27,30-31,33-36,39-41H,4-11,15-16,18-25,28-29,32H2,1-3H3,(H,38,42)/b13-12+,17-14+,30-26+,31-27+/t33?,34-,35+,36+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC([C@H](O)/C=C/CCCCCCCCCC(C)CCCC)=O)[C@]([H])(O)/C=C/CC/C=C/C=C/CCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
0
Aromatic Rings
0
Rotatable Bonds
29
Van der Waals Molecular Volume
681.62
Topological Polar Surface Area
89.79
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
4
logP
10.03
Molar Refractivity
182.47
Admin
Created at
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Updated at
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