Structure Database (LMSD)

Systematic Name
Galα1-3(Fucα1-2)Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0601CY06
Formula
C93H167N3O40
Exact Mass
Calculate m/z
1966.112597
Sum Composition
Hex(4)-HexNAc-Fuc-NeuAc-Cer 44:1;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)
DIFGFZDTCXSJNE-GTWDGYMTSA-N
InChi (Click to copy)
InChI=1S/C93H167N3O40/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(108)96-55(56(105)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-123-87-77(119)74(116)79(62(49-101)128-87)130-90-78(120)84(136-93(92(121)122)44-57(106)65(94-53(4)103)82(135-93)68(110)58(107)45-97)80(63(50-102)129-90)131-86-66(95-54(5)104)81(70(112)60(47-99)125-86)132-91-85(134-88-75(117)72(114)67(109)52(3)124-88)83(71(113)61(48-100)127-91)133-89-76(118)73(115)69(111)59(46-98)126-89/h40,42,52,55-63,65-91,97-102,105-107,109-120H,6-39,41,43-51H2,1-5H3,(H,94,103)(H,95,104)(H,96,108)(H,121,122)/b42-40+/t52-,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-,82-,83+,84-,85-,86+,87-,88-,89-,90+,91+,93+/m1/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](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262561

Calculated Physicochemical Properties

Heavy Atoms 136
Rings 7
Aromatic Rings 0
Rotatable Bonds 65
Van der Waals Molecular Volume 1902.34
Topological Polar Surface Area 693.14
Hydrogen Bond Donors 25
Hydrogen Bond Acceptors 40
logP 11.63
Molar Refractivity 502.03

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Created at
-
Updated at
26th Jul 2021