LIPID MAPS

In-Silico Structure Database (LMISSD)

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Systematic Name

Galα1-3(Fucα1-2)Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

LM ID

LMSP0505DI07

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

1279.838029

Formula

C₆₆H₁₂₁NO₂₂

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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)

XNELFLDIWFNDQH-KMYNJGRYSA-N

InChi (Click to copy)

InChI=1S/C66H121NO22/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-50(72)67-45(46(71)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)43-82-63-59(81)56(78)60(49(42-70)86-63)87-66-62(89-64-57(79)54(76)51(73)44(3)83-64)61(53(75)48(41-69)85-66)88-65-58(80)55(77)52(74)47(40-68)84-65/h18-19,36,38,44-49,51-66,68-71,73-81H,4-17,20-35,37,39-43H2,1-3H3,(H,67,72)/b19-18-,38-36+/t44?,45-,46+,47?,48?,49?,51+,52-,53-,54?,55-,56+,57-,58?,59?,60+,61-,62?,63+,64+,65?,66-/m0/s1

SMILES (Click to copy)

CC1O[C@@H](OC2[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)[C@H](O)C(CO)O[C@@H]2O[C@H]2C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]2O)[C@H](O)C(O)[C@H]1O