LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcβ1-3(GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0502BC03

Formula

C₇₂H₁₃₁N₃O₂₈

Exact Mass

Calculate m/z

1485.891917

Sum Composition

Hex(3)-HexNAc(2)-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

BWLJZMUIZOVFPJ-HPSUUUGDSA-N

InChi (Click to copy)

InChI=1S/C72H131N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-52(84)75-45(46(83)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-94-70-61(91)59(89)64(49(39-78)97-70)100-71-62(92)60(90)65(50(40-79)98-71)101-72-63(93)67(103-69-54(74-44(4)82)58(88)56(86)48(38-77)96-69)66(51(41-80)99-72)102-68-53(73-43(3)81)57(87)55(85)47(37-76)95-68/h33,35,45-51,53-72,76-80,83,85-93H,5-32,34,36-42H2,1-4H3,(H,73,81)(H,74,82)(H,75,84)/b35-33+/t45-,46+,47+,48+,49+,50+,51+,53+,54+,55-,56-,57+,58+,59+,60+,61+,62+,63+,64+,65-,66-,67+,68-,69-,70+,71-,72+/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC