Structure Database (LMSD)
Common Name
GlcCer(d18:2(4E,8Z)/18:0(2OH[R]))
Systematic Name
N-(2R-hydroxyoctadecanoyl)-1-β-glucosyl-4E,8Z-octadecasphingadienine
Synonyms
- 1-O-glucopyranosyl-2-N-2'-hydroxyoctatadecanoyl-4,8-sphingadienine
LM ID
LMSP05010050
Formula
Exact Mass
Calculate m/z
741.575484
Sum Composition
Abbrev Chains
GlcCer 18:2;O2/18:0;O
Status
Active
3D model of GlcCer(d18:2(4E,8Z)/18:0(2OH[R]))
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
BLFKVICPDXPVLY-XHLSDHSDSA-N
InChi (Click to copy)
InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/b22-20-,30-28+/t34-,35+,36+,37+,38+,39-,40+,42+/m0/s1
SMILES (Click to copy)
[C@](CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)([H])(NC([C@H](O)CCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CC/C=C\CCCCCCCCC
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Psychotria correae
(#1129518)
Magnoliopsida
(#3398)
Alkaloids and other compounds from Psychotria correae,
Phytochemistry, 1995
Phytochemistry, 1995
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
1
Aromatic Rings
0
Rotatable Bonds
34
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
-
Updated at
13th Apr 2021