LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα1-2Galβ1-4GlcNAcβ1-3Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0504AT05

Formula

C₉₄H₁₆₉N₃O₄₁

Exact Mass

Calculate m/z

1996.123162

Sum Composition

Hex(4)-HexNAc(2)-Fuc(2)-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

BKHWXBAHFPUIPS-NWYNXEJNSA-N

InChi (Click to copy)

InChI=1S/C94H169N3O41/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)74(117)81(60(47-102)131-89)132-92-78(121)85(69(112)57(44-99)126-92)137-88-64(96-53(6)105)83(82(61(48-103)130-88)134-90-75(118)71(114)65(108)50(3)124-90)135-93-79(122)84(68(111)58(45-100)127-93)136-87-63(95-52(5)104)70(113)80(59(46-101)129-87)133-94-86(73(116)67(110)56(43-98)128-94)138-91-76(119)72(115)66(109)51(4)125-91/h39,41,50-51,54-61,63-94,98-103,106,108-122H,7-38,40,42-49H2,1-6H3,(H,95,104)(H,96,105)(H,97,107)/b41-39+/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](CO)[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC