LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcβ1-4(NeuAcα2-3)Galβ1-3GlcNAcβ1-3(Galβ1-3GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601DR04

Formula

C₉₉H₁₇₅N₅O₄₆

Exact Mass

Calculate m/z

2170.150835

Sum Composition

Hex(4)-HexNAc(3)-NeuAc-Cer 40:1;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)

MLHWTQVJHIHIGB-KLXIVAIYSA-N

InChi (Click to copy)

InChI=1S/C99H175N5O46/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-66(120)104-55(56(117)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)50-135-94-80(130)78(128)83(63(47-110)140-94)143-96-81(131)89(84(64(48-111)141-96)144-92-69(102-53(5)115)86(74(124)61(45-108)137-92)146-95-79(129)77(127)73(123)60(44-107)139-95)148-93-70(103-54(6)116)87(75(125)62(46-109)138-93)147-97-82(132)90(85(65(49-112)142-97)145-91-68(101-52(4)114)76(126)72(122)59(43-106)136-91)150-99(98(133)134)41-57(118)67(100-51(3)113)88(149-99)71(121)58(119)42-105/h37,39,55-65,67-97,105-112,117-119,121-132H,7-36,38,40-50H2,1-6H3,(H,100,113)(H,101,114)(H,102,115)(H,103,116)(H,104,120)(H,133,134)/b39-37+/t55-,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-,99-/m0/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]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC