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Ganglioside GM2 (d18:1/9Z-18:1)

PropertiesImage
MNX_IDMNXM54566 Image of MNXM54566
referencehmdb:HMDB0004937
formulaC67H119N3O26
global charge0
mol weight1382.684
InChIKeyNHBOQDRLDGHTFT-SIWVGYHTSA-N
InChIInChI=1S/C67H119N3O26/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(79)70-44(45(77)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-89-64-57(84)56(83)59(48(38-73)91-64)93-65-58(85)61(60(49(39-74)92-65)94-63-52(69-42(4)76)55(82)54(81)47(37-72)90-63)95-67(66(87)88)35-43(53(80)46(78)36-71)51(62(86)96-67)68-41(3)75/h19-20,31,33,43-49,51-65,71-74,77-78,80-86H,5-18,21-30,32,34-40H2,1-4H3,(H,68,75)(H,69,76)(H,70,79)(H,87,88)/b20-19-,33-31+/t43?,44-,45+,46+,47+,48+,49+,51-,52+,53-,54-,55+,56+,57+,58+,59+,60-,61+,62-,63-,64+,65-,67-/m0/s1
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[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]3NC(C)=O)[C@H](O[C@@]3(C(=O)O)CC([C@H](O)[C@H](O)CO)[C@H](NC(C)=O)[C@@H](O)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC
MNX internals
InChI (mnx)InChI=1/C67H119N3O26/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(79)70-44(45(77)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-89-64-57(84)56(83)59(48(38-73)91-64)93-65-58(85)61(60(49(39-74)92-65)94-63-52(69-42(4)76)55(82)54(81)47(37-72)90-63)95-67(66(87)88)35-43(53(80)46(78)36-71)51(62(86)96-67)68-41(3)75/h19-20,31,33,43-49,51-65,71-74,77-78,80-86H,5-18,21-30,32,34-40H2,1-4H3,(H,68,75)(H,69,76)(H,70,79)(H,87,88)/b20-19-,33-31+/t43?,44-,45+,46+,47+,48+,49+,51-,52+,53-,54-,55+,56+,57+,58+,59+,60-,61+,62-,63-,64+,65-,67-/m0/s1 Image of MNXM54566
SMILES (mnx)[CH3:1][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17]/[CH:19]=[CH:20]\[CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][C:50](=[N:70][C@@H:44]([CH2:40][O:89][C@H:64]1[C@H:57]([OH:84])[C@@H:56]([OH:83])[C@H:59]([O:93][C@H:65]2[C@H:58]([OH:85])[C@@H:61]([O:95][C@@:67]3([C:66](=[O:87])[OH:88])[CH2:35][CH:43]([C@@H:53]([C@@H:46]([CH2:36][OH:71])[OH:78])[OH:80])[C@H:51]([N:68]=[C:41]([CH3:3])[OH:75])[C@@H:62]([OH:86])[O:96]3)[C@@H:60]([O:94][C@H:63]3[C@H:52]([N:69]=[C:42]([CH3:4])[OH:76])[C@@H:55]([OH:82])[C@@H:54]([OH:81])[C@@H:47]([CH2:37][OH:72])[O:90]3)[C@@H:49]([CH2:39][OH:74])[O:92]2)[C@@H:48]([CH2:38][OH:73])[O:91]1)[C@@H:45](/[CH:33]=[CH:31]/[CH2:29][CH2:27][CH2:25][CH2:23][CH2:21][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:77])[OH:79]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription
hmdb:HMDB0004937
NHBOQDRLDGHTFT-SIWVGYHTSA-N 		Ganglioside GM2 (d18:1/9Z-18:1)
(2S,5S,6S)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-{[(9Z)-1-hydroxyoctadec-9-en-1-ylidene]amino}octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-6-hydroxy-5-[(1-hydroxyethylidene)amino]-4-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
(2S,5S,6S)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(9Z)-octadec-9-enamido]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-6-hydroxy-4-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
GM2
GalNAc-beta1->4(neu5ac-alpha2->3)gal-beta1->4GLC-beta1->1'cer
Ganglioside GM2
II3neuacggose3cer
N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-1,4-beta-D-glucosyl-N-acylsphingosine
N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide
N-Acetyl-delta-galactosaminyl-(N-acetylneuraminyl)-delta-galactosyl-1,4-beta-delta-glucosyl-N-acylsphingosine
N-Acetyl-delta-galactosaminyl-(N-acetylneuraminyl)-delta-galactosyl-delta-glucosylceramide
N-Acetyl-ganglioside GM2
N-Acetylganglioside GM2
NeuAc-GM2
Tay-sachs ganglioside

hmdb:HMDB04937 		secondary/obsolete/fantasy identifier