LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcβ1-3(GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0502BC01

Formula

C₆₈H₁₂₃N₃O₂₈

Exact Mass

Calculate m/z

1429.829317

Sum Composition

Hex(3)-HexNAc(2)-Cer 34:1;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)

KOGUICPADANOQS-UNSQZLIESA-N

InChi (Click to copy)

InChI=1S/C68H123N3O28/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(79)41(71-48(80)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-90-66-57(87)55(85)60(45(35-74)93-66)96-67-58(88)56(86)61(46(36-75)94-67)97-68-59(89)63(99-65-50(70-40(4)78)54(84)52(82)44(34-73)92-65)62(47(37-76)95-68)98-64-49(69-39(3)77)53(83)51(81)43(33-72)91-64/h29,31,41-47,49-68,72-76,79,81-89H,5-28,30,32-38H2,1-4H3,(H,69,77)(H,70,78)(H,71,80)/b31-29+/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]4NC(=O)C)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC