LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GlcNAcβ1-6GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0502BD08

Formula

C₇₈H₁₄₁N₃O₂₈

Exact Mass

Calculate m/z

1567.970167

Sum Composition

Hex(3)-HexNAc(2)-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

JRGOYDYMADEUFE-RZUFRYKFSA-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(89)81-51(52(88)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)47-100-76-68(97)66(95)71(55(45-84)104-76)107-77-69(98)67(96)72(56(46-85)105-77)108-78-70(99)73(63(92)54(44-83)103-78)109-75-60(80-50(4)87)65(94)62(91)57(106-75)48-101-74-59(79-49(3)86)64(93)61(90)53(43-82)102-74/h19-20,39,41,51-57,59-78,82-85,88,90-99H,5-18,21-38,40,42-48H2,1-4H3,(H,79,86)(H,80,87)(H,81,89)/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]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(=O)C)[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/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC