Structure Database (LMSD)

Common Name
Cer(t15:0(14Me)/22:0(2OH[R]))
Systematic Name
N-(2R-hydroxydocosanoyl)-4R-hydroxy-14-methyl-pentadecasphinganine
Synonyms
LM ID
LMSP02030031
Status
Active
Exact Mass
Calculate m/z
627.580174
Formula
Abbrev


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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

String Representations

InChiKey (Click to copy)
MDBZNSRDVWLBHE-YUYNGSOASA-N
InChi (Click to copy)
InChI=1S/C38H77NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-28-31-36(42)38(44)39-34(32-40)37(43)35(41)30-27-24-22-19-20-23-26-29-33(2)3/h33-37,40-43H,4-32H2,1-3H3,(H,39,44)/t34-,35+,36+,37-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC([C@H](O)CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCC(C)C

References

Reference
New Lipids from the Tunicate Cystodytes cf. dellechiajei, as PLA2 Inhibitors
A. Loukaci, V. Bultel-Poncé, A. Longeon, M. Guyot
J. Nat. Prod. (2000) 63, 6, 799-802
https://doi.org/10.1021/np990443k

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cystodytes dellechiajei (#260824)
Ascidiacea (#7713)
New lipids from the tunicate Cystodytes cf. dellechiajei, as PLA2 inhibitors.,
J Nat Prod, 2000
Pubmed ID: 10869204

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 718.27
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 10.58
Molar Refractivity 189.36

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Created at
28th Aug 2019
Updated at
28th Aug 2019