LIPID MAPS

Structure Database (LMSD)

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Common Name

GT2(d18:1/16:0)

Systematic Name

GalNAcβ1-4(NeuAcα2-8NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601AO01

Formula

C₈₇H₁₅₁N₅O₄₂

Exact Mass

Calculate m/z

1937.983375

Sum Composition

Hex(2)-HexNAc-NeuAc(3)-Cer 34:1;O2

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

VEQIRBNQLSOJBN-WQAKHMPDSA-N

InChi (Click to copy)

InChI=1S/C87H151N5O42/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-50(103)49(92-60(108)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)44-123-80-71(115)70(114)73(58(42-97)125-80)127-81-72(116)78(74(59(43-98)126-81)128-79-64(91-48(6)102)69(113)66(110)55(39-94)124-79)134-87(84(121)122)37-53(106)63(90-47(5)101)77(133-87)68(112)57(41-96)130-86(83(119)120)36-52(105)62(89-46(4)100)76(132-86)67(111)56(40-95)129-85(82(117)118)35-51(104)61(88-45(3)99)75(131-85)65(109)54(107)38-93/h31,33,49-59,61-81,93-98,103-107,109-116H,7-30,32,34-44H2,1-6H3,(H,88,99)(H,89,100)(H,90,101)(H,91,102)(H,92,108)(H,117,118)(H,119,120)(H,121,122)/b33-31+/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-,85+,86+,87-/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]([C@@H]([C@@H]([C@H]3NC(C)=O)O)O)CO)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC