Structure Database (LMSD)
Systematic Name
9-OAc-NeuAcα2-8NeuAcα2-8NeuAcα2-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601BK02
Formula
Exact Mass
Calculate m/z
1804.945866
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)
PGEXJEDVPAKYNJ-KFPRFVJBSA-N
InChi (Click to copy)
InChI=1S/C83H144N4O38/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(101)87-50(51(96)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)44-116-76-69(107)68(106)71(59(43-91)118-76)119-77-70(108)75(65(103)56(40-88)117-77)125-83(80(113)114)39-54(99)63(86-48(5)94)74(124-83)67(105)58(42-90)121-82(79(111)112)38-53(98)62(85-47(4)93)73(123-82)66(104)57(41-89)120-81(78(109)110)37-52(97)61(84-46(3)92)72(122-81)64(102)55(100)45-115-49(6)95/h33,35,50-59,61-77,88-91,96-100,102-108H,7-32,34,36-45H2,1-6H3,(H,84,92)(H,85,93)(H,86,94)(H,87,101)(H,109,110)(H,111,112)(H,113,114)/b35-33+/t50-,51+,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-,81+,82+,83-/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
125
Rings
5
Aromatic Rings
0
Rotatable Bonds
61
Van der Waals Molecular Volume
1736.92
Topological Polar Surface Area
680.93
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
42
logP
8.38
Molar Refractivity
452.20
Admin
Created at
-
Updated at
27th Aug 2021