LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0504BT07

Formula

C₉₄H₁₆₇N₃O₄₁

Exact Mass

Calculate m/z

1994.107512

Sum Composition

Hex(4)-HexNAc(2)-Fuc(2)-Cer 42:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

RBXQGLWIQSKTFZ-JWKKGBQQSA-N

InChi (Click to copy)

InChI=1S/C94H167N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(107)97-54(55(106)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)49-123-89-77(120)73(116)80(59(46-101)131-89)132-93-78(121)85(68(111)57(44-99)127-93)137-88-64(96-53(6)105)84(82(61(48-103)130-88)134-91-75(118)71(114)66(109)51(4)125-91)136-94-79(122)86(69(112)58(45-100)128-94)138-87-63(95-52(5)104)83(135-92-76(119)72(115)67(110)56(43-98)126-92)81(60(47-102)129-87)133-90-74(117)70(113)65(108)50(3)124-90/h21-22,39,41,50-51,54-61,63-94,98-103,106,108-122H,7-20,23-38,40,42-49H2,1-6H3,(H,95,104)(H,96,105)(H,97,107)/b22-21-,41-39+/t50-,51-,54+,55-,56-,57-,58-,59-,60-,61-,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+/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](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@@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC