LIPID MAPS

In-Silico Structure Database (LMISSD)

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Systematic Name

GalNAcβ1-3(Galβ1-3GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)

LM ID

LMSP0502BL01

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)

KNCMKWZXXUYEGC-IPPTYFNBSA-N

InChi (Click to copy)

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

CC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@@H](O)C(CO)O[C@H]1O[C@@H]1[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)C(O)[C@@H](OC1CO)O[C@H]1C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C(O)[C@H]1O