LIPID MAPS

In-Silico Structure Database (LMISSD)

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Systematic Name

Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)

LM ID

LMSP0502AM03

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

1403.838819

Formula

C₆₈H₁₂₅NO₂₈

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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)

ZMPUXSRRYNMMGF-VCTZQYKSSA-N

InChi (Click to copy)

InChI=1S/C68H125NO28/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-48(76)69-41(42(75)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)40-88-64-56(84)53(81)60(46(38-73)92-64)94-66-57(85)54(82)61(47(39-74)93-66)95-67-58(86)63(51(79)44(36-71)90-67)97-68-59(87)62(50(78)45(37-72)91-68)96-65-55(83)52(80)49(77)43(35-70)89-65/h31,33,41-47,49-68,70-75,77-87H,3-30,32,34-40H2,1-2H3,(H,69,76)/b33-31+/t41-,42+,43?,44?,45?,46?,47?,49-,50-,51-,52-,53+,54+,55?,56?,57?,58?,59?,60+,61-,62-,63-,64+,65?,66-,67?,68?/m0/s1

SMILES (Click to copy)

CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC