LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3(Fucα1-2)Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601CM04

Formula

C₁₀₀H₁₇₆N₄O₄₈

Exact Mass

Calculate m/z

2201.145416

Sum Composition

Hex(4)-HexNAc-Fuc-NeuAc(2)-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

BKNCNMWBQWIPAM-SNWDUBGLSA-N

InChi (Click to copy)

InChI=1S/C100H176N4O48/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-66(119)104-55(56(115)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)50-137-92-81(131)78(128)83(64(48-110)142-92)144-95-82(132)89(152-100(98(135)136)42-58(117)68(102-53(5)113)87(151-100)75(125)63(47-109)149-99(97(133)134)41-57(116)67(101-52(4)112)86(150-99)71(121)59(118)43-105)84(65(49-111)143-95)145-91-69(103-54(6)114)85(73(123)61(45-107)139-91)146-96-90(148-93-79(129)76(126)70(120)51(3)138-93)88(74(124)62(46-108)141-96)147-94-80(130)77(127)72(122)60(44-106)140-94/h37,39,51,55-65,67-96,105-111,115-118,120-132H,7-36,38,40-50H2,1-6H3,(H,101,112)(H,102,113)(H,103,114)(H,104,119)(H,133,134)(H,135,136)/b39-37+/t51-,55-,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-,99+,100-/m0/s1

SMILES (Click to copy)

[C@](CO[C@@H]1O[C@H](CO)[C@H]([C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@@H]([C@@H]([C@@H]([C@H]2NC(C)=O)O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@H](O)[C@H](C)O3)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)[C@@H](O)[C@@H](CO)O2)O)CO)[C@H](O[C@]2(O[C@@]([H])([C@H](O)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C2)C(O)=O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC