LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcβ1-3Galα1-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0503AM05

Formula

C₈₂H₁₄₉N₃O₃₃

Exact Mass

Calculate m/z

1704.007342

Sum Composition

Hex(4)-HexNAc(2)-Cer 42:1;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)

SEFARGYPMIWBJY-ISEAYTFCSA-N

InChi (Click to copy)

InChI=1S/C82H149N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(95)85-50(51(94)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-107-79-68(103)66(101)73(56(45-90)112-79)115-80-69(104)67(102)72(57(46-91)113-80)114-78-60(84-49(4)93)74(62(97)53(42-87)109-78)116-81-71(106)76(64(99)55(44-89)110-81)118-82-70(105)75(63(98)54(43-88)111-82)117-77-59(83-48(3)92)65(100)61(96)52(41-86)108-77/h37,39,50-57,59-82,86-91,94,96-106H,5-36,38,40-47H2,1-4H3,(H,83,92)(H,84,93)(H,85,95)/b39-37+/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](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(=O)C)[C@H]5O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC