Structure Database (LMSD)

Systematic Name
N-(2R-hydroxy-heptadecanoyl)-1-β-glucosyl-9-methyl-sphing-4E,8E-dienine
Synonyms
LM ID
LMSP05010114
Formula
C42H79NO9
Exact Mass
Calculate m/z
741.575484
Sum Composition
HexCer 36:2;O3
Abbrev Chains
GlcCer 19:2;O2/17:0;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
Polyporus (#5637)
Agaricomycetes (#155619)
New glycosphingolipid containing an unusual sphingoid base from the basidiomycete Polyporus ellisii.,
Lipids, 2001
Pubmed ID: 11432466

String Representations

InChiKey (Click to copy)
JSPNNZKWADNWHI-PNANGNLXSA-N
InChi (Click to copy)
InChI=1S/C42H79NO9/c1-4-6-8-10-12-13-14-15-16-17-19-21-25-30-36(46)41(50)43-34(32-51-42-40(49)39(48)38(47)37(31-44)52-42)35(45)29-26-22-24-28-33(3)27-23-20-18-11-9-7-5-2/h26,28-29,34-40,42,44-49H,4-25,27,30-32H2,1-3H3,(H,43,50)/b29-26+,33-28+/t34-,35+,36+,37+,38+,39-,40+,42+/m0/s1
SMILES (Click to copy)
C([C@H](NC([C@H](O)CCCCCCCCCCCCCCC)=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
70691586

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 1
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 804.99
Topological Polar Surface Area 171.01
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 9.77
Molar Refractivity 213.79

Admin

Created at
22nd May 2020
Updated at
9th Feb 2021