LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

NeuAcα2-8NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0601GB07

Formula

C₁₀₄H₁₈₁N₅O₄₉

Exact Mass

Calculate m/z

2284.18253

Sum Composition

Hex(4)-HexNAc(2)-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)

MLRMYHFVPWECGS-UMBIZNBKSA-N

InChi (Click to copy)

InChI=1S/C104H181N5O49/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(126)109-58(59(122)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-143-97-83(135)82(134)89(69(52-117)149-97)152-99-85(137)93(77(129)64(47-112)145-99)154-95-73(107-56(5)120)80(132)87(67(50-115)147-95)150-98-84(136)92(76(128)63(46-111)144-98)153-96-74(108-57(6)121)81(133)88(68(51-116)148-96)151-100-86(138)94(78(130)65(48-113)146-100)158-104(102(141)142)44-61(124)72(106-55(4)119)91(157-104)79(131)66(49-114)155-103(101(139)140)43-60(123)71(105-54(3)118)90(156-103)75(127)62(125)45-110/h21-22,39,41,58-69,71-100,110-117,122-125,127-138H,7-20,23-38,40,42-53H2,1-6H3,(H,105,118)(H,106,119)(H,107,120)(H,108,121)(H,109,126)(H,139,140)(H,141,142)/b22-21-,41-39+/t58-,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-,99-,100-,103+,104-/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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC