LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0505AW07

Formula

C₁₀₂H₁₈₀N₄O₄₇

Exact Mass

Calculate m/z

2213.181801

Sum Composition

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

QFFJYIURPHPRRS-YJVWJWLFSA-N

InChi (Click to copy)

InChI=1S/C102H180N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(119)106-56(57(118)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-136-97-83(133)80(130)88(65(50-114)145-97)147-101-85(135)91(74(124)61(46-110)141-101)151-94-67(103-53(4)115)76(126)86(63(48-112)143-94)146-100-84(134)90(73(123)60(45-109)140-100)150-95-68(104-54(5)116)77(127)87(64(49-113)144-95)148-102-93(153-98-81(131)78(128)70(120)52(3)137-98)92(75(125)62(47-111)142-102)152-96-69(105-55(6)117)89(72(122)59(44-108)138-96)149-99-82(132)79(129)71(121)58(43-107)139-99/h21-22,39,41,52,56-65,67-102,107-114,118,120-135H,7-20,23-38,40,42-51H2,1-6H3,(H,103,115)(H,104,116)(H,105,117)(H,106,119)/b22-21-,41-39+/t52-,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,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+,101+,102+/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]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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC