LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-8NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601EG05

Formula

C₉₀H₁₆₀N₄O₃₉

Exact Mass

Calculate m/z

1921.065981

Sum Composition

Hex(3)-HexNAc-NeuAc(2)-Cer 42:1;O2

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

IIFQSGCNIZHDBB-NNPKETFQSA-N

InChi (Click to copy)

InChI=1S/C90H160N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(108)94-54(55(104)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-122-84-74(115)73(114)78(63(49-100)126-84)128-85-75(116)81(69(110)59(45-96)123-85)129-83-67(93-53(5)103)72(113)77(62(48-99)125-83)127-86-76(117)82(70(111)60(46-97)124-86)133-90(88(120)121)43-57(106)66(92-52(4)102)80(132-90)71(112)61(47-98)130-89(87(118)119)42-56(105)65(91-51(3)101)79(131-89)68(109)58(107)44-95/h38,40,54-63,65-86,95-100,104-107,109-117H,6-37,39,41-50H2,1-5H3,(H,91,101)(H,92,102)(H,93,103)(H,94,108)(H,118,119)(H,120,121)/b40-38+/t54-,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-,89+,90-/m0/s1

SMILES (Click to copy)

[C@](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O[C@H]1[C@H](NC(C)=O)[C@@H](O)[C@H]([C@@H](CO)O1)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]1(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@@H](CO)O[C@]2(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@@H](CO)O)O)(O2)[H])NC(C)=O)O)O)(O1)[H])NC(C)=O)O)O)CO)O)O)O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC