LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0505BO06

Formula

C₁₀₄H₁₈₆N₄O₄₈

Exact Mass

Calculate m/z

2259.223666

Sum Composition

Hex(6)-HexNAc(3)-Cer 44:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

KEMANFDTAXFIEF-UICUEWFGSA-N

InChi (Click to copy)

InChI=1S/C104H186N4O48/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(121)108-57(58(120)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-139-99-85(135)82(132)92(66(51-116)148-99)153-103-86(136)93(74(124)61(46-111)144-103)154-97-71(107-56(5)119)79(129)91(65(50-115)147-97)152-104-88(138)95(155-98-70(106-55(4)118)78(128)90(64(49-114)146-98)150-100-83(133)80(130)72(122)59(44-109)141-100)76(126)67(149-104)53-140-96-69(105-54(3)117)77(127)89(63(48-113)145-96)151-102-87(137)94(75(125)62(47-112)143-102)156-101-84(134)81(131)73(123)60(45-110)142-101/h40,42,57-67,69-104,109-116,120,122-138H,6-39,41,43-53H2,1-5H3,(H,105,117)(H,106,118)(H,107,119)(H,108,121)/b42-40+/t57-,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,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-,101+,102-,103-,104-/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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC