LIPID MAPS

Structure Database (LMSD)

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Common Name

GlcCer(t21:1(13cy3)/22:1(14E)(2OH[S],16OOH))

Systematic Name

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

Synonyms

LM ID

LMSP05010148

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)

GJZXZCYBMRTQBC-CTFLQBOTSA-N

InChi (Click to copy)

InChI=1S/C49H93NO12/c1-3-5-7-22-28-37-34-38(37)29-23-18-16-17-20-26-32-41(52)44(54)40(36-60-49-47(57)46(56)45(55)43(35-51)61-49)50-48(58)42(53)33-27-21-15-13-11-9-10-12-14-19-25-31-39(62-59)30-24-8-6-4-2/h25,31,37-47,49,51-57,59H,3-24,26-30,32-36H2,1-2H3,(H,50,58)/b31-25+/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)CCCCCCCCCCC/C=C/C(OO)CCCCCC)=O