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(d18:1/18:0)

Synonyms

LM ID

LMSP0601GD02

Formula

C₁₉₀H₃₂₀N₁₂O₁₁₅

Exact Mass

Calculate m/z

4609.956113

Sum Composition

Hex(9)-HexNAc(7)-NeuAc(4)-Cer 36:1;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)

DKJDWMXECWRRSF-JIPGGSLASA-N

InChi (Click to copy)

InChI=1S/C190H320N12O115/c1-14-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-106(240)202-80(81(231)42-40-38-36-34-32-30-27-25-23-21-19-17-15-2)65-278-174-138(261)137(260)154(102(64-219)294-174)305-175-139(262)159(122(245)90(52-207)282-175)306-170-114(198-76(10)227)133(256)150(98(60-215)290-170)300-178-142(265)162(309-173-117(201-79(13)230)136(259)153(101(63-218)293-173)304-182-146(269)166(126(249)94(56-211)286-182)317-190(186(276)277)47-85(235)110(194-72(6)223)158(313-190)121(244)89(239)51-206)129(252)105(297-178)68-280-168-112(196-74(8)225)131(254)148(96(58-213)288-168)298-176-140(263)160(307-171-115(199-77(11)228)134(257)151(99(61-216)291-171)302-180-144(267)164(124(247)92(54-209)284-180)315-188(184(272)273)45-83(233)108(192-70(4)221)156(311-188)119(242)87(237)49-204)127(250)103(295-176)66-279-167-111(195-73(7)224)130(253)147(95(57-212)287-167)299-177-141(264)161(308-172-116(200-78(12)229)135(258)152(100(62-217)292-172)303-181-145(268)165(125(248)93(55-210)285-181)316-189(185(274)275)46-84(234)109(193-71(5)222)157(312-189)120(243)88(238)50-205)128(251)104(296-177)67-281-169-113(197-75(9)226)132(255)149(97(59-214)289-169)301-179-143(266)163(123(246)91(53-208)283-179)314-187(183(270)271)44-82(232)107(191-69(3)220)155(310-187)118(241)86(236)48-203/h40,42,80-105,107-182,203-219,231-239,241-269H,14-39,41,43-68H2,1-13H3,(H,191,220)(H,192,221)(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,202,240)(H,270,271)(H,272,273)(H,274,275)(H,276,277)/b42-40+/t80-,81+,82-,83-,84-,85-,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,107+,108+,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-,187-,188-,189-,190-/m0/s1

SMILES (Click to copy)

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

44263157

Heavy Atoms 317

Rings 20

Aromatic Rings 0

Rotatable Bonds 115

Van der Waals Molecular Volume 4146.33

Topological Polar Surface Area 2021.65

Hydrogen Bond Donors 71

Hydrogen Bond Acceptors 127

logP 1.57

Molar Refractivity 1088.40