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


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

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