LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Cer(t18:0/30:0)

Systematic Name

N-(triacontanoyl)-4R-hydroxysphinganine

Synonyms

N-(triacontanoyl)-phytoceramide
Cer[NP]

LM ID

LMSP02030061

Formula

C₄₈H₉₇NO₄

Exact Mass

Calculate m/z

751.741759

Sum Composition

Cer 48:0;O3

Abbrev Chains

Cer 18:0;O3/30:0

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Predict MS/MS spectrum ([M-H]-)

Main

Classification

String Representations

InChiKey (Click to copy)

HGRBEAWIMWHTJQ-QSYYFJFSSA-N

InChi (Click to copy)

InChI=1S/C48H97NO4/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(52)49-45(44-50)48(53)46(51)42-40-38-36-34-32-16-14-12-10-8-6-4-2/h45-46,48,50-51,53H,3-44H2,1-2H3,(H,49,52)/t45-,46+,48-/m0/s1

SMILES (Click to copy)

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

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

Other Databases

CHEBI ID

72028

PubChem CID

70789068

SwissLipids ID

SLM:000395650

Calculated Physicochemical Properties

Heavy Atoms 53

Rings 0

Aromatic Rings 0

Rotatable Bonds 45

Van der Waals Molecular Volume 882.48

Topological Polar Surface Area 89.79

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 5

logP 15.36

Molar Refractivity 233.70

Admin

Created at

28th Apr 2020

Updated at