LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-3(NeuAcα2-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601AC01

Formula

C₈₈H₁₅₄N₄O₄₄

Exact Mass

Calculate m/z

1970.993606

Sum Composition

Hex(4)-HexNAc-NeuAc(2)-Cer 34:1;O2

Status

Active (generated by computational methods)

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Classification

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String Representations

InChiKey (Click to copy)

NAAZMHBPZZIERE-AGYPCYPESA-N

InChi (Click to copy)

InChI=1S/C88H154N4O44/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-48(102)47(92-58(107)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)42-123-81-69(115)67(113)73(55(40-97)127-81)130-82-70(116)68(114)74(56(41-98)128-82)131-83-71(117)78(64(110)53(38-95)125-83)133-80-61(91-46(5)101)75(66(112)57(129-80)43-124-87(85(119)120)34-49(103)59(89-44(3)99)76(134-87)62(108)51(105)36-93)132-84-72(118)79(65(111)54(39-96)126-84)136-88(86(121)122)35-50(104)60(90-45(4)100)77(135-88)63(109)52(106)37-94/h30,32,47-57,59-84,93-98,102-106,108-118H,6-29,31,33-43H2,1-5H3,(H,89,99)(H,90,100)(H,91,101)(H,92,107)(H,119,120)(H,121,122)/b32-30+/t47-,48+,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-,81+,82-,83+,84-,87+,88-/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@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[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)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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC