LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-3Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0504AQ08

Formula

C₇₆H₁₃₈N₂O₂₈

Exact Mass

Calculate m/z

1526.943618

Sum Composition

Hex(4)-HexNAc-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

YTSYSFFRNUHTFK-GOUIAOPSSA-N

InChi (Click to copy)

InChI=1S/C76H138N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-56(86)78-49(50(85)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)47-97-73-65(94)63(92)68(55(46-83)102-73)103-75-66(95)70(60(89)53(44-81)100-75)105-72-57(77-48(3)84)69(59(88)52(43-80)98-72)104-76-67(96)71(61(90)54(45-82)101-76)106-74-64(93)62(91)58(87)51(42-79)99-74/h18-19,38,40,49-55,57-76,79-83,85,87-96H,4-17,20-37,39,41-47H2,1-3H3,(H,77,84)(H,78,86)/b19-18-,40-38+/t49-,50+,51+,52+,53+,54+,55+,57+,58-,59+,60-,61-,62-,63+,64+,65+,66+,67+,68+,69+,70-,71-,72-,73+,74-,75-,76-/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](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]5O)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC