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Ganglioside GT2 (d18:0/12:0)

Properties

Image

Occurences in reactions

MNX_ID

MNXM54690

	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

formula

C₈₄H₁₄₆N₄O₄₂

charge

mass

1882.94116

reference

hmdb:HMDB0012022

InChIKey

QHXLAHDJWZFEDC-POYNKJEFSA-N

InChI

InChI=1S/C84H146N4O42/c1-7-9-11-13-15-17-18-19-20-22-23-25-27-29-48(99)47(88-58(104)30-28-26-24-21-16-14-12-10-8-2)41-119-77-68(111)67(110)70(56(39-93)121-77)123-78-69(112)75(71(57(40-94)122-78)124-76-46(31-42(3)95)62(105)64(107)53(36-90)120-76)130-84(81(117)118)34-51(102)61(87-45(6)98)74(129-84)66(109)55(38-92)126-83(80(115)116)33-50(101)60(86-44(5)97)73(128-83)65(108)54(37-91)125-82(79(113)114)32-49(100)59(85-43(4)96)72(127-82)63(106)52(103)35-89/h46-57,59-78,89-94,99-103,105-112H,7-41H2,1-6H3,(H,85,96)(H,86,97)(H,87,98)(H,88,104)(H,113,114)(H,115,116)(H,117,118)/t46-,47+,48-,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+,82-,83-,84+/m1/s1

SMILES

CCCCCCCCCCCCCCC[C@@H](O)[C@H](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]3CC(C)=O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@@H](CO)O[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@@H](CO)O[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O5)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
hmdb:HMDB0012022	Ganglioside GT2 (d18:0/12:0) (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxydodecylidene)amino]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-dodecanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid
hmdb:HMDB12022	secondary/obsolete/fantasy identifier