LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα1-2Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0503AI02

Formula

C₆₈H₁₂₄N₂O₂₇

Exact Mass

Calculate m/z

1400.839153

Sum Composition

Hex(3)-HexNAc-Fuc-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)

UKRKHAYCZFZDDY-KSCFWRFQSA-N

InChi (Click to copy)

InChI=1S/C68H124N2O27/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-48(77)70-42(43(76)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)39-88-65-58(86)55(83)61(46(37-73)92-65)95-67-59(87)56(84)60(47(38-74)93-67)94-64-49(69-41(4)75)62(52(80)45(36-72)90-64)96-68-63(54(82)51(79)44(35-71)91-68)97-66-57(85)53(81)50(78)40(3)89-66/h31,33,40,42-47,49-68,71-74,76,78-87H,5-30,32,34-39H2,1-4H3,(H,69,75)(H,70,77)/b33-31+/t40-,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+/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]3O[C@H](CO)[C@H](O)[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](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC