Structure Database (LMSD)
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
Exact Mass
Calculate m/z
887.669779
Sum Composition
Abbrev Chains
GlcCer 21:1;O3/22:1;O3
Status
Active
3D model of GlcCer(t21:1(13cy3)/22:1(14E)(2OH[S],16OOH))
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
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
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
Molecules, 2020
Pubmed ID:
33371471
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
62
Rings
2
Aromatic Rings
0
Rotatable Bonds
41
Van der Waals Molecular Volume
942.74
Topological Polar Surface Area
220.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
13
logP
11.38
Molar Refractivity
249.11
Admin
Created at
5th Jan 2021
Updated at
5th Jan 2021