LIPID MAPS

Structure Database (LMSD)

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Common Name

sLea -Lex(d18:1/16:0)

Systematic Name

NeuAcα2-3Galβ1-3(Fucα1-4)GlcNAcβ1-3(Galβ1-4(Fucα1-3)GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601DO01

Formula

C₉₇H₁₇₀N₄O₄₉

Exact Mass

Calculate m/z

2175.093381

Sum Composition

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

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

ZUYUCKXXSITFML-WHVBPYMZSA-N

InChi (Click to copy)

InChI=1S/C97H170N4O49/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-51(111)50(101-60(114)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)43-133-90-77(128)73(124)80(56(40-105)141-90)143-94-78(129)86(69(120)59(142-94)44-134-88-62(99-48(6)109)84(146-92-75(126)71(122)65(116)46(4)136-92)81(57(41-106)139-88)145-93-76(127)72(123)67(118)54(38-103)137-93)148-89-63(100-49(7)110)85(82(58(42-107)140-89)144-91-74(125)70(121)64(115)45(3)135-91)147-95-79(130)87(68(119)55(39-104)138-95)150-97(96(131)132)36-52(112)61(98-47(5)108)83(149-97)66(117)53(113)37-102/h32,34,45-46,50-59,61-95,102-107,111-113,115-130H,8-31,33,35-44H2,1-7H3,(H,98,108)(H,99,109)(H,100,110)(H,101,114)(H,131,132)/b34-32+/t45-,46-,50+,51-,52+,53-,54-,55-,56-,57-,58-,59-,61-,62-,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+,94+,95+,97+/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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[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](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[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)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC