LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα1-2Galβ1-3GlcNAcβ1-3(Fucα1-2Galβ1-4GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0504BB03

Formula

C₁₀₄H₁₈₄N₄O₅₁

Exact Mass

Calculate m/z

2305.192761

Sum Composition

Hex(5)-HexNAc(3)-Fuc(2)-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

QPCAMRJZRJCVHU-CTQGTXIKSA-N

InChi (Click to copy)

InChI=1S/C104H184N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-64(120)108-54(55(119)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)47-140-98-84(137)81(134)88(62(46-115)150-98)152-101-85(138)91(74(127)60(44-113)146-101)156-96-66(106-52(6)117)89(72(125)58(42-111)144-96)154-102-86(139)92(157-97-67(107-53(7)118)90(73(126)59(43-112)145-97)155-104-94(80(133)71(124)57(41-110)148-104)159-100-83(136)78(131)69(122)50(4)143-100)75(128)63(151-102)48-141-95-65(105-51(5)116)76(129)87(61(45-114)149-95)153-103-93(79(132)70(123)56(40-109)147-103)158-99-82(135)77(130)68(121)49(3)142-99/h36,38,49-50,54-63,65-104,109-115,119,121-139H,8-35,37,39-48H2,1-7H3,(H,105,116)(H,106,117)(H,107,118)(H,108,120)/b38-36+/t49-,50-,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-,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-,101+,102+,103+,104+/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](O[C@@H]4O[C@H](CO[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](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[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]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC