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9-O-Ac-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer

PropertiesImage
MNX_IDMNXM39611 Image of MNXM39611
referencechebi:61730
formulaC55H92N3O30*
global charge0
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](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)COC(C)=O)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC
MNX internals
InChI (mnx)InChI=1/C56H95N3O30/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(67)31(57-27(2)63)25-82-51-45(75)44(74)47(38(24-62)84-51)85-52-46(76)50(42(72)36(22-60)83-52)89-56(54(79)80)21-34(69)40(59-29(4)65)49(88-56)43(73)37(23-61)86-55(53(77)78)20-33(68)39(58-28(3)64)48(87-55)41(71)35(70)26-81-30(5)66/h18-19,31-52,60-62,67-76H,6-17,20-26H2,1-5H3,(H,57,63)(H,58,64)(H,59,65)(H,77,78)(H,79,80)/b19-18+/t31-,32+,33-,34-,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48+,49+,50-,51+,52-,55+,56-/m0/s1/i2+1 Image of MNXM39611
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:32]([C@H:31]([CH2:25][O:82][C@H:51]1[C@H:45]([OH:75])[C@@H:44]([OH:74])[C@H:47]([O:85][C@H:52]2[C@H:46]([OH:76])[C@@H:50]([O:89][C@:56]3([C:54](=[O:79])[OH:80])[CH2:21][C@H:34]([OH:69])[C@@H:40]([N:59]=[C:29]([CH3:4])[OH:65])[C@H:49]([C@@H:43]([C@@H:37]([CH2:23][OH:61])[O:86][C@:55]4([C:53](=[O:77])[OH:78])[CH2:20][C@H:33]([OH:68])[C@@H:39]([N:58]=[C:28]([CH3:3])[OH:64])[C@H:48]([C@@H:41]([C@@H:35]([CH2:26][O:81][C:30]([CH3:5])=[O:66])[OH:70])[OH:71])[O:87]4)[OH:73])[O:88]3)[C@@H:42]([OH:72])[C@@H:36]([CH2:22][OH:60])[O:83]2)[C@@H:38]([CH2:24][OH:62])[O:84]1)[N:57]=[C:27]([13CH3:2])[OH:63])[OH:67]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 5
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:61730
chebi:61730 		9-O-Ac-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-9-O-acetyl-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->4)-beta-D-glucopyranoside
(Gal)1 (Glc)1 (Neu5Ac)1 (Neu5Ac9Ac)1 (Cer)1
9-O-Ac-GD3
9-O-Ac-alpha-Neu5NAc-(2->8)-alpha-Neu5NAc-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
9-O-Ac-alpha-Neu5NAc-(2->8)-alpha-Neu5NAc-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer
9-O-Acetyl-GD3
9-O-Acetylated GD3
9-O-acetyl-alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide
9-O-acetyl-alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide
CD60b
O-Ac-GD3

bigg.metabolite:oagd3_cho
biggM:oagd3_cho 		9-O-Acetylated GD3

kegg.glycan:G00169
keggG:G00169 		9-O-Acetylated GD3
9-O-Ac-GD3
9-O-Acetyl-GD3
CD60b

biggM:M_oagd3_cho
keggG:M_G00169 		secondary/obsolete/fantasy identifier