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a ganglioside GT1a (d18:1(4E))

PropertiesImage
MNX_IDMNXM5618 Image of MNXM5618
referencechebi:78447
formulaC78H127N5O47*
global charge-3
mol weight 
InChIKey 
InChI 
SMILES[*]C(=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@H]([C@H](O)[C@@H](CO)O[C@]6(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)O5)[C@H]4O)[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)[C@H](O)/C=C/CCCCCCCCCCCCC
MNX internals
InChI (mnx)InChI=1/C79H133N5O47/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-38(97)37(80-32(2)92)31-118-71-59(109)58(108)62(47(29-90)121-71)123-73-61(111)69(131-79(76(116)117)23-40(99)50(82-34(4)94)66(128-79)54(104)43(102)25-86)63(48(30-91)122-73)124-70-52(84-36(6)96)64(55(105)44(26-87)119-70)125-72-60(110)68(56(106)45(27-88)120-72)130-78(75(114)115)22-41(100)51(83-35(5)95)67(129-78)57(107)46(28-89)126-77(74(112)113)21-39(98)49(81-33(3)93)65(127-77)53(103)42(101)24-85/h19-20,37-73,85-91,97-111H,7-18,21-31H2,1-6H3,(H,80,92)(H,81,93)(H,82,94)(H,83,95)(H,84,96)(H,112,113)(H,114,115)(H,116,117)/b20-19+/t37-,38+,39-,40-,41-,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55-,56-,57+,58+,59+,60+,61+,62+,63-,64+,65+,66+,67+,68-,69+,70-,71+,72-,73-,77+,78-,79-/m0/s1/i2+1 Image of MNXM5618
SMILES (mnx)[CH3:1][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18]/[CH:19]=[CH:20]/[C@H:38]([C@H:37]([CH2:31][O:118][C@H:71]1[C@H:59]([OH:109])[C@@H:58]([OH:108])[C@H:62]([O:123][C@H:73]2[C@H:61]([OH:111])[C@@H:69]([O:131][C@:79]3([C:76](=[O:116])[OH:117])[CH2:23][C@H:40]([OH:99])[C@@H:50]([N:82]=[C:34]([CH3:4])[OH:94])[C@H:66]([C@@H:54]([C@@H:43]([CH2:25][OH:86])[OH:102])[OH:104])[O:128]3)[C@@H:63]([O:124][C@H:70]3[C@H:52]([N:84]=[C:36]([CH3:6])[OH:96])[C@@H:64]([O:125][C@H:72]4[C@H:60]([OH:110])[C@@H:68]([O:130][C@:78]5([C:75](=[O:114])[OH:115])[CH2:22][C@H:41]([OH:100])[C@@H:51]([N:83]=[C:35]([CH3:5])[OH:95])[C@H:67]([C@@H:57]([C@@H:46]([CH2:28][OH:89])[O:126][C@:77]6([C:74](=[O:112])[OH:113])[CH2:21][C@H:39]([OH:98])[C@@H:49]([N:81]=[C:33]([CH3:3])[OH:93])[C@H:65]([C@@H:53]([C@@H:42]([CH2:24][OH:85])[OH:101])[OH:103])[O:127]6)[OH:107])[O:129]5)[C@@H:56]([OH:106])[C@@H:45]([CH2:27][OH:88])[O:120]4)[C@@H:55]([OH:105])[C@@H:44]([CH2:26][OH:87])[O:119]3)[C@@H:48]([CH2:30][OH:91])[O:122]2)[C@@H:47]([CH2:29][OH:90])[O:121]1)[N:80]=[C:32]([13CH3:2])[OH:92])[OH:97]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)11
in models (compartimentalized) 5
Similar chemical compounds in external resources
IdentifierDescription

reactome:R-ALL-9840677
reactomeM:R-ALL-9840677
reactome:R-ALL-9845601
reactomeM:R-ALL-9845601
CHEBI:78447
chebi:78447 		a ganglioside GT1a (d18:1(4E))
alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(3-)
alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(3-)
ganglioside GT1a(3-)

bigg.metabolite:gt1a_cho
biggM:gt1a_cho
kegg.glycan:G00112
keggG:G00112 		GT1a

seed.compound:cpd03658
seedM:cpd03658 		GT1a
Ganglioside-GT1a
Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac- alpha2->3)Gal-beta1->4Glc-beta1->1'Cer
Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac- alpha2->3)LacCer
Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer
Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->3)LacCer

kegg.compound:C06138
keggC:C06138 		GT1a
Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer
Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->3)LacCer

SLM:000389695
slm:000389695 		Ganglioside GT1a (d18:1(4E))
GT1a (d18:1(4E))
Ganglioside GT1a (d18:1(4E))
alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-sphing-4-enine
alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide

metacyc.compound:Ganglioside-GT1a
metacycM:Ganglioside-GT1a 		a ganglioside GT1a
V3(Neu5Ac)2II3Neu5AcGg4Cer

CHEBI:27691
chebi:27691 		alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer
(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside
(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)3 (Cer)1
GT1a
Ganglioside GT1a
Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer
Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->3)LacCer
Neu5Acalpha2-8Neu5Acalpha2-3Galbeta1-3GalNAcbeta1-4(Neu5Acalpha2-3)Galbeta1-4Glcbeta1-1'Cer
Neu5Acalpha2->8Neu5Acalpha2->3Galbeta1->3GalNAcbeta1->4(Neu5Acalpha2->3)Galbeta1->4Glc-Cer
alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer

chebi:21171
chebi:5231
biggM:M_gt1a_cho
keggC:M_C06138
keggG:M_G00112
seedM:M_cpd03658 		secondary/obsolete/fantasy identifier