LIPID MAPS

Structure Database (LMSD)

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Common Name

GT1b(d18:1/24:1(15Z))

Systematic Name

NeuAcα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0601BW07

Formula

C₁₀₁H₁₇₅N₅O₄₈

Exact Mass

Calculate m/z

2226.140665

Sum Composition

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

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

VLSQNOINAAEHCM-AWTNJDJHSA-N

InChi (Click to copy)

InChI=1S/C101H175N5O48/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-69(124)105-57(58(118)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)53-141-93-81(132)80(131)84(67(50-112)144-93)146-95-83(134)91(154-101(98(139)140)44-61(121)73(106-70(125)52-114)89(152-101)79(130)66(49-111)149-99(96(135)136)42-59(119)71(102-54(3)115)87(150-99)75(126)62(122)45-107)85(68(51-113)145-95)147-92-74(104-56(5)117)86(77(128)64(47-109)142-92)148-94-82(133)90(78(129)65(48-110)143-94)153-100(97(137)138)43-60(120)72(103-55(4)116)88(151-100)76(127)63(123)46-108/h20-21,38,40,57-68,71-95,107-114,118-123,126-134H,6-19,22-37,39,41-53H2,1-5H3,(H,102,115)(H,103,116)(H,104,117)(H,105,124)(H,106,125)(H,135,136)(H,137,138)(H,139,140)/b21-20-,40-38+/t57-,58+,59-,60-,61-,62+,63+,64+,65+,66+,67+,68+,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-,99+,100-,101-/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]3O[C@@H]([C@@H]([C@@H]([C@H]3NC(C)=O)O[C@H]3[C@H](O)[C@@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)[C@@H](O)[C@@H](CO)O3)O)CO)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)CO)[C@H](NC(=O)CO)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC