LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcα1-3(GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601FO02

Formula

C₉₅H₁₆₇N₅O₄₆

Exact Mass

Calculate m/z

2114.088235

Sum Composition

Hex(4)-HexNAc(3)-NeuAc-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

BBFCUPYISQMPMD-OCWLFHLGSA-N

InChi (Click to copy)

InChI=1S/C95H167N5O46/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-62(115)100-51(52(112)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)45-131-90-76(125)75(124)82(60(44-107)138-90)142-91-77(126)84(69(118)56(40-103)134-91)143-88-65(98-49(5)110)73(122)80(58(42-105)136-88)140-92-78(127)85(71(120)61(139-92)46-132-87-64(97-48(4)109)72(121)68(117)55(39-102)133-87)144-89-66(99-50(6)111)74(123)81(59(43-106)137-89)141-93-79(128)86(70(119)57(41-104)135-93)146-95(94(129)130)37-53(113)63(96-47(3)108)83(145-95)67(116)54(114)38-101/h33,35,51-61,63-93,101-107,112-114,116-128H,7-32,34,36-46H2,1-6H3,(H,96,108)(H,97,109)(H,98,110)(H,99,111)(H,100,115)(H,129,130)/b35-33+/t51-,52+,53-,54+,55+,56+,57+,58+,59+,60+,61+,63+,64+,65+,66+,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-,93-,95-/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC