LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3Galα1-3Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601CL02

Formula

C₉₆H₁₆₈N₄O₄₉

Exact Mass

Calculate m/z

2161.077731

Sum Composition

Hex(5)-HexNAc-NeuAc(2)-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

ADGJMVWEDATUQG-XLFZNQNXSA-N

InChi (Click to copy)

InChI=1S/C96H168N4O49/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-62(116)100-50(51(112)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)46-134-88-75(126)73(124)79(60(44-107)139-88)141-92-78(129)86(149-96(94(132)133)37-53(114)64(98-48(4)110)83(148-96)71(122)59(43-106)146-95(93(130)131)36-52(113)63(97-47(3)109)82(147-95)66(117)54(115)38-101)80(61(45-108)140-92)142-87-65(99-49(5)111)81(68(119)56(40-103)135-87)143-90-76(127)85(70(121)57(41-104)137-90)145-91-77(128)84(69(120)58(42-105)138-91)144-89-74(125)72(123)67(118)55(39-102)136-89/h32,34,50-61,63-92,101-108,112-115,117-129H,6-31,33,35-46H2,1-5H3,(H,97,109)(H,98,110)(H,99,111)(H,100,116)(H,130,131)(H,132,133)/b34-32+/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]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3NC(C)=O)O[C@H]3[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O5)[C@@H](O)[C@@H](CO)O4)[C@@H](O)[C@@H](CO)O3)O)CO)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC