LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

GlcCer(t21:1(13cy3)/22:1(16E)(2OH[S],15OOH))

Systematic Name

N-(15-hydroperoxy-2R-hydroxy-16E-docosenoyl)-1-β-glucopyranosyl-4R-hydroxy-13S,14R-methylene-eicosasphingenine

Synonyms

LM ID

LMSP05010152

Formula

C₄₉H₉₃NO₁₂

Exact Mass

Calculate m/z

887.669779

Sum Composition

HexCer 43:2;O6

Abbrev Chains

GlcCer 21:1;O3/22:1;O3

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

unclassified Aulosaccus (#2642991)

Hexactinellida (#60882)

Structural Analysis of Oxidized Cerebrosides from the Extract of Deep-Sea Sponge Aulosaccus sp.: Occurrence of Amide-Linked Allylically Oxygenated Fatty Acids.,
Molecules, 2020

Pubmed ID: 33371471

DOI: 10.3390/molecules25246047

String Representations

InChiKey (Click to copy)

UXTHABGTMZZTLR-YOFMZMMFSA-N

InChi (Click to copy)

InChI=1S/C49H93NO12/c1-3-5-7-17-24-30-39(62-59)31-25-19-13-11-9-10-12-14-21-27-33-42(53)48(58)50-40(36-60-49-47(57)46(56)45(55)43(35-51)61-49)44(54)41(52)32-26-20-16-15-18-23-29-38-34-37(38)28-22-8-6-4-2/h24,30,37-47,49,51-57,59H,3-23,25-29,31-36H2,1-2H3,(H,50,58)/b30-24+/t37-,38+,39?,40+,41-,42-,43-,44+,45-,46+,47-,49-/m1/s1

SMILES (Click to copy)

[C@@]([C@]([H])(O)[C@H](O)CCCCCCCC[C@H]1C[C@H]1CCCCCC)(CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)([H])NC([C@H](O)CCCCCCCCCCCCC(OO)/C=C/CCCCC)=O