Structure Database (LMSD)

Systematic Name
GalNAcβ1-4(NeuGcα2-3)Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601BZ04
Formula
C85H152N4O37
Exact Mass
Calculate m/z
1821.013551
Sum Composition
Hex(3)-HexNAc(2)-NeuGc-Cer 40:1;O2
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Acidic glycosphingolipids [SP06]
Gangliosides [SP0601]

String Representations

InChiKey (Click to copy)
OAWFHFKEISBPJN-KUCYQAAVSA-N
InChi (Click to copy)
InChI=1S/C85H152N4O37/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-59(102)88-50(51(99)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)47-115-81-70(110)68(108)74(56(43-93)118-81)122-82-71(111)69(109)73(57(44-94)119-82)121-80-63(87-49(4)98)76(66(106)55(42-92)117-80)124-83-72(112)78(75(58(45-95)120-83)123-79-62(86-48(3)97)67(107)65(105)54(41-91)116-79)126-85(84(113)114)39-52(100)61(89-60(103)46-96)77(125-85)64(104)53(101)40-90/h35,37,50-58,61-83,90-96,99-101,104-112H,5-34,36,38-47H2,1-4H3,(H,86,97)(H,87,98)(H,88,102)(H,89,103)(H,113,114)/b37-35+/t50-,51+,52-,53+,54+,55+,56+,57+,58+,61+,62+,63+,64+,65-,66-,67+,68+,69+,70+,71+,72+,73-,74+,75-,76+,77+,78+,79-,80-,81+,82-,83-,85-/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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262375

Calculated Physicochemical Properties

Heavy Atoms 126
Rings 6
Aromatic Rings 0
Rotatable Bonds 61
Van der Waals Molecular Volume 1758.29
Topological Polar Surface Area 661.25
Hydrogen Bond Donors 24
Hydrogen Bond Acceptors 37
logP 9.19
Molar Refractivity 463.28

Admin

Created at
-
Updated at
26th Jul 2021