LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuGcα2-8NeuGcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601AG05

Formula

C₉₆H₁₇₀N₄O₄₆

Exact Mass

Calculate m/z

2115.108636

Sum Composition

Hex(4)-HexNAc-NeuGc(2)-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

SUKLDRSBIDMLSC-JQLXIOCLSA-N

InChi (Click to copy)

InChI=1S/C96H170N4O46/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-64(115)98-53(54(111)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)51-133-89-77(125)75(123)81(62(47-106)137-89)139-90-78(126)76(124)82(63(48-107)138-90)140-91-79(127)86(72(120)59(44-103)135-91)142-88-69(97-52(3)110)83(71(119)58(43-102)134-88)141-92-80(128)87(73(121)60(45-104)136-92)146-96(94(131)132)41-56(113)68(100-66(117)50-109)85(145-96)74(122)61(46-105)143-95(93(129)130)40-55(112)67(99-65(116)49-108)84(144-95)70(118)57(114)42-101/h36,38,53-63,67-92,101-109,111-114,118-128H,4-35,37,39-51H2,1-3H3,(H,97,110)(H,98,115)(H,99,116)(H,100,117)(H,129,130)(H,131,132)/b38-36+/t53-,54+,55-,56-,57+,58+,59+,60+,61+,62+,63+,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@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[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C7)C(O)=O)CO)[C@H](NC(=O)CO)[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