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(d18:1/20:0)

Synonyms

LM ID

LMSP0601GD03

Formula

C₁₉₂H₃₂₄N₁₂O₁₁₅

Exact Mass

Calculate m/z

4637.987413

Sum Composition

Hex(9)-HexNAc(7)-NeuAc(4)-Cer 38:1;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)

PXCHNNVATPFTRE-PDBLGOLFSA-N

InChi (Click to copy)

InChI=1S/C192H324N12O115/c1-14-16-18-20-22-24-26-28-29-30-31-33-35-37-39-41-43-45-108(242)204-82(83(233)44-42-40-38-36-34-32-27-25-23-21-19-17-15-2)67-280-176-140(263)139(262)156(104(66-221)296-176)307-177-141(264)161(124(247)92(54-209)284-177)308-172-116(200-78(10)229)135(258)152(100(62-217)292-172)302-180-144(267)164(311-175-119(203-81(13)232)138(261)155(103(65-220)295-175)306-184-148(271)168(128(251)96(58-213)288-184)319-192(188(278)279)49-87(237)112(196-74(6)225)160(315-192)123(246)91(241)53-208)131(254)107(299-180)70-282-170-114(198-76(8)227)133(256)150(98(60-215)290-170)300-178-142(265)162(309-173-117(201-79(11)230)136(259)153(101(63-218)293-173)304-182-146(269)166(126(249)94(56-211)286-182)317-190(186(274)275)47-85(235)110(194-72(4)223)158(313-190)121(244)89(239)51-206)129(252)105(297-178)68-281-169-113(197-75(7)226)132(255)149(97(59-214)289-169)301-179-143(266)163(310-174-118(202-80(12)231)137(260)154(102(64-219)294-174)305-183-147(270)167(127(250)95(57-212)287-183)318-191(187(276)277)48-86(236)111(195-73(5)224)159(314-191)122(245)90(240)52-207)130(253)106(298-179)69-283-171-115(199-77(9)228)134(257)151(99(61-216)291-171)303-181-145(268)165(125(248)93(55-210)285-181)316-189(185(272)273)46-84(234)109(193-71(3)222)157(312-189)120(243)88(238)50-205/h42,44,82-107,109-184,205-221,233-241,243-271H,14-41,43,45-70H2,1-13H3,(H,193,222)(H,194,223)(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,204,242)(H,272,273)(H,274,275)(H,276,277)(H,278,279)/b44-42+/t82-,83+,84-,85-,86-,87-,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,109+,110+,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-,189-,190-,191-,192-/m0/s1

SMILES (Click to copy)

O(C[C@]([H])(NC(CCCCCCCCCCCCCCCCCCC)=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

PubChem CID

44263158

Heavy Atoms 319

Rings 20

Aromatic Rings 0

Rotatable Bonds 117

Van der Waals Molecular Volume 4180.93

Topological Polar Surface Area 2021.65

Hydrogen Bond Donors 71

Hydrogen Bond Acceptors 127

logP 2.35

Molar Refractivity 1097.64