LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMSP0601DX01

Formula

C₉₁H₁₆₀N₄O₄₄

Exact Mass

Calculate m/z

2013.040556

Sum Composition

Hex(3)-HexNAc(2)-Fuc(2)-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)

DVQANOIYWUUDOT-JVLKCOJASA-N

InChi (Click to copy)

InChI=1S/C91H160N4O44/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-50(104)49(95-58(107)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)42-124-85-73(119)70(116)76(55(40-99)131-85)133-88-74(120)81(67(113)57(132-88)43-125-83-60(93-47(6)102)78(65(111)53(38-97)128-83)135-87-72(118)69(115)63(109)45(4)127-87)137-84-61(94-48(7)103)80(77(56(41-100)130-84)134-86-71(117)68(114)62(108)44(3)126-86)136-89-75(121)82(66(112)54(39-98)129-89)139-91(90(122)123)36-51(105)59(92-46(5)101)79(138-91)64(110)52(106)37-96/h32,34,44-45,49-57,59-89,96-100,104-106,108-121H,8-31,33,35-43H2,1-7H3,(H,92,101)(H,93,102)(H,94,103)(H,95,107)(H,122,123)/b34-32+/t44-,45-,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]3O[C@H](CO)[C@@H](O)[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