Structure Database (LMSD)
Systematic Name
9-OAc-NeuAcα2-8NeuAcα2-8NeuAcα2-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601BK04
Formula
Exact Mass
Calculate m/z
1861.008466
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)
YMJVRXLSUQYCSO-PPKKLZQNSA-N
InChi (Click to copy)
InChI=1S/C87H152N4O38/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(105)91-54(55(100)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-120-80-73(111)72(110)75(63(47-95)122-80)123-81-74(112)79(69(107)60(44-92)121-81)129-87(84(117)118)43-58(103)67(90-52(5)98)78(128-87)71(109)62(46-94)125-86(83(115)116)42-57(102)66(89-51(4)97)77(127-86)70(108)61(45-93)124-85(82(113)114)41-56(101)65(88-50(3)96)76(126-85)68(106)59(104)49-119-53(6)99/h37,39,54-63,65-81,92-95,100-104,106-112H,7-36,38,40-49H2,1-6H3,(H,88,96)(H,89,97)(H,90,98)(H,91,105)(H,113,114)(H,115,116)(H,117,118)/b39-37+/t54-,55+,56-,57-,58-,59+,60+,61+,62+,63+,65+,66+,67+,68+,69-,70+,71+,72+,73+,74+,75+,76+,77+,78+,79-,80+,81-,85+,86+,87-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)COC(=O)C)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@@H](O)[C@@H](CO)O2)[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
129
Rings
5
Aromatic Rings
0
Rotatable Bonds
65
Van der Waals Molecular Volume
1806.12
Topological Polar Surface Area
680.93
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
42
logP
9.94
Molar Refractivity
470.67
Admin
Created at
-
Updated at
27th Aug 2021