LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-8NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601EG03

Formula

C₈₆H₁₅₂N₄O₃₉

Exact Mass

Calculate m/z

1865.003381

Sum Composition

Hex(3)-HexNAc-NeuAc(2)-Cer 38:1;O2

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

CVZKGAUSSXHPPD-JJCYRDLXSA-N

InChi (Click to copy)

InChI=1S/C86H152N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-60(104)90-50(51(100)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)46-118-80-70(111)69(110)74(59(45-96)122-80)124-81-71(112)77(65(106)55(41-92)119-81)125-79-63(89-49(5)99)68(109)73(58(44-95)121-79)123-82-72(113)78(66(107)56(42-93)120-82)129-86(84(116)117)39-53(102)62(88-48(4)98)76(128-86)67(108)57(43-94)126-85(83(114)115)38-52(101)61(87-47(3)97)75(127-85)64(105)54(103)40-91/h34,36,50-59,61-82,91-96,100-103,105-113H,6-33,35,37-46H2,1-5H3,(H,87,97)(H,88,98)(H,89,99)(H,90,104)(H,114,115)(H,116,117)/b36-34+/t50-,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-,85+,86-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC