Structure database (LMSD)

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LM IDLMSP0601AE08
Common Name-
Systematic NameNeuAcα2-8NeuAcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms-
Exact Mass
2109.1345 (neutral)    Calculate m/z:
FormulaC98H172N4O44
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassGangliosides [SP0601]
PubChem CID44262003
InChIKeyCCWSXBFSIMXWIN-XPPLFVCTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C98H172N4O44/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-
35-37-39-41-43-68(117)102-57(58(113)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)53
-133-91-79(125)77(123)83(66(51-108)137-91)139-92-80(126)78(124)84(67(52-109)138-
92)140-93-81(127)88(74(120)63(48-105)135-93)142-90-71(101-56(5)112)85(73(119)62(
47-104)134-90)141-94-82(128)89(75(121)64(49-106)136-94)146-98(96(131)132)45-60(1
15)70(100-55(4)111)87(145-98)76(122)65(50-107)143-97(95(129)130)44-59(114)69(99-
54(3)110)86(144-97)72(118)61(116)46-103/h20-21,40,42,57-67,69-94,103-109,113-116
,118-128H,6-19,22-39,41,43-53H2,1-5H3,(H,99,110)(H,100,111)(H,101,112)(H,102,117
)(H,129,130)(H,131,132)/b21-20-,42-40+/t57-,58+,59?,60?,61+,62?,63?,64?,65+,66?,
67?,69+,70+,71?,72+,73-,74-,75-,76+,77+,78+,79?,80?,81?,82?,83+,84-,85+,86?,87?,
88-,89-,90-,91+,92-,93?,94-,97+,98-/m0/s1
SMILES-
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms146Rings7Aromatic Rings0Rotatable Bonds69
 van der Waals
Molecular Volume
2027.08Topological Polar
Surface Area
779.77Hydrogen
Bond Donors
28Hydrogen
Bond Acceptors
44
 logP10.30Molar
Refractivity
533.15