LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcα1-3(GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601FO05

Formula

C₁₀₁H₁₇₉N₅O₄₆

Exact Mass

Calculate m/z

2198.182135

Sum Composition

Hex(4)-HexNAc(3)-NeuAc-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

SOOZTHVCXHIHDC-OXGUAITPSA-N

InChi (Click to copy)

InChI=1S/C101H179N5O46/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-68(121)106-57(58(118)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-137-96-82(131)81(130)88(66(50-113)144-96)148-97-83(132)90(75(124)62(46-109)140-97)149-94-71(104-55(5)116)79(128)86(64(48-111)142-94)146-98-84(133)91(77(126)67(145-98)52-138-93-70(103-54(4)115)78(127)74(123)61(45-108)139-93)150-95-72(105-56(6)117)80(129)87(65(49-112)143-95)147-99-85(134)92(76(125)63(47-110)141-99)152-101(100(135)136)43-59(119)69(102-53(3)114)89(151-101)73(122)60(120)44-107/h39,41,57-67,69-99,107-113,118-120,122-134H,7-38,40,42-52H2,1-6H3,(H,102,114)(H,103,115)(H,104,116)(H,105,117)(H,106,121)(H,135,136)/b41-39+/t57-,58+,59-,60+,61+,62+,63+,64+,65+,66+,67+,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-,101-/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[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]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC