Structure Database (LMSD)

Common Name
Cer(t17:0(16Me)/21:0(2OH[R]))
Systematic Name
N-(2R-hydroxyheneicosanoyl)-4R-hydroxy-16-methyl-heptadecasphinganine
Synonyms
LM ID
LMSP02030037
Status
Active
Exact Mass
Calculate m/z
641.595824
Formula
C39H79NO5
Abbrev
Cer 39:0;O4
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
N-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]

String Representations

InChiKey (Click to copy)
LCULCBPZRZFJJE-LQDUMDOSSA-N
InChi (Click to copy)
InChI=1S/C39H79NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-26-29-32-37(43)39(45)40-35(33-41)38(44)36(42)31-28-25-22-20-17-18-21-24-27-30-34(2)3/h34-38,41-44H,4-33H2,1-3H3,(H,40,45)/t35-,36+,37+,38-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC([C@H](O)CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCC(C)C

References

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

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 735.57
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 10.97
Molar Refractivity 193.98

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