Structure Database (LMSD)

Common Name
Termitomycesphin D
Systematic Name
N-(2R-hydroxy-octadecanoyl)-1-β-glucosyl-9-hydroxy-9-methyl-sphing-4E,7E-dienine
Synonyms
LM ID
LMSP05010098
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)
QAILYARUQKXWON-FLBUHPAXSA-N
InChi (Click to copy)
InChI=1S/C43H81NO10/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-24-29-36(47)41(51)44-34(33-53-42-40(50)39(49)38(48)37(32-45)54-42)35(46)28-25-23-27-31-43(3,52)30-26-22-20-11-9-7-5-2/h25,27-28,31,34-40,42,45-50,52H,4-24,26,29-30,32-33H2,1-3H3,(H,44,51)/b28-25+,31-27+/t34-,35+,36+,37+,38+,39-,40+,42+,43?/m0/s1
SMILES (Click to copy)
C([C@H](NC([C@H](O)CCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/C/C=C/C(O)(C)CCCCCCCCC)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

PubChem CID
10395414

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 1
Aromatic Rings 0
Rotatable Bonds 34
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

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