LIPID MAPS

Structure Database (LMSD)

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Common Name

GQ1ba(d18:1/18:0)

Systematic Name

NeuAcα2-3Galβ1-3(NeuAcα2-6)GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601BJ02

Formula

C₁₀₆H₁₈₂N₆O₅₅

Exact Mass

Calculate m/z

2419.162919

Sum Composition

Hex(3)-HexNAc-NeuAc(4)-Cer 36:1;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)

HKZDEWIVHLTWCV-JVQOLEHKSA-N

InChi (Click to copy)

InChI=1S/C106H182N6O55/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-70(133)112-56(57(125)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)49-152-96-83(141)82(140)86(67(47-118)155-96)158-98-85(143)94(167-106(102(150)151)41-61(129)74(110-54(6)123)92(165-106)80(138)66(46-117)161-104(100(146)147)39-59(127)72(108-52(4)121)90(163-104)77(135)63(131)43-114)87(68(48-119)156-98)159-95-75(111-55(7)124)88(81(139)69(157-95)50-153-103(99(144)145)38-58(126)71(107-51(3)120)89(162-103)76(134)62(130)42-113)160-97-84(142)93(79(137)65(45-116)154-97)166-105(101(148)149)40-60(128)73(109-53(5)122)91(164-105)78(136)64(132)44-115/h34,36,56-69,71-98,113-119,125-132,134-143H,8-33,35,37-50H2,1-7H3,(H,107,120)(H,108,121)(H,109,122)(H,110,123)(H,111,124)(H,112,133)(H,144,145)(H,146,147)(H,148,149)(H,150,151)/b36-34+/t56-,57+,58-,59-,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,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-,103+,104+,105-,106-/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]([C@@H]([C@@H]([C@H]3NC(C)=O)O[C@H]3[C@H](O)[C@@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)[C@@H](O)[C@@H](CO)O3)O)CO[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC