LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3(Galx1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6}Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601FC01

Formula

C₁₀₅H₁₈₃N₅O₅₅

Exact Mass

Calculate m/z

2394.16767

Sum Composition

Hex(4)-HexNAc(3)-Fuc-NeuAc-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

PZTDXEUXRPZAPZ-NYFUHTEASA-N

InChi (Click to copy)

InChI=1S/C105H183N5O55/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-53(123)52(110-64(126)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)45-146-98-83(141)80(138)89(62(44-118)155-98)159-101-84(142)91(72(130)56(38-112)149-101)161-96-67(108-50(6)121)76(134)86(60(42-116)153-96)157-100-82(140)79(137)71(129)63(156-100)46-147-95-66(107-49(5)120)75(133)88(59(41-115)152-95)160-103-94(163-99-81(139)78(136)69(127)47(3)148-99)93(74(132)58(40-114)151-103)162-97-68(109-51(7)122)77(135)87(61(43-117)154-97)158-102-85(143)92(73(131)57(39-113)150-102)165-105(104(144)145)36-54(124)65(106-48(4)119)90(164-105)70(128)55(125)37-111/h32,34,47,52-63,65-103,111-118,123-125,127-143H,8-31,33,35-46H2,1-7H3,(H,106,119)(H,107,120)(H,108,121)(H,109,122)(H,110,126)(H,144,145)/b34-32+/t47-,52-,53+,54-,55+,56+,57+,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,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+,95+,96-,97-,98+,99+,100-,101-,102-,103-,105-/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](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(C)=O)[C@H]6O[C@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC