LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3GalNAcβ1-3Galα1-3(NeuAcα2-3Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0601GP07

Formula

C₁₀₁H₁₇₇N₅O₄₆

Exact Mass

Calculate m/z

2196.166485

Sum Composition

Hex(4)-HexNAc(3)-NeuAc-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)

FOUVKPVAQRYELQ-AAXCBSELSA-N

InChi (Click to copy)

InChI=1S/C101H177N5O46/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)87(66(50-113)144-96)147-98-84(133)91(150-97-83(132)90(76(125)63(47-110)141-97)149-95-72(105-56(6)117)88(75(124)62(46-109)140-95)148-94-70(103-54(4)115)79(128)74(123)61(45-108)139-94)78(127)67(145-98)52-138-93-71(104-55(5)116)80(129)86(65(49-112)143-93)146-99-85(134)92(77(126)64(48-111)142-99)152-101(100(135)136)43-59(119)69(102-53(3)114)89(151-101)73(122)60(120)44-107/h21-22,39,41,57-67,69-99,107-113,118-120,122-134H,7-20,23-38,40,42-52H2,1-6H3,(H,102,114)(H,103,115)(H,104,116)(H,105,117)(H,106,121)(H,135,136)/b22-21-,41-39+/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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC