LIPID MAPS

Structure Database (LMSD)

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Common Name

trimeric LeY-9(d18:1/26:1(17Z))

Systematic Name

Fucα1-2Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0505BA08

Formula

C₁₀₂H₁₈₁N₃O₄₅

Exact Mass

Calculate m/z

2168.196722

Sum Composition

Hex(4)-HexNAc(2)-Fuc(3)-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

JCAQFURIJYOAJQ-NMJINTCMSA-N

InChi (Click to copy)

InChI=1S/C102H181N3O45/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-66(115)105-58(59(114)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)52-133-96-83(130)79(126)86(63(49-109)142-96)143-100-84(131)91(73(120)61(47-107)137-100)148-94-67(103-56(6)112)89(146-97-80(127)75(122)69(116)53(3)134-97)87(64(50-110)140-94)144-101-85(132)92(74(121)62(48-108)138-101)149-95-68(104-57(7)113)90(147-98-81(128)76(123)70(117)54(4)135-98)88(65(51-111)141-95)145-102-93(78(125)72(119)60(46-106)139-102)150-99-82(129)77(124)71(118)55(5)136-99/h22-23,42,44,53-55,58-65,67-102,106-111,114,116-132H,8-21,24-41,43,45-52H2,1-7H3,(H,103,112)(H,104,113)(H,105,115)/b23-22-,44-42+/t53-,54-,55-,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]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[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/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC