LIPID MAPS

Structure Database (LMSD)

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Common Name

Cer(t18:0/27:0)

Systematic Name

N-(heptacosanoyl)-4R-hydroxysphinganine

Synonyms

N-(heptacosanoyl)-phytoceramide
Cer[NP]

LM ID

LMSP02030058

Formula

C₄₅H₉₁NO₄

Exact Mass

Calculate m/z

709.694809

Sum Composition

Cer 45:0;O3

Abbrev Chains

Cer 18:0;O3/27:0

Status

Active

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Main

Classification

String Representations

InChiKey (Click to copy)

GQBDWMHDFCUVJD-LKFPOFNCSA-N

InChi (Click to copy)

InChI=1S/C45H91NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-44(49)46-42(41-47)45(50)43(48)39-37-35-33-31-29-16-14-12-10-8-6-4-2/h42-43,45,47-48,50H,3-41H2,1-2H3,(H,46,49)/t42-,43+,45-/m0/s1

SMILES (Click to copy)

OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)[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

PubChem CID

117964287

PDB ID

WAR

Calculated Physicochemical Properties

Heavy Atoms 50

Rings 0

Aromatic Rings 0

Rotatable Bonds 42

Van der Waals Molecular Volume 830.58

Topological Polar Surface Area 89.79

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 5

logP 14.19

Molar Refractivity 219.85

Admin

Created at

28th Apr 2020

Updated at