LIPID MAPS

Structure Database (LMSD)

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Common Name

GD1a (NeuGc/NeuGc)(d18:1/18:0)

Systematic Name

NeuGcα2-3Galβ1-3GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601CQ02

Formula

C₈₄H₁₄₈N₄O₄₁

Exact Mass

Calculate m/z

1868.961911

Sum Composition

Hex(3)-HexNAc-NeuGc(2)-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

KCDCXOGVCGUYSP-CSRGVPMWSA-N

InChi (Click to copy)

InChI=1S/C84H148N4O41/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-56(103)86-46(47(98)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)44-118-78-67(111)66(110)70(54(40-93)121-78)123-80-69(113)76(129-84(82(116)117)35-49(100)60(88-58(105)43-96)74(127-84)63(107)51(102)37-90)71(55(41-94)122-80)124-77-61(85-45(3)97)72(64(108)52(38-91)119-77)125-79-68(112)75(65(109)53(39-92)120-79)128-83(81(114)115)34-48(99)59(87-57(104)42-95)73(126-83)62(106)50(101)36-89/h30,32,46-55,59-80,89-96,98-102,106-113H,4-29,31,33-44H2,1-3H3,(H,85,97)(H,86,103)(H,87,104)(H,88,105)(H,114,115)(H,116,117)/b32-30+/t46-,47+,48-,49-,50+,51+,52+,53+,54+,55+,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@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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC