LIPID MAPS

In-Silico Structure Database (LMISSD)

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Systematic Name

Fucα1-4GlcNAcβ1-3Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

LM ID

LMSP0504AK02

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

1603.918527

Formula

C₇₆H₁₃₇N₃O₃₂

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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)

JIGRPHYIUFCNLW-PQTLAZGZSA-N

InChi (Click to copy)

InChI=1S/C76H137N3O32/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-52(88)79-45(46(87)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)41-100-73-63(97)61(95)67(51(40-84)106-73)108-75-64(98)70(58(92)48(37-81)103-75)111-72-54(78-44(5)86)68(56(90)47(36-80)102-72)109-76-65(99)69(57(91)49(38-82)104-76)110-71-53(77-43(4)85)59(93)66(50(39-83)105-71)107-74-62(96)60(94)55(89)42(3)101-74/h32,34,42,45-51,53-76,80-84,87,89-99H,6-31,33,35-41H2,1-5H3,(H,77,85)(H,78,86)(H,79,88)/b34-32+/t42?,45-,46+,47?,48?,49?,50?,51?,53?,54?,55+,56+,57-,58-,59+,60?,61+,62-,63?,64?,65?,66+,67+,68+,69-,70-,71-,72-,73+,74+,75-,76-/m0/s1

SMILES (Click to copy)

CC1O[C@@H](O[C@H]2C(CO)O[C@H](O[C@H]3C(O)[C@H](OC(CO)[C@H]3O)O[C@H]3C(NC(C)=O)[C@H](OC(CO)[C@@H]3O)O[C@@H]3[C@H](O)C(CO)O[C@H](O[C@H]4C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]4O)C3O)C(NC(C)=O)[C@@H]2O)[C@H](O)C(O)[C@H]1O