LIPID MAPS

Structure Database (LMSD)

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Common Name

GD1a (NeuGc/NeuGc)(d18:1/16:0)

Systematic Name

NeuGcα2-3Galβ1-3GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601CQ01

Formula

C₈₂H₁₄₄N₄O₄₁

Exact Mass

Calculate m/z

1840.930611

Sum Composition

Hex(3)-HexNAc-NeuGc(2)-Cer 34:1;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)

KLIUYHBZHATKJX-CDBNQCHLSA-N

InChi (Click to copy)

InChI=1S/C82H144N4O41/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-45(96)44(84-54(101)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)42-116-76-65(109)64(108)68(52(38-91)119-76)121-78-67(111)74(127-82(80(114)115)33-47(98)58(86-56(103)41-94)72(125-82)61(105)49(100)35-88)69(53(39-92)120-78)122-75-59(83-43(3)95)70(62(106)50(36-89)117-75)123-77-66(110)73(63(107)51(37-90)118-77)126-81(79(112)113)32-46(97)57(85-55(102)40-93)71(124-81)60(104)48(99)34-87/h28,30,44-53,57-78,87-94,96-100,104-111H,4-27,29,31-42H2,1-3H3,(H,83,95)(H,84,101)(H,85,102)(H,86,103)(H,112,113)(H,114,115)/b30-28+/t44-,45+,46-,47-,48+,49+,50+,51+,52+,53+,57+,58+,59+,60+,61+,62-,63-,64+,65+,66+,67+,68+,69-,70+,71+,72+,73-,74+,75-,76+,77-,78-,81-,82-/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](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C5)C(O)=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)CO)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC