LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-8NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601GB04

Formula

C₁₀₂H₁₇₉N₅O₄₉

Exact Mass

Calculate m/z

2258.16688

Sum Composition

Hex(4)-HexNAc(2)-NeuAc(2)-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

OHLRLRMXRXPIAD-KRYXIGEJSA-N

InChi (Click to copy)

InChI=1S/C102H179N5O49/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-68(124)107-56(57(120)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)51-141-95-81(133)80(132)87(67(50-115)147-95)150-97-83(135)91(75(127)62(45-110)143-97)152-93-71(105-54(5)118)78(130)85(65(48-113)145-93)148-96-82(134)90(74(126)61(44-109)142-96)151-94-72(106-55(6)119)79(131)86(66(49-114)146-94)149-98-84(136)92(76(128)63(46-111)144-98)156-102(100(139)140)42-59(122)70(104-53(4)117)89(155-102)77(129)64(47-112)153-101(99(137)138)41-58(121)69(103-52(3)116)88(154-101)73(125)60(123)43-108/h37,39,56-67,69-98,108-115,120-123,125-136H,7-36,38,40-51H2,1-6H3,(H,103,116)(H,104,117)(H,105,118)(H,106,119)(H,107,124)(H,137,138)(H,139,140)/b39-37+/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]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O[C@H]5[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O[C@]7(C(O)=O)C[C@H](O)[C@H]([C@]([H])([C@H](O)[C@H](O[C@]8(C(O)=O)C[C@H](O)[C@H]([C@]([H])([C@H](O)[C@H](O)CO)O8)NC(=O)C)CO)O7)NC(=O)C)[C@@H](O)[C@@H](CO)O6)[C@@H](CO)O5)[C@@H](O)[C@@H](CO)O4)[C@@H](CO)O3)[C@@H](O)[C@@H](CO)O2)[C@@H](CO)O1)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC