LIPID MAPS

Structure Database (LMSD)

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Common Name

9-O-acetyl GTb1(d18:1/24:0)

Systematic Name

NeuAcα2-3Galβ1-3GalNAcβ1-4(9-OAc-NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601BL05

Formula

C₁₀₃H₁₇₉N₅O₄₈

Exact Mass

Calculate m/z

2254.171965

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

YSAYIBOTYMARFW-IMONFHMCSA-N

InChi (Click to copy)

InChI=1S/C103H179N5O48/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-72(126)108-60(61(120)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)53-143-95-83(133)82(132)86(70(51-113)146-95)148-97-85(135)93(156-103(100(140)141)46-64(123)75(106-57(5)117)91(154-103)81(131)69(50-112)151-101(98(136)137)44-62(121)74(105-56(4)116)90(152-101)78(128)66(125)54-142-59(7)119)87(71(52-114)147-97)149-94-76(107-58(6)118)88(79(129)67(48-110)144-94)150-96-84(134)92(80(130)68(49-111)145-96)155-102(99(138)139)45-63(122)73(104-55(3)115)89(153-102)77(127)65(124)47-109/h40,42,60-71,73-97,109-114,120-125,127-135H,8-39,41,43-54H2,1-7H3,(H,104,115)(H,105,116)(H,106,117)(H,107,118)(H,108,126)(H,136,137)(H,138,139)(H,140,141)/b42-40+/t60-,61+,62-,63-,64-,65+,66+,67+,68+,69+,70+,71+,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-,101+,102-,103-/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)COC(=O)C)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC