Structure Database (LMSD)

Common Name
GalNAc-GM1b(d18:1/22:0)
Systematic Name
GalNAcβ1-4(NeuAcα2-3)Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601AZ04
Formula
C85H152N4O36
Exact Mass
Calculate m/z
1805.018636
Sum Composition
Hex(3)-HexNAc(2)-NeuAc-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)
ZGOLQUNBUWSLJH-BQQQVVPBSA-N
InChi (Click to copy)
InChI=1S/C85H152N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-60(102)89-51(52(99)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)47-114-81-70(109)68(107)74(57(44-93)117-81)121-82-71(110)69(108)73(58(45-94)118-82)120-80-63(88-50(5)98)76(66(105)56(43-92)116-80)123-83-72(111)78(75(59(46-95)119-83)122-79-62(87-49(4)97)67(106)65(104)55(42-91)115-79)125-85(84(112)113)40-53(100)61(86-48(3)96)77(124-85)64(103)54(101)41-90/h36,38,51-59,61-83,90-95,99-101,103-111H,6-35,37,39-47H2,1-5H3,(H,86,96)(H,87,97)(H,88,98)(H,89,102)(H,112,113)/b38-36+/t51-,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+,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)C)[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
44262167

Calculated Physicochemical Properties

Heavy Atoms 125
Rings 6
Aromatic Rings 0
Rotatable Bonds 60
Van der Waals Molecular Volume 1749.50
Topological Polar Surface Area 641.02
Hydrogen Bond Donors 23
Hydrogen Bond Acceptors 36
logP 9.93
Molar Refractivity 461.38

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Created at
-
Updated at
26th Jul 2021