LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMSP0506AO08

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)

RQANVHGDVVNPRC-NDWNUDEBSA-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)67(96)71(56(46-85)105-76)107-78-70(99)73(64(93)57(106-78)48-101-74-59(79-49(3)86)65(94)61(90)53(43-82)102-74)109-77-69(98)72(63(92)55(45-84)104-77)108-75-60(80-50(4)87)66(95)62(91)54(44-83)103-75/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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[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