LIPID MAPS

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(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0601GD07

Formula

C₁₉₆H₃₃₀N₁₂O₁₁₅

Exact Mass

Calculate m/z

4692.034363

Sum Composition

Hex(9)-HexNAc(7)-NeuAc(4)-Cer 42:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Category

Main Class

Sub Class

Sphingolipids [SP]

Acidic glycosphingolipids [SP06]

Gangliosides [SP0601]

InChiKey (Click to copy)

PPLUIGCZJRBXDU-RMWJDZSRSA-N

InChi (Click to copy)

InChI=1S/C196H330N12O115/c1-14-16-18-20-22-24-26-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-112(246)208-86(87(237)48-46-44-42-40-38-36-27-25-23-21-19-17-15-2)71-284-180-144(267)143(266)160(108(70-225)300-180)311-181-145(268)165(128(251)96(58-213)288-181)312-176-120(204-82(10)233)139(262)156(104(66-221)296-176)306-184-148(271)168(315-179-123(207-85(13)236)142(265)159(107(69-224)299-179)310-188-152(275)172(132(255)100(62-217)292-188)323-196(192(282)283)53-91(241)116(200-78(6)229)164(319-196)127(250)95(245)57-212)135(258)111(303-184)74-286-174-118(202-80(8)231)137(260)154(102(64-219)294-174)304-182-146(269)166(313-177-121(205-83(11)234)140(263)157(105(67-222)297-177)308-186-150(273)170(130(253)98(60-215)290-186)321-194(190(278)279)51-89(239)114(198-76(4)227)162(317-194)125(248)93(243)55-210)133(256)109(301-182)72-285-173-117(201-79(7)230)136(259)153(101(63-218)293-173)305-183-147(270)167(314-178-122(206-84(12)235)141(264)158(106(68-223)298-178)309-187-151(274)171(131(254)99(61-216)291-187)322-195(191(280)281)52-90(240)115(199-77(5)228)163(318-195)126(249)94(244)56-211)134(257)110(302-183)73-287-175-119(203-81(9)232)138(261)155(103(65-220)295-175)307-185-149(272)169(129(252)97(59-214)289-185)320-193(189(276)277)50-88(238)113(197-75(3)226)161(316-193)124(247)92(242)54-209/h28-29,46,48,86-111,113-188,209-225,237-245,247-275H,14-27,30-45,47,49-74H2,1-13H3,(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,206,235)(H,207,236)(H,208,246)(H,276,277)(H,278,279)(H,280,281)(H,282,283)/b29-28-,48-46+/t86-,87+,88-,89-,90-,91-,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,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-,187-,188-,193-,194-,195-,196-/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](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)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

PubChem CID

44263162

Heavy Atoms 323

Rings 20

Aromatic Rings 0

Rotatable Bonds 120

Van der Waals Molecular Volume 4247.49

Topological Polar Surface Area 2021.65

Hydrogen Bond Donors 71

Hydrogen Bond Acceptors 127

logP 3.69

Molar Refractivity 1116.01