LIPID MAPS

Structure Database (LMSD)

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Common Name

sialyl Lex(d18:1/16:0)

Systematic Name

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

Synonyms

LM ID

LMSP0601EJ01

Formula

C₉₁H₁₆₀N₄O₄₅

Exact Mass

Calculate m/z

2029.035471

Sum Composition

Hex(4)-HexNAc(2)-Fuc-NeuAc-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)

MMANDGHOIOLUSQ-KMRPBVBASA-N

InChi (Click to copy)

InChI=1S/C91H160N4O45/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(106)48(95-58(109)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)43-125-85-71(119)69(117)76(56(41-101)132-85)134-88-72(120)80(64(112)52(37-97)128-88)137-83-60(93-46(5)104)67(115)75(55(40-100)130-83)133-87-73(121)81(65(113)53(38-98)127-87)138-84-61(94-47(6)105)79(136-86-70(118)68(116)62(110)44(3)126-86)77(57(42-102)131-84)135-89-74(122)82(66(114)54(39-99)129-89)140-91(90(123)124)35-50(107)59(92-45(4)103)78(139-91)63(111)51(108)36-96/h31,33,44,48-57,59-89,96-102,106-108,110-122H,7-30,32,34-43H2,1-6H3,(H,92,103)(H,93,104)(H,94,105)(H,95,109)(H,123,124)/b33-31+/t44-,48+,49-,50+,51-,52-,53-,54-,55-,56-,57-,59-,60-,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+,91+/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@H](O)[C@H](O[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]6O)[C@H](O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC