LIPID MAPS

Structure Database (LMSD)

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Common Name

Cer(t18:0/31:0(2OH))

Systematic Name

N-(2-hydroxyhentriacontanoyl)-4R-hydroxysphinganine

Synonyms

N-(2-hydroxyhentriacontanoyl)-hydroxysphinganine
Cer[AP]

LM ID

LMSP02030073

Formula

C₄₉H₉₉NO₅

Exact Mass

Calculate m/z

781.752324

Sum Composition

Cer 49:0;O4

Abbrev Chains

Cer 18:0;O3/31:0;O

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Homo sapiens (#9606)

Mammalia (#40674)

Comparative profiling and comprehensive quantification of stratum corneum ceramides in humans and mice by LC/MS/MS.,
J Lipid Res, 2020

Pubmed ID: 32265320

DOI: 10.1194/jlr.RA120000671

String Representations

InChiKey (Click to copy)

JHDNFNUICHAONB-YKHQHKJGSA-N

InChi (Click to copy)

InChI=1S/C49H99NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-47(53)49(55)50-45(44-51)48(54)46(52)42-40-38-36-34-32-16-14-12-10-8-6-4-2/h45-48,51-54H,3-44H2,1-2H3,(H,50,55)/t45-,46+,47?,48-/m0/s1

SMILES (Click to copy)

[C@](CO)([H])(NC(C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC

Other Databases

PubChem CID

171119537

Calculated Physicochemical Properties

Heavy Atoms 55

Rings 0

Aromatic Rings 0

Rotatable Bonds 46

Van der Waals Molecular Volume 908.57

Topological Polar Surface Area 110.02

Hydrogen Bond Donors 5

Hydrogen Bond Acceptors 6

logP 15.01

Molar Refractivity 240.22

Admin

Created at

7th May 2020

Updated at