MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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a ganglioside GA1 (d18:1(4E))

	Properties	Image
MNX_ID	MNXM1104127
reference	chebi:27938
formula	C₄₅H₇₉N₂O₂₃*
global charge	0
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@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC

MNX internals

InChI (mnx)	InChI=1/C46H82N2O23/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(55)25(47-23(2)53)22-64-44-38(62)35(59)41(29(20-51)67-44)70-46-39(63)36(60)40(30(21-52)68-46)69-43-31(48-24(3)54)42(33(57)28(19-50)65-43)71-45-37(61)34(58)32(56)27(18-49)66-45/h16-17,25-46,49-52,55-63H,4-15,18-22H2,1-3H3,(H,47,53)(H,48,54)/b17-16+/t25-,26+,27+,28+,29+,30+,31+,32-,33-,34-,35+,36+,37+,38+,39+,40-,41+,42+,43-,44+,45-,46-/m0/s1/i2+1
SMILES (mnx)	[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]/[CH:16]=[CH:17]/[C@H:26]([C@H:25]([CH2:22][O:64][C@H:44]1[C@H:38]([OH:62])[C@@H:35]([OH:59])[C@H:41]([O:70][C@H:46]2[C@H:39]([OH:63])[C@@H:36]([OH:60])[C@@H:40]([O:69][C@H:43]3[C@H:31]([N:48]=[C:24]([CH3:3])[OH:54])[C@@H:42]([O:71][C@H:45]4[C@H:37]([OH:61])[C@@H:34]([OH:58])[C@@H:32]([OH:56])[C@@H:27]([CH2:18][OH:49])[O:66]4)[C@@H:33]([OH:57])[C@@H:28]([CH2:19][OH:50])[O:65]3)[C@@H:30]([CH2:21][OH:52])[O:68]2)[C@@H:29]([CH2:20][OH:51])[O:67]1)[N:47]=[C:23]([13CH3:2])[OH:53])[OH:55]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	18
in models (compartimentalized)	3

Similar chemical compounds in external resources
Identifier	Description
CHEBI:27938 chebi:27938	a ganglioside GA1 (d18:1(4E)) (Gal)2 (GalNAc)1 (Glc)1 (Cer)1 GA1 Gal-beta1->3GalNAc-beta1->4Gal-beta1->4Glc-beta1->1'Cer Gal-beta1->3GalNAc-beta1->4LacCer Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta1-1'Cer Ganglio-N-tetraosylceramide Ganglioside GA1 Gg4Cer GgOse4Cer N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide asialo GM1 asialo GM1 glycolipid asialo-GM1 ganglioside beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides
seed.compound:cpd03657 seedM:cpd03657	CPD-19631 Gal-beta1->3GalNAc-beta1->4Gal-beta1->4Glc-beta1->1'Cer Gal-beta1->3GalNAc-beta1->4LacCer
kegg.compound:C06136 keggC:C06136	GA1 Gal-beta1->3GalNAc-beta1->4Gal-beta1->4Glc-beta1->1'Cer Gal-beta1->3GalNAc-beta1->4LacCer
SLM:000000991 slm:000000991	Ganglioside GA1 (d18:1(4E)) GA1(d18:1(4E)) Ganglioside GA1 (d18:1(4E)) beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-sphing-4-enine beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide
metacyc.compound:CPD-19631 metacycM:CPD-19631	a ganglioside GA1 Gg4Cer a beta-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)ceramide a ganglioside asialo-GM1 an asialoganglioside GM1
chebi:21148 chebi:5207 chebi:78564 keggC:M_C06136 seedM:M_cpd03657	secondary/obsolete/fantasy identifier