Structure Database (LMSD)

Common Name
Termitomycesphin B
Systematic Name
N-(2R-hydroxy-octadecanoyl)-1-β-glucosyl-8-hydroxy,9-methylene-sphing-4E-enine
Synonyms
LM ID
LMSP05010097
Formula
C43H81NO10
Exact Mass
Calculate m/z
771.586049
Sum Composition
HexCer 37:2;O4
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)
YGHZUFAKQVBOFS-UHOUMNMTSA-N
InChi (Click to copy)
InChI=1S/C43H81NO10/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-24-30-37(48)42(52)44-34(32-53-43-41(51)40(50)39(49)38(31-45)54-43)36(47)29-26-25-28-35(46)33(3)27-23-21-19-11-9-7-5-2/h26,29,34-41,43,45-51H,3-25,27-28,30-32H2,1-2H3,(H,44,52)/b29-26+/t34-,35?,36+,37+,38+,39+,40-,41+,43+/m0/s1
SMILES (Click to copy)
C([C@H](NC([C@H](O)CCCCCCCCCCCCCCCC)=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
10101719

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 1
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 831.08
Topological Polar Surface Area 191.24
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 9.42
Molar Refractivity 220.31

Admin

Created at
21st May 2020
Updated at
21st May 2020