LIPID MAPS

Structure Database (LMSD)

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Common Name

GalNAc-GM1(d18:1/24:1(15Z))

Systematic Name

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

Synonyms

LM ID

LMSP0601BC07

Formula

C₈₇H₁₅₄N₄O₃₆

Exact Mass

Calculate m/z

1831.034286

Sum Composition

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

SPIJQBVYHGUTFJ-GUFLWEAESA-N

InChi (Click to copy)

InChI=1S/C87H154N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(104)91-53(54(101)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-116-83-72(111)70(109)76(59(46-95)119-83)123-85-74(113)80(127-87(86(114)115)42-55(102)63(88-50(3)98)79(126-87)66(105)56(103)43-92)77(61(48-97)121-85)124-82-65(90-52(5)100)78(68(107)58(45-94)118-82)125-84-73(112)71(110)75(60(47-96)120-84)122-81-64(89-51(4)99)69(108)67(106)57(44-93)117-81/h20-21,38,40,53-61,63-85,92-97,101-103,105-113H,6-19,22-37,39,41-49H2,1-5H3,(H,88,98)(H,89,99)(H,90,100)(H,91,104)(H,114,115)/b21-20-,40-38+/t53-,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-,87-/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@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC