Structure Database (LMSD)

Common Name
GlcCer(t16:0(14Me)/24:0(2OH[R]))
Systematic Name
N-(2R-hydroxy-tetracosanoyl)-1-β-D-glucopyranosyl-4R-hydroxy-14-methyl-hexadecasphinganine
Synonyms
  • (2S,3R,4R)-1-O-(beta-D-glucopyranosyl)-2-[(2R)-2-hydroxytetracosanoylamino]-14-methylhexadecan-3,4-diol
LM ID
LMSP05010199
Formula
C47H93NO10
Exact Mass
Calculate m/z
831.679949
Sum Composition
HexCer 41:0;O4
Abbrev Chains
GlcCer 17:0;O3/24:0;O
Status
Active
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)
YKFZPXKUBJGEOF-MZRDLPCRSA-N
InChi (Click to copy)
InChI=1S/C47H93NO10/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28-31-34-40(51)46(56)48-38(36-57-47-45(55)44(54)43(53)41(35-49)58-47)42(52)39(50)33-30-27-25-22-23-26-29-32-37(3)5-2/h37-45,47,49-55H,4-36H2,1-3H3,(H,48,56)/t37?,38-,39+,40+,41+,42-,43+,44-,45+,47+/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)CCCCCCCCCCCCCCCCCCCCCC

Other Databases

PubChem CID
101204035

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 1
Aromatic Rings
Rotatable Bonds 40
Van der Waals Molecular Volume 905.56
Topological Polar Surface Area 191.24
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 11.29
Molar Refractivity 238.90

Admin

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