LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0505BO04

Formula

C₁₀₀H₁₇₈N₄O₄₈

Exact Mass

Calculate m/z

2203.161066

Sum Composition

Hex(6)-HexNAc(3)-Cer 40:1;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)

BVKOHJBCCLQSKZ-FPNCGZFFSA-N

InChi (Click to copy)

InChI=1S/C100H178N4O48/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-64(117)104-53(54(116)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)48-135-95-81(131)78(128)88(62(47-112)144-95)149-99-82(132)89(70(120)57(42-107)140-99)150-93-67(103-52(5)115)75(125)87(61(46-111)143-93)148-100-84(134)91(151-94-66(102-51(4)114)74(124)86(60(45-110)142-94)146-96-79(129)76(126)68(118)55(40-105)137-96)72(122)63(145-100)49-136-92-65(101-50(3)113)73(123)85(59(44-109)141-92)147-98-83(133)90(71(121)58(43-108)139-98)152-97-80(130)77(127)69(119)56(41-106)138-97/h36,38,53-63,65-100,105-112,116,118-134H,6-35,37,39-49H2,1-5H3,(H,101,113)(H,102,114)(H,103,115)(H,104,117)/b38-36+/t53-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,65+,66+,67+,68-,69-,70-,71-,72-,73+,74+,75+,76-,77-,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89-,90-,91-,92+,93-,94-,95+,96-,97+,98-,99-,100-/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC