LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-3(NeuAcα2-8NeuAcα2-6)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0601GM08

Formula

C₉₂H₁₆₂N₄O₃₉

Exact Mass

Calculate m/z

1947.081631

Sum Composition

Hex(3)-HexNAc-NeuAc(2)-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

MURQFYGWWNJNRA-NDSHNQLCSA-N

InChi (Click to copy)

InChI=1S/C92H162N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(109)96-56(57(105)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-124-86-78(118)75(115)81(63(49-100)127-86)131-88-79(119)76(116)80(64(50-101)128-88)130-85-69(95-55(5)104)82(132-87-77(117)74(114)71(111)61(47-98)126-87)73(113)65(129-85)52-125-91(89(120)121)44-58(106)68(94-54(4)103)84(134-91)72(112)62(48-99)133-92(90(122)123)45-59(107)67(93-53(3)102)83(135-92)70(110)60(108)46-97/h20-21,40,42,56-65,67-88,97-101,105-108,110-119H,6-19,22-39,41,43-52H2,1-5H3,(H,93,102)(H,94,103)(H,95,104)(H,96,109)(H,120,121)(H,122,123)/b21-20-,42-40+/t56-,57+,58-,59-,60+,61+,62+,63+,64+,65+,67+,68+,69+,70+,71-,72+,73-,74-,75+,76+,77+,78+,79+,80-,81+,82+,83+,84+,85-,86+,87-,88-,91+,92+/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](CO[C@]4(O[C@@]([H])([C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC