Structure Database (LMSD)

Common Name
Obscuraminol D
Systematic Name
1-deoxy-9Z-hexadecasphingenine
Synonyms
LM ID
LMSP01080076
Status
Active
Exact Mass
Calculate m/z
255.256214
Formula
C16H33NO
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Sphingoid bases [SP01]
Sphingoid base analogs [SP0108]

String Representations

InChiKey (Click to copy)
SHEYJRIILVVUIW-LWULTOEVSA-N
InChi (Click to copy)
InChI=1S/C16H33NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15(2)17/h8-9,15-16,18H,3-7,10-14,17H2,1-2H3/b9-8-/t15-,16+/m0/s1
SMILES (Click to copy)
C[C@H](N)[C@H](O)CCCCC/C=C\CCCCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pseudodistoma (#282280)
Ascidiacea (#7713)
Obscuraminols, new unsaturated amino alcohols from the tunicate Pseudodistoma obscurum: structure andabsolute cofiguration,
Tetrahedron, 2001

Other Databases

PubChem CID
101101127

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 302.51
Topological Polar Surface Area 46.25
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 4.74
Molar Refractivity 81.66

Admin

Created at
24th Dec 2020
Updated at
24th Dec 2020