Structure Database (LMSD)

OH OH OH O OH OH OH NH O HO O
Common Name
GlcCer(t16:0(14Me)/22:0(2OH[R]))
Systematic Name
N-(2R-hydroxy-docosanoyl)-1-β-D-glucopyranosyl-4R-hydroxy-14-methyl-hexadecasphinganine
Synonyms
  • (2S,3R,4R)-1-O-(beta-D-glucopyranosyl)-2-[(2R)-2-hydroxydocosanoylamino]-14-methylhexadecan-3,4-diol
  • CE-3-2
LM ID
LMSP05010201
Formula
C45H89NO10
Exact Mass
Calculate m/z
803.648649
Sum Composition
HexCer 39:0;O4
Abbrev Chains
GlcCer 17:0;O3/22:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
YCNJUALTJHZPNL-DQWQESEQSA-N
InChi (Click to copy)
InChI=1S/C45H89NO10/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-38(49)44(54)46-36(34-55-45-43(53)42(52)41(51)39(33-47)56-45)40(50)37(48)31-28-25-23-20-21-24-27-30-35(3)5-2/h35-43,45,47-53H,4-34H2,1-3H3,(H,46,54)/t35?,36-,37+,38+,39+,40-,41+,42-,43+,45+/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)CCCCCCCCCCCCCCCCCCCC

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

Other Databases

PubChem CID
10843059

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 1
Aromatic Rings
Rotatable Bonds 38
Van der Waals Molecular Volume 870.96
Topological Polar Surface Area 191.24
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 10.51
Molar Refractivity 229.66

Admin

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