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a neolactoside VI(2)-alpha-Fuc,IV(6)-beta-[Fuc-alpha-(1->2)-Gal-beta-(1->4)-GlcNAc]-nLc6Cer(d18:1(4E))

PropertiesImage
MNX_IDMNXM41358 Image of MNXM41358
referencechebi:61644
formulaC85H145N4O51*
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]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[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/C86H148N4O51/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-38(102)37(87-33(4)98)29-122-80-66(119)63(116)72(45(28-97)132-80)135-83-67(120)73(54(107)41(24-93)126-83)138-78-48(89-35(6)100)57(110)69(43(26-95)130-78)134-84-68(121)74(139-79-49(90-36(7)101)58(111)71(44(27-96)131-79)137-86-76(62(115)53(106)40(23-92)128-86)141-82-65(118)60(113)51(104)32(3)125-82)55(108)46(133-84)30-123-77-47(88-34(5)99)56(109)70(42(25-94)129-77)136-85-75(61(114)52(105)39(22-91)127-85)140-81-64(117)59(112)50(103)31(2)124-81/h20-21,31-32,37-86,91-97,102-121H,8-19,22-30H2,1-7H3,(H,87,98)(H,88,99)(H,89,100)(H,90,101)/b21-20+/t31-,32-,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-,65-,66+,67+,68+,69+,70+,71+,72+,73-,74-,75+,76+,77+,78-,79-,80+,81-,82-,83-,84-,85-,86-/m0/s1/i4+1 Image of MNXM41358
SMILES (mnx)[CH3:1][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]/[CH:20]=[CH:21]/[C@H:38]([C@H:37]([CH2:29][O:122][C@H:80]1[C@H:66]([OH:119])[C@@H:63]([OH:116])[C@H:72]([O:135][C@H:83]2[C@H:67]([OH:120])[C@@H:73]([O:138][C@H:78]3[C@H:48]([N:89]=[C:35]([CH3:6])[OH:100])[C@@H:57]([OH:110])[C@H:69]([O:134][C@H:84]4[C@H:68]([OH:121])[C@@H:74]([O:139][C@H:79]5[C@H:49]([N:90]=[C:36]([CH3:7])[OH:101])[C@@H:58]([OH:111])[C@H:71]([O:137][C@H:86]6[C@H:76]([O:141][C@H:82]7[C@@H:65]([OH:118])[C@H:60]([OH:113])[C@H:51]([OH:104])[C@H:32]([CH3:3])[O:125]7)[C@@H:62]([OH:115])[C@@H:53]([OH:106])[C@@H:40]([CH2:23][OH:92])[O:128]6)[C@@H:44]([CH2:27][OH:96])[O:131]5)[C@@H:55]([OH:108])[C@@H:46]([CH2:30][O:123][C@H:77]5[C@H:47]([N:88]=[C:34]([CH3:5])[OH:99])[C@@H:56]([OH:109])[C@H:70]([O:136][C@H:85]6[C@H:75]([O:140][C@H:81]7[C@@H:64]([OH:117])[C@H:59]([OH:112])[C@H:50]([OH:103])[C@H:31]([CH3:2])[O:124]7)[C@@H:61]([OH:114])[C@@H:52]([OH:105])[C@@H:39]([CH2:22][OH:91])[O:127]6)[C@@H:42]([CH2:25][OH:94])[O:129]5)[O:133]4)[C@@H:43]([CH2:26][OH:95])[O:130]3)[C@@H:54]([OH:107])[C@@H:41]([CH2:24][OH:93])[O:126]2)[C@@H:45]([CH2:28][OH:97])[O:132]1)[N:87]=[C:33]([13CH3:4])[OH:98])[OH:102]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)8
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:61644
chebi:61644 		a neolactoside VI(2)-alpha-Fuc,IV(6)-beta-[Fuc-alpha-(1->2)-Gal-beta-(1->4)-GlcNAc]-nLc6Cer(d18:1(4E))
(Gal)4 (Glc)1 (GlcNAc)3 (LFuc)2 (Cer)1
Fucalpha1->2Galbeta1->4GlcNAcbeta1->3(Fucalpha1->2Galbeta1->4GlcNAcbeta1->6)Galbeta1->4GlcNAcbeta1->3Galbeta1->4Glcbeta1->Cer
N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-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-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-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
alpha-Fuc-(1->2)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Fuc-(1->2)-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer
alpha-Fuc-(1->2)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Fuc-(1->2)-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer
alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer
alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer
alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer
alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide
alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide
alphaFuc->2betaGal->4betaGlcNAc->3(alphaFuc->2betaGal->4betaGlcNAc->6)betaGal->4betaGlcNAc->3betaGal->4betaGlc->Cer

bigg.metabolite:fucfucgalacglc13galacglcgal14acglcgalgluside_cho
biggM:fucfucgalacglc13galacglcgal14acglcgalgluside_cho
bigg.metabolite:fucfucgalacglcgalacglcgal14acglcgalgluside_cho
biggM:fucfucgalacglcgalacglcgal14acglcgalgluside_cho 		(Gal)4 (Glc)1 (GlcNAc)3 (LFuc)2 (Cer)1

seed.compound:cpd21565
seedM:cpd21565
seed.compound:cpd21570
seedM:cpd21570 		(Gal)4(Glc)1(GlcNAc)3(LFuc)2(Cer)1

biggM:M_fucfucgalacglc13galacglcgal14acglcgalgluside_cho
biggM:M_fucfucgalacglcgalacglcgal14acglcgalgluside_cho
seedM:M_cpd21565
seedM:M_cpd21570 		secondary/obsolete/fantasy identifier