Structure Database (LMSD)
Systematic Name
Galα1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0502AY01
Formula
Exact Mass
Calculate m/z
1833.934694
Sum Composition
Status
Computationally Generated
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)
DTAQUQHRTDDORG-KCCVBXHUSA-N
InChi (Click to copy)
InChI=1S/C82H147NO43/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-41(92)40(83-50(93)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)39-111-75-61(104)58(101)68(48(37-90)118-75)120-77-62(105)59(102)69(49(38-91)119-77)121-78-63(106)71(53(96)43(32-85)113-78)123-80-65(108)73(55(98)45(34-87)115-80)125-82-67(110)74(56(99)47(36-89)117-82)126-81-66(109)72(54(97)46(35-88)116-81)124-79-64(107)70(52(95)44(33-86)114-79)122-76-60(103)57(100)51(94)42(31-84)112-76/h27,29,40-49,51-82,84-92,94-110H,3-26,28,30-39H2,1-2H3,(H,83,93)/b29-27+/t40-,41+,42+,43+,44+,45+,46+,47+,48+,49+,51-,52-,53-,54-,55-,56-,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+/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
126
Rings
8
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1711.97
Topological Polar Surface Area
719.32
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
43
logP
6.75
Molar Refractivity
452.53
Admin
Created at
-
Updated at
26th Jul 2021