Structure Database (LMSD)

Common Name
GlcCer(t16:0(14Me)/23:0(2OH[R]))
Systematic Name
N-(2R-hydroxy-tricosanoyl)-1-β-D-glucopyranosyl-4R-hydroxy-14-methyl-hexadecasphinganine
Synonyms
  • (2S,3R,4R)-1-O-(beta-D-glucopyranosyl)-2-[(2R)-2-hydroxytricosanoylamino]-14-methylhexadecan-3,4-diol
LM ID
LMSP05010200
Formula
C46H91NO10
Exact Mass
Calculate m/z
817.6643
Sum Composition
HexCer 40:0;O4
Abbrev Chains
GlcCer 17:0;O3/23:0;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Simple Glc series [SP0501]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ceramaster patagonicus (#136955)
Asteroidea (#7588)
New Ceramides and Cerebrosides from the Deep-Sea Far Eastern Starfish Ceramaster patagonicus.,
Mar Drugs, 2022
Pubmed ID: 36286464

String Representations

InChiKey (Click to copy)
NGFSKYAAPYZYAJ-PCUOWOAKSA-N
InChi (Click to copy)
InChI=1S/C46H91NO10/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-30-33-39(50)45(55)47-37(35-56-46-44(54)43(53)42(52)40(34-48)57-46)41(51)38(49)32-29-26-24-21-22-25-28-31-36(3)5-2/h36-44,46,48-54H,4-35H2,1-3H3,(H,47,55)/t36?,37-,38+,39+,40+,41-,42+,43-,44+,46+/m0/s1
SMILES (Click to copy)
N([C@H]([C@@H]([C@H](O)CCCCCCCCCC(C)CC)O)CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCCC

Other Databases

PubChem CID
101204029

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 1
Aromatic Rings
Rotatable Bonds 39
Van der Waals Molecular Volume 888.26
Topological Polar Surface Area 191.24
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 10.90
Molar Refractivity 234.28

Admin

Created at
31st Oct 2022
Updated at
31st Oct 2022