Structure Database (LMSD)

Common Name
Termitomycesphin A
Systematic Name
N-(2R-hydroxy-hexadecanoyl)-1-β-glucosyl-8-hydroxy,9-methylene-sphing-4E-enine
Synonyms
LM ID
LMSP05010118
Formula
C41H77NO10
Exact Mass
Calculate m/z
743.554749
Sum Composition
HexCer 35:2;O4
Abbrev Chains
GlcCer 19:2;O3/16:0;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
Termitomyces albuminosus (#79931)
Agaricomycetes (#155619)
Termitomycesphins A–D, Novel Neuritogenic Cerebrosides from the Edible Chinese Mushroom Termitomyces albuminosus,
Tetrahedron, 2000

String Representations

InChiKey (Click to copy)
OJWZQESYKTYPLG-RSPWGLAKSA-N
InChi (Click to copy)
InChI=1S/C41H77NO10/c1-4-6-8-10-12-13-14-15-16-18-20-22-28-35(46)40(50)42-32(30-51-41-39(49)38(48)37(47)36(29-43)52-41)34(45)27-24-23-26-33(44)31(3)25-21-19-17-11-9-7-5-2/h24,27,32-39,41,43-49H,3-23,25-26,28-30H2,1-2H3,(H,42,50)/b27-24+/t32-,33?,34+,35+,36+,37+,38-,39+,41+/m0/s1
SMILES (Click to copy)
C([C@H](NC([C@H](O)CCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCC(O)C(=C)CCCCCCCCC)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

PubChem CID
42608351

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 1
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 796.48
Topological Polar Surface Area 191.24
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 8.64
Molar Refractivity 211.08

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Created at
-
Updated at
10th Feb 2021