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Ganglioside GQ1c (d18:0/18:1(11Z))

PropertiesImage
MNX_IDMNXM54603 Image of MNXM54603
referencehmdb:HMDB0011936
formulaC107H183N5O55
global charge0
mol weight2419.621
InChIKeyFEAPIPLPPXHHLD-GYONARKISA-N
InChIInChI=1S/C107H183N5O55/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-72(133)112-58(59(126)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)51-152-97-84(141)83(140)88(70(49-119)155-97)158-99-86(143)95(89(71(50-120)156-99)159-96-57(38-52(3)121)87(79(136)66(45-115)153-96)157-98-85(142)94(80(137)67(46-116)154-98)166-106(102(148)149)41-62(129)74(109-54(5)123)91(163-106)78(135)65(132)44-114)167-107(103(150)151)42-63(130)76(111-56(7)125)93(165-107)82(139)69(48-118)161-105(101(146)147)40-61(128)75(110-55(6)124)92(164-105)81(138)68(47-117)160-104(100(144)145)39-60(127)73(108-53(4)122)90(162-104)77(134)64(131)43-113/h18,20,57-71,73-99,113-120,126-132,134-143H,8-17,19,21-51H2,1-7H3,(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,133)(H,144,145)(H,146,147)(H,148,149)(H,150,151)/b20-18-/t57-,58+,59-,60+,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,71-,73-,74-,75-,76-,77-,78-,79+,80+,81-,82-,83-,84-,85-,86-,87-,88-,89+,90?,91?,92?,93?,94+,95-,96+,97-,98+,99+,104-,105-,106+,107+/m1/s1
SMILESCCCCCC/C=C\CCCCCCCCCC(=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]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O5)[C@H]4O)[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)[C@H](O)CCCCCCCCCCCCCCC
MNX internals
InChI (mnx)InChI=1/C107H183N5O55/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-72(133)112-58(59(126)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)51-152-97-84(141)83(140)88(70(49-119)155-97)158-99-86(143)95(89(71(50-120)156-99)159-96-57(38-52(3)121)87(79(136)66(45-115)153-96)157-98-85(142)94(80(137)67(46-116)154-98)166-106(102(148)149)41-62(129)74(109-54(5)123)91(163-106)78(135)65(132)44-114)167-107(103(150)151)42-63(130)76(111-56(7)125)93(165-107)82(139)69(48-118)161-105(101(146)147)40-61(128)75(110-55(6)124)92(164-105)81(138)68(47-117)160-104(100(144)145)39-60(127)73(108-53(4)122)90(162-104)77(134)64(131)43-113/h18,20,57-71,73-99,113-120,126-132,134-143H,8-17,19,21-51H2,1-7H3,(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,133)(H,144,145)(H,146,147)(H,148,149)(H,150,151)/b20-18-/t57-,58+,59-,60+,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,71-,73-,74-,75-,76-,77-,78-,79+,80+,81-,82-,83-,84-,85-,86-,87-,88-,89+,90?,91?,92?,93?,94+,95-,96+,97-,98+,99+,104-,105-,106+,107+/m1/s1 Image of MNXM54603
SMILES (mnx)[CH3:1][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16]/[CH:18]=[CH:20]\[CH2:22][CH2:23][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][C:72](=[N:112][C@@H:58]([CH2:51][O:152][C@H:97]1[C@H:84]([OH:141])[C@@H:83]([OH:140])[C@H:88]([O:158][C@H:99]2[C@H:86]([OH:143])[C@@H:95]([O:167][C@:107]3([C:103](=[O:150])[OH:151])[CH2:42][C@H:63]([OH:130])[C@@H:76]([N:111]=[C:56]([CH3:7])[OH:125])[CH:93]([C@@H:82]([C@@H:69]([CH2:48][OH:118])[O:161][C@:105]4([C:101](=[O:146])[OH:147])[CH2:40][C@H:61]([OH:128])[C@@H:75]([N:110]=[C:55]([CH3:6])[OH:124])[CH:92]([C@@H:81]([C@@H:68]([CH2:47][OH:117])[O:160][C@:104]5([C:100](=[O:144])[OH:145])[CH2:39][C@H:60]([OH:127])[C@@H:73]([N:108]=[C:53]([CH3:4])[OH:122])[CH:90]([C@@H:77]([C@@H:64]([CH2:43][OH:113])[OH:131])[OH:134])[O:162]5)[OH:138])[O:164]4)[OH:139])[O:165]3)[C@@H:89]([O:159][C@H:96]3[C@H:57]([CH2:38][C:52]([CH3:3])=[O:121])[C@@H:87]([O:157][C@H:98]4[C@H:85]([OH:142])[C@@H:94]([O:166][C@:106]5([C:102](=[O:148])[OH:149])[CH2:41][C@H:62]([OH:129])[C@@H:74]([N:109]=[C:54]([CH3:5])[OH:123])[CH:91]([C@@H:78]([C@@H:65]([CH2:44][OH:114])[OH:132])[OH:135])[O:163]5)[C@@H:80]([OH:137])[C@@H:67]([CH2:46][OH:116])[O:154]4)[C@@H:79]([OH:136])[C@@H:66]([CH2:45][OH:115])[O:153]3)[C@@H:71]([CH2:50][OH:120])[O:156]2)[C@@H:70]([CH2:49][OH:119])[O:155]1)[C@@H:59]([CH2:36][CH2:34][CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:126])[OH:133]
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:HMDB0011936
FEAPIPLPPXHHLD-GYONARKISA-N 		Ganglioside GQ1c (d18:0/18:1(11Z))
(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-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R)-2-carboxy-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-{[(11Z)-1-hydroxyoctadec-11-en-1-ylidene]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)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2S,4S,5R)-2-carboxy-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]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(11Z)-octadec-11-enamido]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

hmdb:HMDB11936 		secondary/obsolete/fantasy identifier