Structure Database (LMSD)

HO H N H OH O OH H
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

Main

Classification

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

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

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Created at
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Updated at
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