Structure Database (LMSD)

Common Name
Cortenuamide B
Systematic Name
N-(2R-hydroxy-tricosanoyl)-1-β-glucosyl-9-methyl-sphing-4E,8E-dienine
Synonyms
LM ID
LMSP05010110
Formula
C48H91NO9
Exact Mass
Calculate m/z
825.669384
Sum Composition
HexCer 42:2;O3
Abbrev Chains
GlcCer 19:2;O2/23:0;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
Cortinarius tenuipes (#439025)
Agaricomycetes (#155619)
New cerebrosides from the basidiomycete Cortinarius tenuipes.,
Lipids, 2003
Pubmed ID: 12669823

String Representations

InChiKey (Click to copy)
QRHLRNZLQWPTFA-QBWVOTCSSA-N
InChi (Click to copy)
InChI=1S/C48H91NO9/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-25-27-31-36-42(52)47(56)49-40(38-57-48-46(55)45(54)44(53)43(37-50)58-48)41(51)35-32-28-30-34-39(3)33-29-26-24-11-9-7-5-2/h32,34-35,40-46,48,50-55H,4-31,33,36-38H2,1-3H3,(H,49,56)/b35-32+,39-34+/t40-,41+,42+,43+,44+,45-,46+,48+/m0/s1
SMILES (Click to copy)
C([C@H](NC([C@H](O)CCCCCCCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CC/C=C(\C)/CCCCCCCCC)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

PubChem CID
171119946

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 1
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 908.79
Topological Polar Surface Area 171.01
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 12.12
Molar Refractivity 241.49

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Created at
22nd May 2020
Updated at
19th Mar 2024