LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Cer(t18:0/25:0)

Systematic Name

N-(pentacosanoyl)-4R-hydroxysphinganine

Synonyms

N-(pentacosanoyl)-phytoceramide
Cer[NP]

LM ID

LMSP02030057

Formula

C₄₃H₈₇NO₄

Exact Mass

Calculate m/z

681.663509

Sum Composition

Cer 43:0;O3

Abbrev Chains

Cer 18:0;O3/25:0

Status

Active

Show lipids differing only in stereochemistry/bond geometry

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

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)

PMJABXIZLCOFDV-MUUZQFHDSA-N

InChi (Click to copy)

InChI=1S/C43H87NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(47)44-40(39-45)43(48)41(46)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-41,43,45-46,48H,3-39H2,1-2H3,(H,44,47)/t40-,41+,43-/m0/s1

SMILES (Click to copy)

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

Other Databases

PubChem CID

145715022

Calculated Physicochemical Properties

Heavy Atoms 48

Rings 0

Aromatic Rings 0

Rotatable Bonds 40

Van der Waals Molecular Volume 795.98

Topological Polar Surface Area 89.79

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 5

logP 13.41

Molar Refractivity 210.62

Admin

Created at

28th Apr 2020

Updated at