LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-3(GlcNAcβ1-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0502AF07

Formula

C₈₂H₁₄₇N₃O₃₃

Exact Mass

Calculate m/z

1701.991692

Sum Composition

Hex(4)-HexNAc(2)-Cer 42:2;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

Reactions

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String Representations

InChiKey (Click to copy)

QVLKRVULEXYJEP-DMKNSBNKSA-N

InChi (Click to copy)

InChI=1S/C82H147N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(94)85-50(51(93)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-107-79-70(104)67(101)73(55(44-89)112-79)115-81-71(105)68(102)74(56(45-90)113-81)116-82-72(106)76(63(97)54(43-88)111-82)118-78-60(84-49(4)92)75(117-80-69(103)66(100)62(96)53(42-87)110-80)64(98)57(114-78)47-108-77-59(83-48(3)91)65(99)61(95)52(41-86)109-77/h19-20,37,39,50-57,59-82,86-90,93,95-106H,5-18,21-36,38,40-47H2,1-4H3,(H,83,91)(H,84,92)(H,85,94)/b20-19-,39-37+/t50-,51+,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-,79+,80-,81-,82+/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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC