LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuGcα2-3Galβ1-4GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601EP02

Formula

C₉₅H₁₆₇N₅O₄₇

Exact Mass

Calculate m/z

2130.08315

Sum Composition

Hex(4)-HexNAc(3)-NeuGc-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)

XXWXBWVYZPOIFB-ZOYSCXFLSA-N

InChi (Click to copy)

InChI=1S/C95H167N5O47/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-61(115)99-50(51(112)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)45-132-90-76(126)75(125)82(59(43-107)139-90)143-91-77(127)84(69(119)55(39-103)135-91)144-88-65(97-48(4)110)73(123)80(57(41-105)137-88)141-92-78(128)85(71(121)60(140-92)46-133-87-64(96-47(3)109)72(122)68(118)54(38-102)134-87)145-89-66(98-49(5)111)74(124)81(58(42-106)138-89)142-93-79(129)86(70(120)56(40-104)136-93)147-95(94(130)131)36-52(113)63(100-62(116)44-108)83(146-95)67(117)53(114)37-101/h32,34,50-60,63-93,101-108,112-114,117-129H,6-31,33,35-46H2,1-5H3,(H,96,109)(H,97,110)(H,98,111)(H,99,115)(H,100,116)(H,130,131)/b34-32+/t50-,51+,52-,53+,54+,55+,56+,57+,58+,59+,60+,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)CO)[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