LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3Galα1-3Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0601CL07

Formula

C₁₀₂H₁₇₈N₄O₄₉

Exact Mass

Calculate m/z

2243.155981

Sum Composition

Hex(5)-HexNAc-NeuAc(2)-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)

IPSQMODEBXHWCH-OSACQPNXSA-N

InChi (Click to copy)

InChI=1S/C102H178N4O49/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-68(122)106-56(57(118)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)52-140-94-81(132)79(130)85(66(50-113)145-94)147-98-84(135)92(155-102(100(138)139)43-59(120)70(104-54(4)116)89(154-102)77(128)65(49-112)152-101(99(136)137)42-58(119)69(103-53(3)115)88(153-101)72(123)60(121)44-107)86(67(51-114)146-98)148-93-71(105-55(5)117)87(74(125)62(46-109)141-93)149-96-82(133)91(76(127)63(47-110)143-96)151-97-83(134)90(75(126)64(48-111)144-97)150-95-80(131)78(129)73(124)61(45-108)142-95/h20-21,38,40,56-67,69-98,107-114,118-121,123-135H,6-19,22-37,39,41-52H2,1-5H3,(H,103,115)(H,104,116)(H,105,117)(H,106,122)(H,136,137)(H,138,139)/b21-20-,40-38+/t56-,57+,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-,101+,102-/m0/s1

SMILES (Click to copy)

[C@](CO[C@@H]1O[C@H](CO)[C@H]([C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@@H]([C@@H]([C@@H]([C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O4)[C@@H](O)[C@@H](CO)O3)[C@@H](O)[C@@H](CO)O2)O)CO)[C@H](O[C@]2(O[C@@]([H])([C@H](O)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C2)C(O)=O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC