LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0505CO02

Formula

C₁₀₂H₁₈₀N₄O₅₃

Exact Mass

Calculate m/z

2309.151291

Sum Composition

Hex(7)-HexNAc(3)-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

WLJSUISOTRQIPI-SQUNSFMDSA-N

InChi (Click to copy)

InChI=1S/C102H180N4O53/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-62(120)106-50(51(119)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)45-140-96-80(135)77(132)88(60(44-115)150-96)155-101-81(136)89(68(123)54(38-109)146-101)156-94-64(104-48(4)117)74(129)87(59(43-114)148-94)154-102-84(139)92(157-95-65(105-49(5)118)73(128)86(58(42-113)149-95)153-100-83(138)91(70(125)56(40-111)145-100)159-98-79(134)76(131)67(122)53(37-108)143-98)71(126)61(151-102)46-141-93-63(103-47(3)116)72(127)85(57(41-112)147-93)152-99-82(137)90(69(124)55(39-110)144-99)158-97-78(133)75(130)66(121)52(36-107)142-97/h32,34,50-61,63-102,107-115,119,121-139H,6-31,33,35-46H2,1-5H3,(H,103,116)(H,104,117)(H,105,118)(H,106,120)/b34-32+/t50-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,63+,64+,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-/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC