LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3GalNAcβ1-3Galα1-3(GalNAcβ1-4Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0506AH01

Formula

C₉₀H₁₅₉N₅O₄₃

Exact Mass

Calculate m/z

1998.04089

Sum Composition

Hex(4)-HexNAc(4)-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)

KLWPHAAYLGNDLS-SWLASORZSA-N

InChi (Click to copy)

InChI=1S/C90H159N5O43/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(107)48(95-58(108)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)42-123-87-73(119)71(117)79(55(40-101)130-87)135-90-76(122)82(138-89-75(121)81(66(112)53(38-99)128-89)137-86-62(94-47(6)106)80(65(111)52(37-98)127-86)136-85-60(92-45(4)104)69(115)64(110)51(36-97)126-85)67(113)57(132-90)43-124-83-61(93-46(5)105)70(116)77(54(39-100)129-83)134-88-74(120)72(118)78(56(41-102)131-88)133-84-59(91-44(3)103)68(114)63(109)50(35-96)125-84/h31,33,48-57,59-90,96-102,107,109-122H,7-30,32,34-43H2,1-6H3,(H,91,103)(H,92,104)(H,93,105)(H,94,106)(H,95,108)/b33-31+/t48-,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+,90-/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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[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](O)[C@H]5NC(=O)C)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC