Structure Database (LMSD)
Systematic Name
Galα1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0502AY04
Formula
Exact Mass
Calculate m/z
1918.028594
Sum Composition
Status
Active (generated by computational methods)
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
OIHINVLFGKCQNJ-ORAMGLBRSA-N
InChi (Click to copy)
InChI=1S/C88H159NO43/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-56(99)89-46(47(98)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)45-117-81-67(110)64(107)74(54(43-96)124-81)126-83-68(111)65(108)75(55(44-97)125-83)127-84-69(112)77(59(102)49(38-91)119-84)129-86-71(114)79(61(104)51(40-93)121-86)131-88-73(116)80(62(105)53(42-95)123-88)132-87-72(115)78(60(103)52(41-94)122-87)130-85-70(113)76(58(101)50(39-92)120-85)128-82-66(109)63(106)57(100)48(37-90)118-82/h33,35,46-55,57-88,90-98,100-116H,3-32,34,36-45H2,1-2H3,(H,89,99)/b35-33+/t46-,47+,48+,49+,50+,51+,52+,53+,54+,55+,57-,58-,59-,60-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75-,76-,77-,78-,79-,80-,81+,82+,83-,84+,85+,86+,87+,88+/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O[C@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
132
Rings
8
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1815.77
Topological Polar Surface Area
719.32
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
43
logP
9.09
Molar Refractivity
480.24
Admin
Created at
-
Updated at
26th Jul 2021