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(d18:1/18:0)

Synonyms

LM ID

LMSP0505CH02

Formula

C₁₀₂H₁₈₀N₄O₅₁

Exact Mass

Calculate m/z

2277.161461

Sum Composition

Hex(5)-HexNAc(3)-Fuc(2)-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

AXCZQKWEAIRTFS-LAKCBQIYSA-N

InChi (Click to copy)

InChI=1S/C102H180N4O51/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-62(119)106-52(53(118)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)46-138-96-80(134)76(130)85(59(43-112)148-96)150-101-82(136)92(71(125)56(40-109)143-101)157-95-65(105-51(7)117)89(154-98-78(132)74(128)67(121)48(4)140-98)87(61(45-114)147-95)152-102-83(137)90(69(123)57(41-110)144-102)155-93-63(103-49(5)115)72(126)84(58(42-111)145-93)149-100-81(135)91(70(124)55(39-108)142-100)156-94-64(104-50(6)116)88(153-97-77(131)73(127)66(120)47(3)139-97)86(60(44-113)146-94)151-99-79(133)75(129)68(122)54(38-107)141-99/h34,36,47-48,52-61,63-102,107-114,118,120-137H,8-33,35,37-46H2,1-7H3,(H,103,115)(H,104,116)(H,105,117)(H,106,119)/b36-34+/t47-,48-,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,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+,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]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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC