Structure Database (LMSD)

Systematic Name
NeuAcα2-3Galβ1-4GlcNAcβ1-6(NeuAcβ2-3Galβ1-4GlcNAcβ1-3)Galβ1-4GlcNAcβ1-6(NeuAcβ2-3Galβ1-4GlcNAcβ1-3)Galβ1-4GlcNAcβ1-6(NeuAcβ2-3Galβ1-4GlcNAcβ1-3)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601GD04
Formula
C194H328N12O115
Exact Mass
Calculate m/z
4666.018713
Sum Composition
Hex(9)-HexNAc(7)-NeuAc(4)-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)
OATSLAYXYVKGJH-UKNFPLAKSA-N
InChi (Click to copy)
InChI=1S/C194H328N12O115/c1-14-16-18-20-22-24-26-28-29-30-31-32-33-35-37-39-41-43-45-47-110(244)206-84(85(235)46-44-42-40-38-36-34-27-25-23-21-19-17-15-2)69-282-178-142(265)141(264)158(106(68-223)298-178)309-179-143(266)163(126(249)94(56-211)286-179)310-174-118(202-80(10)231)137(260)154(102(64-219)294-174)304-182-146(269)166(313-177-121(205-83(13)234)140(263)157(105(67-222)297-177)308-186-150(273)170(130(253)98(60-215)290-186)321-194(190(280)281)51-89(239)114(198-76(6)227)162(317-194)125(248)93(243)55-210)133(256)109(301-182)72-284-172-116(200-78(8)229)135(258)152(100(62-217)292-172)302-180-144(267)164(311-175-119(203-81(11)232)138(261)155(103(65-220)295-175)306-184-148(271)168(128(251)96(58-213)288-184)319-192(188(276)277)49-87(237)112(196-74(4)225)160(315-192)123(246)91(241)53-208)131(254)107(299-180)70-283-171-115(199-77(7)228)134(257)151(99(61-216)291-171)303-181-145(268)165(312-176-120(204-82(12)233)139(262)156(104(66-221)296-176)307-185-149(272)169(129(252)97(59-214)289-185)320-193(189(278)279)50-88(238)113(197-75(5)226)161(316-193)124(247)92(242)54-209)132(255)108(300-181)71-285-173-117(201-79(9)230)136(259)153(101(63-218)293-173)305-183-147(270)167(127(250)95(57-212)287-183)318-191(187(274)275)48-86(236)111(195-73(3)224)159(314-191)122(245)90(240)52-207/h44,46,84-109,111-186,207-223,235-243,245-273H,14-43,45,47-72H2,1-13H3,(H,195,224)(H,196,225)(H,197,226)(H,198,227)(H,199,228)(H,200,229)(H,201,230)(H,202,231)(H,203,232)(H,204,233)(H,205,234)(H,206,244)(H,274,275)(H,276,277)(H,278,279)(H,280,281)/b46-44+/t84-,85+,86-,87-,88-,89-,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126-,127-,128-,129-,130-,131-,132-,133-,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159+,160+,161+,162+,163-,164-,165-,166-,167-,168-,169-,170-,171+,172+,173+,174-,175+,176+,177+,178+,179-,180-,181-,182-,183-,184-,185-,186-,191-,192-,193-,194-/m0/s1
SMILES (Click to copy)
O(C[C@]([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@]%11(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C%11)C(O)=O)[C@H]%10O)[C@H](O)[C@H]9NC(=O)C)[C@H](O)[C@H](O[C@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@]%11(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C%11)C(O)=O)[C@H]%10O)[C@H](O)[C@H]9NC(=O)C)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@]9(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C9)C(O)=O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O

Other Databases

PubChem CID
44263159

Calculated Physicochemical Properties

Heavy Atoms 321
Rings 20
Aromatic Rings 0
Rotatable Bonds 119
Van der Waals Molecular Volume 4215.53
Topological Polar Surface Area 2021.65
Hydrogen Bond Donors 71
Hydrogen Bond Acceptors 127
logP 3.13
Molar Refractivity 1106.87

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Created at
-
Updated at
2nd Sep 2021