LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-3(NeuAcα2-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601AC05

Formula

C₉₆H₁₇₀N₄O₄₄

Exact Mass

Calculate m/z

2083.118806

Sum Composition

Hex(4)-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)

FWWQVTXDKPZFNS-UCIBQXBBSA-N

InChi (Click to copy)

InChI=1S/C96H170N4O44/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-66(115)100-55(56(110)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-131-89-77(123)75(121)81(63(48-105)135-89)138-90-78(124)76(122)82(64(49-106)136-90)139-91-79(125)86(72(118)61(46-103)133-91)141-88-69(99-54(5)109)83(74(120)65(137-88)51-132-95(93(127)128)42-57(111)67(97-52(3)107)84(142-95)70(116)59(113)44-101)140-92-80(126)87(73(119)62(47-104)134-92)144-96(94(129)130)43-58(112)68(98-53(4)108)85(143-96)71(117)60(114)45-102/h38,40,55-65,67-92,101-106,110-114,116-126H,6-37,39,41-51H2,1-5H3,(H,97,107)(H,98,108)(H,99,109)(H,100,115)(H,127,128)(H,129,130)/b40-38+/t55-,56+,57-,58-,59+,60+,61+,62+,63+,64+,65+,67+,68+,69+,70+,71+,72-,73-,74-,75+,76+,77+,78+,79+,80+,81+,82-,83+,84+,85+,86-,87-,88-,89+,90-,91+,92-,95+,96-/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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC