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NeuAcalpha2-3(GalNAcbeta1-4)Galbeta1-4GlcCer (d18:1/26:0)

PropertiesImage
MNX_IDMNXM1104325 Image of MNXM1104325
referenceglycosphingo:MSUCTRZPJLOZLE_WRUTZCFASA_M
formulaC75H136N3O26
global charge-1
mol weight1495.908
InChIKeyMSUCTRZPJLOZLE-WRUTZCFASA-M
InChIInChI=1S/C75H137N3O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(88)78-51(52(85)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-97-72-65(93)64(92)67(56(46-81)99-72)101-73-66(94)70(68(57(47-82)100-73)102-71-60(77-50(4)84)63(91)62(90)55(45-80)98-71)104-75(74(95)96)43-53(86)59(76-49(3)83)69(103-75)61(89)54(87)44-79/h39,41,51-57,59-73,79-82,85-87,89-94H,5-38,40,42-48H2,1-4H3,(H,76,83)(H,77,84)(H,78,88)(H,95,96)/p-1/b41-39+/t51-,52+,53-,54+,55+,56+,57+,59+,60+,61+,62-,63+,64+,65+,66+,67+,68-,69+,70+,71-,72+,73-,75-/m0/s1
SMILESCCCCCCCCCCCCC/C=C/[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]3NC(C)=O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
MNX internals
InChI (mnx)InChI=1/C75H137N3O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(88)78-51(52(85)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-97-72-65(93)64(92)67(56(46-81)99-72)101-73-66(94)70(68(57(47-82)100-73)102-71-60(77-50(4)84)63(91)62(90)55(45-80)98-71)104-75(74(95)96)43-53(86)59(76-49(3)83)69(103-75)61(89)54(87)44-79/h39,41,51-57,59-73,79-82,85-87,89-94H,5-38,40,42-48H2,1-4H3,(H,76,83)(H,77,84)(H,78,88)(H,95,96)/b41-39+/t51-,52+,53-,54+,55+,56+,57+,59+,60+,61+,62-,63+,64+,65+,66+,67+,68-,69+,70+,71-,72+,73-,75-/m0/s1 Image of MNXM1104325
SMILES (mnx)[CH3:1][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][C:58](=[N:78][C@@H:51]([CH2:48][O:97][C@H:72]1[C@H:65]([OH:93])[C@@H:64]([OH:92])[C@H:67]([O:101][C@H:73]2[C@H:66]([OH:94])[C@@H:70]([O:104][C@:75]3([C:74](=[O:95])[OH:96])[CH2:43][C@H:53]([OH:86])[C@@H:59]([N:76]=[C:49]([CH3:3])[OH:83])[C@H:69]([C@@H:61]([C@@H:54]([CH2:44][OH:79])[OH:87])[OH:89])[O:103]3)[C@@H:68]([O:102][C@H:71]3[C@H:60]([N:77]=[C:50]([CH3:4])[OH:84])[C@@H:63]([OH:91])[C@@H:62]([OH:90])[C@@H:55]([CH2:45][OH:80])[O:98]3)[C@@H:57]([CH2:47][OH:82])[O:100]2)[C@@H:56]([CH2:46][OH:81])[O:99]1)[C@@H:52](/[CH:41]=[CH:39]/[CH2:37][CH2:35][CH2:33][CH2:31][CH2:29][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:85])[OH:88]
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
glycosphingo:MSUCTRZPJLOZLE_WRUTZCFASA_M
MSUCTRZPJLOZLE-WRUTZCFASA-M 		NeuAcalpha2-3(GalNAcbeta1-4)Galbeta1-4GlcCer (d18:1/26:0)

lipidmaps:LMSP0601AM06
lipidmapsM:LMSP0601AM06
MSUCTRZPJLOZLE-WRUTZCFASA-N 		GM2(d18:1/26:0)
GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:0)
Hex(2)-HexNAc-NeuAc-Cer 44:1
O2

SLM:000487636
slm:000487636
MSUCTRZPJLOZLE-WRUTZCFASA-M 		Ganglioside GM2 (d18:1(4E)/26:0)
GM2(d18:1(4E)/26:0)
N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-(hexacosanoyl)-sphing-4-enine
hmdb:HMDB0004944
MSUCTRZPJLOZLE-KKBFWMGOSA-N 		Ganglioside GM2 (d18:1/26:0)
(2S,4S,5R)-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-[(1-hydroxyhexacosylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
(2S,4S,5R)-5-acetamido-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R,4E)-2-hexacosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(1R,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

CHEBI:89635
chebi:89635
MSUCTRZPJLOZLE-KKBFWMGOSA-N 		Ganglioside GM2 (d18:1/26:0)
(2S,4S,5R)-5-acetamido-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R,4E)-2-hexacosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(1R,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-Ganglioside GM2
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-Acetylganglioside GM2
NeuAc-GM2
Tay-Sachs ganglioside

hmdb:HMDB04944 		secondary/obsolete/fantasy identifier