LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMSP0505BV04

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

Classification

String Representations

InChiKey (Click to copy)

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