LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0505CO03

Formula

C₁₀₄H₁₈₄N₄O₅₃

Exact Mass

Calculate m/z

2337.182591

Sum Composition

Hex(7)-HexNAc(3)-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

IXJMKVYDGQKZTB-NNMQVDRMSA-N

InChi (Click to copy)

InChI=1S/C104H184N4O53/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-64(122)108-52(53(121)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)47-142-98-82(137)79(134)90(62(46-117)152-98)157-103-83(138)91(70(125)56(40-111)148-103)158-96-66(106-50(4)119)76(131)89(61(45-116)150-96)156-104-86(141)94(159-97-67(107-51(5)120)75(130)88(60(44-115)151-97)155-102-85(140)93(72(127)58(42-113)147-102)161-100-81(136)78(133)69(124)55(39-110)145-100)73(128)63(153-104)48-143-95-65(105-49(3)118)74(129)87(59(43-114)149-95)154-101-84(139)92(71(126)57(41-112)146-101)160-99-80(135)77(132)68(123)54(38-109)144-99/h34,36,52-63,65-104,109-117,121,123-141H,6-33,35,37-48H2,1-5H3,(H,105,118)(H,106,119)(H,107,120)(H,108,122)/b36-34+/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]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]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]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC