LIPID MAPS

Systematic Name

GalNAcα1-3Galβ1-4GlcNAcβ1-3(GalNAcα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0505EH01

Formula

C₁₀₄H₁₈₂N₆O₅₃

Exact Mass

Calculate m/z

2363.173089

Sum Composition

Hex(5)-HexNAc(5)-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

PYXPCYVCNSGTGS-PMYOORETSA-N

InChi (Click to copy)

InChI=1S/C104H182N6O53/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-53(125)52(110-64(126)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)45-144-100-82(139)81(138)90(62(44-119)154-100)159-103-85(142)93(74(131)58(40-115)150-103)162-98-68(108-50(6)123)80(137)89(61(43-118)152-98)158-104-86(143)94(163-99-69(109-51(7)124)79(136)88(60(42-117)153-99)157-102-84(141)92(73(130)57(39-114)149-102)161-97-66(106-48(4)121)77(134)71(128)55(37-112)147-97)75(132)63(155-104)46-145-95-67(107-49(5)122)78(135)87(59(41-116)151-95)156-101-83(140)91(72(129)56(38-113)148-101)160-96-65(105-47(3)120)76(133)70(127)54(36-111)146-96/h32,34,52-63,65-104,111-119,125,127-143H,8-31,33,35-46H2,1-7H3,(H,105,120)(H,106,121)(H,107,122)(H,108,123)(H,109,124)(H,110,126)/b34-32+/t52-,53+,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+,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]7NC(=O)C)[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]7O[C@H](CO)[C@H](O)[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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC