LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3(GalNAcβ1-4)Galβ1-4GlcNAcβ1-6(GalNAcβ1-3Galα1-3)Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601GX04

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

Classification

String Representations

InChiKey (Click to copy)

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