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
No other lipid differing only in stereochemistry/bond geometry found
3D model of
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)
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
Other Databases
PubChem CID
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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