LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-3GalNAcβ1-4Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0502BK02

Formula

C₆₈H₁₂₄N₂O₂₈

Exact Mass

Calculate m/z

1416.834068

Sum Composition

Hex(4)-HexNAc-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

FQUBSJWFIILHKK-AAENIWJTSA-N

InChi (Click to copy)

InChI=1S/C68H124N2O28/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-48(78)70-41(42(77)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)39-89-65-57(86)53(82)61(45(36-73)92-65)96-68-59(88)55(84)62(47(38-75)94-68)97-67-58(87)54(83)60(46(37-74)93-67)95-64-49(69-40(3)76)63(51(80)44(35-72)90-64)98-66-56(85)52(81)50(79)43(34-71)91-66/h30,32,41-47,49-68,71-75,77,79-88H,4-29,31,33-39H2,1-3H3,(H,69,76)(H,70,78)/b32-30+/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)

[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(=O)C)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC