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a ganglioside GD1b (d18:1(4E))

PropertiesImage
MNX_IDMNXM1103866 Image of MNXM1103866
referencechebi:87785
formulaC67H111N4O39*
global charge-2
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@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC
MNX internals
InChI (mnx)InChI=1/C68H116N4O39/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(83)33(69-29(2)79)28-100-62-53(94)51(92)55(41(26-77)103-62)105-64-54(95)60(56(42(27-78)104-64)106-61-45(72-32(5)82)57(48(89)39(24-75)101-61)107-63-52(93)50(91)47(88)38(23-74)102-63)111-68(66(98)99)21-36(85)44(71-31(4)81)59(110-68)49(90)40(25-76)108-67(65(96)97)20-35(84)43(70-30(3)80)58(109-67)46(87)37(86)22-73/h18-19,33-64,73-78,83-95H,6-17,20-28H2,1-5H3,(H,69,79)(H,70,80)(H,71,81)(H,72,82)(H,96,97)(H,98,99)/b19-18+/t33-,34+,35-,36-,37+,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-,67+,68-/m0/s1/i2+1 Image of MNXM1103866
SMILES (mnx)[CH3:1][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]/[CH:18]=[CH:19]/[C@H:34]([C@H:33]([CH2:28][O:100][C@H:62]1[C@H:53]([OH:94])[C@@H:51]([OH:92])[C@H:55]([O:105][C@H:64]2[C@H:54]([OH:95])[C@@H:60]([O:111][C@:68]3([C:66](=[O:98])[OH:99])[CH2:21][C@H:36]([OH:85])[C@@H:44]([N:71]=[C:31]([CH3:4])[OH:81])[C@H:59]([C@@H:49]([C@@H:40]([CH2:25][OH:76])[O:108][C@:67]4([C:65](=[O:96])[OH:97])[CH2:20][C@H:35]([OH:84])[C@@H:43]([N:70]=[C:30]([CH3:3])[OH:80])[C@H:58]([C@@H:46]([C@@H:37]([CH2:22][OH:73])[OH:86])[OH:87])[O:109]4)[OH:90])[O:110]3)[C@@H:56]([O:106][C@H:61]3[C@H:45]([N:72]=[C:32]([CH3:5])[OH:82])[C@@H:57]([O:107][C@H:63]4[C@H:52]([OH:93])[C@@H:50]([OH:91])[C@@H:47]([OH:88])[C@@H:38]([CH2:23][OH:74])[O:102]4)[C@@H:48]([OH:89])[C@@H:39]([CH2:24][OH:75])[O:101]3)[C@@H:42]([CH2:27][OH:78])[O:104]2)[C@@H:41]([CH2:26][OH:77])[O:103]1)[N:69]=[C:29]([13CH3:2])[OH:79])[OH:83]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)11
in models (compartimentalized) 3
Similar chemical compounds in external resources
IdentifierDescription

reactome:R-ALL-9840682
reactomeM:R-ALL-9840682
reactome:R-ALL-9845514
reactomeM:R-ALL-9845514
CHEBI:87785
chebi:87785 		a ganglioside GD1b (d18:1(4E))
beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(2-)

seed.compound:cpd03661
seedM:cpd03661 		GD1b
Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)Gal- beta1->4Glc-beta1->1'Cer
Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer
Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)LacCer
Ganglioside-GD1b

kegg.compound:C06141
keggC:C06141 		GD1b
Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer
Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)LacCer

SLM:000489919
slm:000489919 		Ganglioside GD1b (d18:1(4E))
GD1b(d18:1(4E))
Ganglioside GD1b (d18:1(4E))
beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-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)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide

metacyc.compound:Ganglioside-GD1b
metacycM:Ganglioside-GD1b 		a ganglioside GD1b
II3(Neu5Ac)2Gg4Cer

CHEBI:28175
chebi:28175 		beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-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->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)2 (Cer)1
GD1b
Gal(beta1-3)GalNAc(beta1-4)[NeuAc(alpha2-8)NeuAc(alpha2-3)]Gal(beta1-4)Glc(beta1-1)Cer
Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer
Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)LacCer
Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta1-1Cer
Galbeta1->3GalNAcbeta1->4(NeuAcalpha2->8NeuAcalpha2->3)Galbeta1->4Glcbeta1-1Cer
II(3)(Neuaca2-8NeuAc)Gg4Cer
II(3)Neu5Ac2GgOse4Cer
beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer
disialo GD1b
disialoganglioside GD1b
ganglioside GD1b

chebi:21150
chebi:5209
keggC:M_C06141
seedM:M_cpd03661 		secondary/obsolete/fantasy identifier