LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuGcα2-3Galβ1-4GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0601EP07

Formula

C₁₀₁H₁₇₇N₅O₄₇

Exact Mass

Calculate m/z

2212.1614

Sum Composition

Hex(4)-HexNAc(3)-NeuGc-Cer 42:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

QWZZOTCPLIXFBO-LVOWWKESSA-N

InChi (Click to copy)

InChI=1S/C101H177N5O47/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-67(121)105-56(57(118)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)51-138-96-82(132)81(131)88(65(49-113)145-96)149-97-83(133)90(75(125)61(45-109)141-97)150-94-71(103-54(4)116)79(129)86(63(47-111)143-94)147-98-84(134)91(77(127)66(146-98)52-139-93-70(102-53(3)115)78(128)74(124)60(44-108)140-93)151-95-72(104-55(5)117)80(130)87(64(48-112)144-95)148-99-85(135)92(76(126)62(46-110)142-99)153-101(100(136)137)42-58(119)69(106-68(122)50-114)89(152-101)73(123)59(120)43-107/h20-21,38,40,56-66,69-99,107-114,118-120,123-135H,6-19,22-37,39,41-52H2,1-5H3,(H,102,115)(H,103,116)(H,104,117)(H,105,121)(H,106,122)(H,136,137)/b21-20-,40-38+/t56-,57+,58-,59+,60+,61+,62+,63+,64+,65+,66+,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)CO)[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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC