LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-8NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601GB01

Formula

C₉₆H₁₆₇N₅O₄₉

Exact Mass

Calculate m/z

2174.072982

Sum Composition

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

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

BEOTWPTXPHLJBM-YYHLDERYSA-N

InChi (Click to copy)

InChI=1S/C96H167N5O49/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-51(114)50(101-62(118)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)45-135-89-75(127)74(126)81(61(44-109)141-89)144-91-77(129)85(69(121)56(39-104)137-91)146-87-65(99-48(5)112)72(124)79(59(42-107)139-87)142-90-76(128)84(68(120)55(38-103)136-90)145-88-66(100-49(6)113)73(125)80(60(43-108)140-88)143-92-78(130)86(70(122)57(40-105)138-92)150-96(94(133)134)36-53(116)64(98-47(4)111)83(149-96)71(123)58(41-106)147-95(93(131)132)35-52(115)63(97-46(3)110)82(148-95)67(119)54(117)37-102/h31,33,50-61,63-92,102-109,114-117,119-130H,7-30,32,34-45H2,1-6H3,(H,97,110)(H,98,111)(H,99,112)(H,100,113)(H,101,118)(H,131,132)(H,133,134)/b33-31+/t50-,51+,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-,95+,96-/m0/s1

SMILES (Click to copy)

[C@](CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O[C@H]5[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O[C@]7(C(O)=O)C[C@H](O)[C@H]([C@]([H])([C@H](O)[C@H](O[C@]8(C(O)=O)C[C@H](O)[C@H]([C@]([H])([C@H](O)[C@H](O)CO)O8)NC(=O)C)CO)O7)NC(=O)C)[C@@H](O)[C@@H](CO)O6)[C@@H](CO)O5)[C@@H](O)[C@@H](CO)O4)[C@@H](CO)O3)[C@@H](O)[C@@H](CO)O2)[C@@H](CO)O1)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC