LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GlcNAcβ1-3Galα1-3(GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0506BG08

Formula

C₇₈H₁₄₁N₃O₂₈

Exact Mass

Calculate m/z

1567.970167

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)

UBNZOQAEACXPRM-DZLDFUKSSA-N

InChi (Click to copy)

InChI=1S/C78H141N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(90)81-51(52(89)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-100-76-67(97)66(96)70(56(46-85)104-76)106-78-69(99)73(71(57(47-86)105-78)107-74-59(79-49(3)87)64(94)61(91)53(43-82)101-74)109-77-68(98)72(63(93)55(45-84)103-77)108-75-60(80-50(4)88)65(95)62(92)54(44-83)102-75/h19-20,39,41,51-57,59-78,82-86,89,91-99H,5-18,21-38,40,42-48H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b20-19-,41-39+/t51-,52+,53+,54+,55+,56+,57+,59+,60+,61-,62+,63-,64+,65+,66+,67+,68+,69+,70+,71-,72-,73+,74-,75-,76+,77+,78-/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](O)[C@H]3NC(=O)C)[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]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC