LIPID MAPS

In-Silico Structure Database (LMISSD)

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Systematic Name

Fucα1-2Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)

LM ID

LMSP0502AU03

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

1387.843904

Formula

C₆₈H₁₂₅NO₂₇

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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)

LVXSJHWPLFMMDQ-BMHXAWHMSA-N

InChi (Click to copy)

InChI=1S/C68H125NO27/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(75)69-42(43(74)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-87-64-57(84)54(81)60(46(38-72)91-64)93-66-58(85)55(82)61(47(39-73)92-66)94-67-59(86)62(51(78)45(37-71)89-67)95-68-63(53(80)50(77)44(36-70)90-68)96-65-56(83)52(79)49(76)41(3)88-65/h32,34,41-47,49-68,70-74,76-86H,4-31,33,35-40H2,1-3H3,(H,69,75)/b34-32+/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)

CC1O[C@@H](OC2[C@@H](OC(CO)[C@@H](O)[C@H]2O)O[C@H]2C(O)[C@H](OC(CO)[C@H]2O)O[C@@H]2C(CO)O[C@H](O[C@H]3C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]3O)C(O)[C@@H]2O)[C@H](O)C(O)[C@H]1O