LIPID MAPS

Structure Database (LMSD)

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Common Name

GD1e(d18:1/18:0)

Systematic Name

NeuAcα2-3Galβ1-3(NeuAcα2-6)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601BA02

Formula

C₈₄H₁₄₈N₄O₃₉

Exact Mass

Calculate m/z

1836.972081

Sum Composition

Hex(3)-HexNAc-NeuAc(2)-Cer 36:1;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)

VZTIKCUHBVDWLM-KXZFRSNYSA-N

InChi (Click to copy)

InChI=1S/C84H148N4O39/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(102)88-48(49(97)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)43-116-78-68(109)66(107)72(55(41-92)119-78)123-79-69(110)67(108)71(56(42-93)120-79)122-77-61(87-47(5)96)73(65(106)57(121-77)44-117-83(81(112)113)36-50(98)59(85-45(3)94)74(125-83)62(103)52(100)38-89)124-80-70(111)76(64(105)54(40-91)118-80)127-84(82(114)115)37-51(99)60(86-46(4)95)75(126-84)63(104)53(101)39-90/h32,34,48-57,59-80,89-93,97-101,103-111H,6-31,33,35-44H2,1-5H3,(H,85,94)(H,86,95)(H,87,96)(H,88,102)(H,112,113)(H,114,115)/b34-32+/t48-,49+,50-,51-,52+,53+,54+,55+,56+,57+,59+,60+,61+,62+,63+,64-,65-,66+,67+,68+,69+,70+,71-,72+,73+,74+,75+,76-,77-,78+,79-,80-,83+,84-/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)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@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC