LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-8NeuAcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601AE02

Formula

C₉₀H₁₅₈N₄O₄₄

Exact Mass

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1999.024906

Sum Composition

Hex(4)-HexNAc-NeuAc(2)-Cer 36:1;O2

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

BOGDWPZEXNMIGT-YVIUSTHUSA-N

InChi (Click to copy)

InChI=1S/C90H158N4O44/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-60(109)94-49(50(105)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)45-125-83-71(117)69(115)75(58(43-100)129-83)131-84-72(118)70(116)76(59(44-101)130-84)132-85-73(119)80(66(112)55(40-97)127-85)134-82-63(93-48(5)104)77(65(111)54(39-96)126-82)133-86-74(120)81(67(113)56(41-98)128-86)138-90(88(123)124)37-52(107)62(92-47(4)103)79(137-90)68(114)57(42-99)135-89(87(121)122)36-51(106)61(91-46(3)102)78(136-89)64(110)53(108)38-95/h32,34,49-59,61-86,95-101,105-108,110-120H,6-31,33,35-45H2,1-5H3,(H,91,102)(H,92,103)(H,93,104)(H,94,109)(H,121,122)(H,123,124)/b34-32+/t49-,50+,51-,52-,53+,54+,55+,56+,57+,58+,59+,61+,62+,63+,64+,65-,66-,67-,68+,69+,70+,71+,72+,73+,74+,75+,76-,77+,78+,79+,80-,81-,82-,83+,84-,85+,86-,89+,90-/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]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@]6(O[C@@]([H])([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)CO)[C@H](NC(=O)C)[C@@H](O)C6)C(O)=O)[C@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC