LIPID MAPS

Structure Database (LMSD)

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Common Name

Leb(d18:1/20:0)

Systematic Name

Fucα1-2Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0504AI03

Formula

C₇₆H₁₃₈N₂O₃₁

Exact Mass

Calculate m/z

1574.928363

Sum Composition

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

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

AGICYPGYBIAJSI-BPDVCHQASA-N

InChi (Click to copy)

InChI=1S/C76H138N2O31/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-52(85)78-46(47(84)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)42-98-72-64(96)61(93)66(50(40-81)104-72)105-75-65(97)69(57(89)49(39-80)101-75)108-71-53(77-45(5)83)68(67(51(41-82)103-71)106-73-62(94)58(90)54(86)43(3)99-73)107-76-70(60(92)56(88)48(38-79)102-76)109-74-63(95)59(91)55(87)44(4)100-74/h34,36,43-44,46-51,53-76,79-82,84,86-97H,6-33,35,37-42H2,1-5H3,(H,77,83)(H,78,85)/b36-34+/t43-,44-,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-,73-,74-,75+,76+/m1/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC