Structure Database (LMSD)
Systematic Name
Galα1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0505BL07
Formula
Exact Mass
Calculate m/z
1864.044517
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)
NEJYTJASZQLUPQ-FDBCIAHFSA-N
InChi (Click to copy)
InChI=1S/C88H157N3O38/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-60(102)91-51(52(101)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)48-116-84-72(112)70(110)78(59(47-98)123-84)126-88-74(114)80(65(105)55(43-94)120-88)128-83-61(89-49(3)99)67(107)76(57(45-96)121-83)124-86-73(113)79(64(104)54(42-93)118-86)127-82-62(90-50(4)100)68(108)77(58(46-97)122-82)125-87-75(115)81(66(106)56(44-95)119-87)129-85-71(111)69(109)63(103)53(41-92)117-85/h19-20,37,39,51-59,61-88,92-98,101,103-115H,5-18,21-36,38,40-48H2,1-4H3,(H,89,99)(H,90,100)(H,91,102)/b20-19-,39-37+/t51-,52+,53+,54+,55+,56+,57+,58+,59+,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](O[C@@H]3O[C@H](CO)[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]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
129
Rings
7
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1798.26
Topological Polar Surface Area
655.84
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
10.39
Molar Refractivity
476.89
Admin
Created at
-
Updated at
26th Jul 2021