LIPID MAPS

In-Silico Structure Database (LMISSD)

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Systematic Name

Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/16:0)

LM ID

LMSP0505EJ01

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

1591.882142

Formula

C₇₄H₁₃₃N₃O₃₃

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MDLMOL SDF CSV TSV PNG

MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)

BTBYFOKGQPYCIO-PWHMBPIDSA-N

InChi (Click to copy)

InChI=1S/C74H133N3O33/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(85)42(77-50(86)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-99-71-63(97)60(94)67(48(37-82)105-71)109-74-64(98)68(110-70-52(76-41(4)84)57(91)66(47(36-81)104-70)108-73-62(96)59(93)54(88)45(34-79)102-73)55(89)49(106-74)39-100-69-51(75-40(3)83)56(90)65(46(35-80)103-69)107-72-61(95)58(92)53(87)44(33-78)101-72/h29,31,42-49,51-74,78-82,85,87-98H,5-28,30,32-39H2,1-4H3,(H,75,83)(H,76,84)(H,77,86)/b31-29+/t42-,43+,44?,45?,46?,47?,48?,49?,51?,52?,53-,54-,55-,56+,57+,58-,59-,60+,61?,62?,63?,64?,65+,66+,67+,68-,69+,70-,71+,72-,73-,74-/m0/s1

SMILES (Click to copy)

CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)[C@H](O)/C=C/CCCCCCCCCCCCC