LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-6Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601EX03

Formula

C₉₅H₁₆₈N₄O₄₅

Exact Mass

Calculate m/z

2085.098071

Sum Composition

Hex(4)-HexNAc(2)-Fuc-NeuAc-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

IDACWEQYCRMYQH-KLTACLBNSA-N

InChi (Click to copy)

InChI=1S/C95H168N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(112)99-52(53(109)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-129-89-77(124)74(121)81(59(44-104)136-89)139-92-78(125)86(70(117)56(41-101)132-92)143-88-65(98-51(6)108)84(141-90-75(122)72(119)66(113)48(3)131-90)82(60(45-105)135-88)140-93-79(126)85(69(116)57(42-102)133-93)142-87-64(97-50(5)107)71(118)80(58(43-103)134-87)138-91-76(123)73(120)68(115)61(137-91)47-130-95(94(127)128)39-54(110)63(96-49(4)106)83(144-95)67(114)55(111)40-100/h35,37,48,52-61,63-93,100-105,109-111,113-126H,7-34,36,38-47H2,1-6H3,(H,96,106)(H,97,107)(H,98,108)(H,99,112)(H,127,128)/b37-35+/t48-,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-/m1/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](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO[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](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC