LIPID MAPS

Structure Database (LMSD)

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Common Name

Aplidiasphingosine

Systematic Name

2S-amino-5,9,13,17-tetramethyl-8E,16-octadecadiene-1,3R,14-triol

Synonyms

LM ID

LMSP01080016

Formula

C₂₂H₄₃NO₃

Exact Mass

Calculate m/z

369.324294

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Aplidium (#201956)

Ascidiacea (#7713)

Biodiversity of sphingoid bases ("sphingosines") and related amino alcohols.,
J Lipid Res, 2008

Pubmed ID: 18499644

DOI: 10.1194/jlr.R800012-JLR200

String Representations

InChiKey (Click to copy)

ASNURABVVXFZSH-CGWCWHFRSA-N

InChi (Click to copy)

InChI=1S/C22H43NO3/c1-16(2)12-13-21(25)19(5)11-7-9-17(3)8-6-10-18(4)14-22(26)20(23)15-24/h8,12,18-22,24-26H,6-7,9-11,13-15,23H2,1-5H3/b17-8+/t18?,19?,20-,21?,22+/m0/s1

SMILES (Click to copy)

C([C@H](N)[C@H](O)CC(C)CC/C=C(\C)/CCCC(C)C(O)C/C=C(\C)/C)O

Other Databases

CHEBI ID

73894

PubChem CID

42608352

Calculated Physicochemical Properties

Heavy Atoms 26

Rings 0

Aromatic Rings 0

Rotatable Bonds 14

Van der Waals Molecular Volume 421.25

Topological Polar Surface Area 86.71

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 3

logP 5.09

Molar Refractivity 112.94

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