LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα1-2Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0505AX01

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)

UBSSGUDBPMDOCP-IVMRPGONSA-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)44-136-94-79(133)76(130)84(59(43-112)146-94)148-98-81(135)87(69(123)55(39-108)141-98)152-91-61(101-47(5)113)71(125)82(57(41-110)144-91)147-97-80(134)86(68(122)54(38-107)140-97)151-92-62(102-48(6)114)72(126)83(58(42-111)145-92)149-100-90(155-96-78(132)74(128)65(119)46(4)138-96)88(70(124)56(40-109)143-100)153-93-63(103-49(7)115)85(67(121)53(37-106)139-93)150-99-89(75(129)66(120)52(36-105)142-99)154-95-77(131)73(127)64(118)45(3)137-95/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](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O[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]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](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC