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ganglioside GM2 (16:0)

PropertiesImage
MNX_IDMNXM1104327 Image of MNXM1104327
referencechebi:141459
formulaC65H117N3O26
global charge0
mol weight1356.646
InChIKeyDQWHBRCKOXYCIY-SUZUCAOPSA-N
InChIInChI=1S/C65H117N3O26/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(75)41(68-48(78)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-87-62-55(83)54(82)57(46(36-71)89-62)91-63-56(84)60(58(47(37-72)90-63)92-61-50(67-40(4)74)53(81)52(80)45(35-70)88-61)94-65(64(85)86)33-43(76)49(66-39(3)73)59(93-65)51(79)44(77)34-69/h29,31,41-47,49-63,69-72,75-77,79-84H,5-28,30,32-38H2,1-4H3,(H,66,73)(H,67,74)(H,68,78)(H,85,86)/b31-29+/t41-,42+,43-,44+,45+,46+,47+,49+,50+,51+,52-,53+,54+,55+,56+,57+,58-,59+,60+,61-,62+,63-,65-/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)CCCCCCCCCCCCCCC
MNX internals
InChI (mnx)InChI=1/C65H117N3O26/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(75)41(68-48(78)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-87-62-55(83)54(82)57(46(36-71)89-62)91-63-56(84)60(58(47(37-72)90-63)92-61-50(67-40(4)74)53(81)52(80)45(35-70)88-61)94-65(64(85)86)33-43(76)49(66-39(3)73)59(93-65)51(79)44(77)34-69/h29,31,41-47,49-63,69-72,75-77,79-84H,5-28,30,32-38H2,1-4H3,(H,66,73)(H,67,74)(H,68,78)(H,85,86)/b31-29+/t41-,42+,43-,44+,45+,46+,47+,49+,50+,51+,52-,53+,54+,55+,56+,57+,58-,59+,60+,61-,62+,63-,65-/m0/s1 Image of MNXM1104327
SMILES (mnx)[CH3:1][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:23][CH2:25][CH2:27]/[CH:29]=[CH:31]/[C@H:42]([C@H:41]([CH2:38][O:87][C@H:62]1[C@H:55]([OH:83])[C@@H:54]([OH:82])[C@H:57]([O:91][C@H:63]2[C@H:56]([OH:84])[C@@H:60]([O:94][C@:65]3([C:64](=[O:85])[OH:86])[CH2:33][C@H:43]([OH:76])[C@@H:49]([N:66]=[C:39]([CH3:3])[OH:73])[C@H:59]([C@@H:51]([C@@H:44]([CH2:34][OH:69])[OH:77])[OH:79])[O:93]3)[C@@H:58]([O:92][C@H:61]3[C@H:50]([N:67]=[C:40]([CH3:4])[OH:74])[C@@H:53]([OH:81])[C@@H:52]([OH:80])[C@@H:45]([CH2:35][OH:70])[O:88]3)[C@@H:47]([CH2:37][OH:72])[O:90]2)[C@@H:46]([CH2:36][OH:71])[O:89]1)[N:68]=[C:48]([CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:78])[OH:75]
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

CHEBI:141459
chebi:141459
DQWHBRCKOXYCIY-SUZUCAOPSA-N 		ganglioside GM2 (16:0)
(2S,3R,4E)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside
beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-N-hexadecanoylsphingosine
beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1)-N-hexadecanoylsphingosine

lipidmaps:LMSP0601AM01
lipidmapsM:LMSP0601AM01
DQWHBRCKOXYCIY-SUZUCAOPSA-N 		GM2(d18:1/16:0)
GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/16:0)
Hex(2)-HexNAc-NeuAc-Cer 34:1
O2

SLM:000487637
slm:000487637
DQWHBRCKOXYCIY-SUZUCAOPSA-M 		Ganglioside GM2 (d18:1(4E)/16:0)
GM2(d18:1(4E)/16:0)
N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-(hexadecanoyl)-sphing-4-enine
hmdb:HMDB0004938
DQWHBRCKOXYCIY-QTUBRTPCSA-N 		Ganglioside GM2 (d18:1/16:0)
(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-hydroxyhexadecylidene)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-hexadecanamido-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
glycosphingo:DQWHBRCKOXYCIY_SUZUCAOPSA_M
DQWHBRCKOXYCIY-SUZUCAOPSA-M 		NeuAcalpha2-3(GalNacbeta1-4)Galbeta1-4GlcCer (d18:1/16:0)

hmdb:HMDB04938 		secondary/obsolete/fantasy identifier