Structure Database (LMSD)
Systematic Name
9-OAc-NeuAcα2-8NeuAcα2-8NeuAcα2-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0601BK07
Formula
Exact Mass
Calculate m/z
1887.024116
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)
VGWCPUAAUWNMAD-QCMRILBSSA-N
InChi (Click to copy)
InChI=1S/C89H154N4O38/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(107)93-56(57(102)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-122-82-75(113)74(112)77(65(49-97)124-82)125-83-76(114)81(71(109)62(46-94)123-83)131-89(86(119)120)45-60(105)69(92-54(5)100)80(130-89)73(111)64(48-96)127-88(85(117)118)44-59(104)68(91-53(4)99)79(129-88)72(110)63(47-95)126-87(84(115)116)43-58(103)67(90-52(3)98)78(128-87)70(108)61(106)51-121-55(6)101/h21-22,39,41,56-65,67-83,94-97,102-106,108-114H,7-20,23-38,40,42-51H2,1-6H3,(H,90,98)(H,91,99)(H,92,100)(H,93,107)(H,115,116)(H,117,118)(H,119,120)/b22-21-,41-39+/t56-,57+,58-,59-,60-,61+,62+,63+,64+,65+,67+,68+,69+,70+,71-,72+,73+,74+,75+,76+,77+,78+,79+,80+,81-,82+,83-,87+,88+,89-/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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
131
Rings
5
Aromatic Rings
0
Rotatable Bonds
66
Van der Waals Molecular Volume
1838.08
Topological Polar Surface Area
680.93
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
42
logP
10.50
Molar Refractivity
479.81
Admin
Created at
-
Updated at
27th Aug 2021