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a neolactoside IV(3)-beta-GlcNAc-nLc4Cer(d18:1(4E))

PropertiesImage
MNX_IDMNXM164477 Image of MNXM164477
referencechebi:142448
formulaC53H92N3O28*
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@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC
MNX internals
InChI (mnx)InChI=1/C54H95N3O28/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(66)28(55-25(2)63)24-76-52-43(73)42(72)47(34(23-62)81-52)83-54-45(75)49(39(69)32(21-60)79-54)85-51-36(57-27(4)65)41(71)46(33(22-61)80-51)82-53-44(74)48(38(68)31(20-59)78-53)84-50-35(56-26(3)64)40(70)37(67)30(19-58)77-50/h17-18,28-54,58-62,66-75H,5-16,19-24H2,1-4H3,(H,55,63)(H,56,64)(H,57,65)/b18-17+/t28-,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39-,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,52+,53-,54-/m0/s1/i2+1 Image of MNXM164477
SMILES (mnx)[CH3:1][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16]/[CH:17]=[CH:18]/[C@H:29]([C@H:28]([CH2:24][O:76][C@H:52]1[C@H:43]([OH:73])[C@@H:42]([OH:72])[C@H:47]([O:83][C@H:54]2[C@H:45]([OH:75])[C@@H:49]([O:85][C@H:51]3[C@H:36]([N:57]=[C:27]([CH3:4])[OH:65])[C@@H:41]([OH:71])[C@H:46]([O:82][C@H:53]4[C@H:44]([OH:74])[C@@H:48]([O:84][C@H:50]5[C@H:35]([N:56]=[C:26]([CH3:3])[OH:64])[C@@H:40]([OH:70])[C@H:37]([OH:67])[C@@H:30]([CH2:19][OH:58])[O:77]5)[C@@H:38]([OH:68])[C@@H:31]([CH2:20][OH:59])[O:78]4)[C@@H:33]([CH2:22][OH:61])[O:80]3)[C@@H:39]([OH:69])[C@@H:32]([CH2:21][OH:60])[O:79]2)[C@@H:34]([CH2:23][OH:62])[O:81]1)[N:55]=[C:25]([13CH3:2])[OH:63])[OH:66]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)5
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:142448
chebi:142448 		a neolactoside IV(3)-beta-GlcNAc-nLc4Cer(d18:1(4E))
(2S,3R,4E)-2-acylamino-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-alpha-D-glucoopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside
N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide
N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide
beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer
nLc5

seed.compound:cpd27561
seedM:cpd27561 		N-ACETYL-D-GLUCOSAMINYL-13-BETA-D-GALAC
Neolactopentaosylceramides

metacyc.compound:Neolactopentaosylceramides
metacycM:Neolactopentaosylceramides 		a neolactopentaosylceramide
N-acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosyceramide
a beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1)-ceramide
a lacto-N-neopentaosylceramide
a lactoneopentaosylceramide
an IV3-beta-D-galactosaminylneolactotetraosylceramide
an N-acetyl-beta-D-glucosaminyl-(1-3)-beta-D-galactosyl-(1,4)-N-acetyl-beta-D-glucosaminyl-(1-3)-beta-D-galactosyl-1,4-beta-D-glucosyl-(1<->1)-ceramide
an N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide
an N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D- galactosyl-1,4-beta-D-glucosylceramide
an N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosyl-(1<->1)-ceramide
nLc5
nLc5Cer

seedM:M_cpd27561 		secondary/obsolete/fantasy identifier