LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMSP0505CH01

Formula

C₁₀₀H₁₇₆N₄O₅₁

Exact Mass

Calculate m/z

2249.130161

Sum Composition

Hex(5)-HexNAc(3)-Fuc(2)-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)

NSCKXSMBRWRNQU-KNTZOJJLSA-N

InChi (Click to copy)

InChI=1S/C100H176N4O51/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-51(116)50(104-60(117)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)44-136-94-78(132)74(128)83(57(41-110)146-94)148-99-80(134)90(69(123)54(38-107)141-99)155-93-63(103-49(7)115)87(152-96-76(130)72(126)65(119)46(4)138-96)85(59(43-112)145-93)150-100-81(135)88(67(121)55(39-108)142-100)153-91-61(101-47(5)113)70(124)82(56(40-109)143-91)147-98-79(133)89(68(122)53(37-106)140-98)154-92-62(102-48(6)114)86(151-95-75(129)71(125)64(118)45(3)137-95)84(58(42-111)144-92)149-97-77(131)73(127)66(120)52(36-105)139-97/h32,34,45-46,50-59,61-100,105-112,116,118-135H,8-31,33,35-44H2,1-7H3,(H,101,113)(H,102,114)(H,103,115)(H,104,117)/b34-32+/t45-,46-,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,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+,91+,92+,93+,94-,95-,96-,97+,98+,99+,100+/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](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]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[C@H]7NC(=O)C)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[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]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC