LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-8NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601EG02

Formula

C₈₄H₁₄₈N₄O₃₉

Exact Mass

Calculate m/z

1836.972081

Sum Composition

Hex(3)-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)

RFIYFVYYMYDJBR-XCQPZVDUSA-N

InChi (Click to copy)

InChI=1S/C84H148N4O39/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(102)88-48(49(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-116-78-68(109)67(108)72(57(43-94)120-78)122-79-69(110)75(63(104)53(39-90)117-79)123-77-61(87-47(5)97)66(107)71(56(42-93)119-77)121-80-70(111)76(64(105)54(40-91)118-80)127-84(82(114)115)37-51(100)60(86-46(4)96)74(126-84)65(106)55(41-92)124-83(81(112)113)36-50(99)59(85-45(3)95)73(125-83)62(103)52(101)38-89/h32,34,48-57,59-80,89-94,98-101,103-111H,6-31,33,35-44H2,1-5H3,(H,85,95)(H,86,96)(H,87,97)(H,88,102)(H,112,113)(H,114,115)/b34-32+/t48-,49+,50-,51-,52+,53+,54+,55+,56+,57+,59+,60+,61+,62+,63-,64-,65+,66+,67+,68+,69+,70+,71-,72+,73+,74+,75-,76-,77-,78+,79-,80-,83+,84-/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC