LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-8NeuAcα2-3Galβ1-3(NeuAcα2-6)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601CT01

Formula

C₉₃H₁₆₁N₅O₄₇

Exact Mass

Calculate m/z

2100.0362

Sum Composition

Hex(3)-HexNAc-NeuAc(3)-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

LMEMGLNRIDXYBR-OQLFBWADSA-N

InChi (Click to copy)

InChI=1S/C93H161N5O47/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-51(109)50(98-62(115)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)44-132-85-74(123)72(121)78(59(42-103)135-85)139-86-75(124)73(122)77(60(43-104)136-86)138-84-66(97-49(6)108)79(71(120)61(137-84)45-133-91(88(126)127)35-52(110)63(94-46(3)105)80(142-91)67(116)55(113)38-99)140-87-76(125)83(69(118)57(40-101)134-87)145-93(90(130)131)37-54(112)65(96-48(5)107)82(144-93)70(119)58(41-102)141-92(89(128)129)36-53(111)64(95-47(4)106)81(143-92)68(117)56(114)39-100/h31,33,50-61,63-87,99-104,109-114,116-125H,7-30,32,34-45H2,1-6H3,(H,94,105)(H,95,106)(H,96,107)(H,97,108)(H,98,115)(H,126,127)(H,128,129)(H,130,131)/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-,91+,92+,93-/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@]4(O[C@@]([H])([C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)[C@@H](O)[C@@H](CO)O3)O)CO[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC