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(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0505BO07

Formula

C₁₀₂H₁₈₀N₄O₄₈

Exact Mass

Calculate m/z

2229.176716

Sum Composition

Hex(6)-HexNAc(3)-Cer 42:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

QLDJWEVHAVSHFI-LRGDQPBTSA-N

InChi (Click to copy)

InChI=1S/C102H180N4O48/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-66(119)106-55(56(118)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-137-97-83(133)80(130)90(64(49-114)146-97)151-101-84(134)91(72(122)59(44-109)142-101)152-95-69(105-54(5)117)77(127)89(63(48-113)145-95)150-102-86(136)93(153-96-68(104-53(4)116)76(126)88(62(47-112)144-96)148-98-81(131)78(128)70(120)57(42-107)139-98)74(124)65(147-102)51-138-94-67(103-52(3)115)75(125)87(61(46-111)143-94)149-100-85(135)92(73(123)60(45-110)141-100)154-99-82(132)79(129)71(121)58(43-108)140-99/h20-21,38,40,55-65,67-102,107-114,118,120-136H,6-19,22-37,39,41-51H2,1-5H3,(H,103,115)(H,104,116)(H,105,117)(H,106,119)/b21-20-,40-38+/t55-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,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-,101-,102-/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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC