Search MNXref
 Feedback

a neolactoside VI(3)-alpha-Gal,VI(2)-alpha-Fuc-nLc6Cer(d18:1(4E))

PropertiesImage
MNX_IDMNXM163273 Image of MNXM163273
referencechebi:90154
formulaC71H122N3O42*
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]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[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/C72H125N3O42/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(86)32(73-29(3)83)27-102-67-55(99)52(96)60(40(26-82)110-67)112-71-57(101)62(46(90)36(22-78)106-71)115-65-41(74-30(4)84)48(92)58(38(24-80)108-65)111-70-56(100)61(45(89)35(21-77)105-70)114-66-42(75-31(5)85)49(93)59(39(25-81)109-66)113-72-64(117-68-53(97)50(94)43(87)28(2)103-68)63(47(91)37(23-79)107-72)116-69-54(98)51(95)44(88)34(20-76)104-69/h18-19,28,32-72,76-82,86-101H,6-17,20-27H2,1-5H3,(H,73,83)(H,74,84)(H,75,85)/b19-18+/t28-,32-,33+,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+,65-,66-,67+,68-,69+,70-,71-,72-/m0/s1/i3+1 Image of MNXM163273
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:33]([C@H:32]([CH2:27][O:102][C@H:67]1[C@H:55]([OH:99])[C@@H:52]([OH:96])[C@H:60]([O:112][C@H:71]2[C@H:57]([OH:101])[C@@H:62]([O:115][C@H:65]3[C@H:41]([N:74]=[C:30]([CH3:4])[OH:84])[C@@H:48]([OH:92])[C@H:58]([O:111][C@H:70]4[C@H:56]([OH:100])[C@@H:61]([O:114][C@H:66]5[C@H:42]([N:75]=[C:31]([CH3:5])[OH:85])[C@@H:49]([OH:93])[C@H:59]([O:113][C@H:72]6[C@H:64]([O:117][C@H:68]7[C@@H:53]([OH:97])[C@H:50]([OH:94])[C@H:43]([OH:87])[C@H:28]([CH3:2])[O:103]7)[C@@H:63]([O:116][C@@H:69]7[C@H:54]([OH:98])[C@@H:51]([OH:95])[C@@H:44]([OH:88])[C@@H:34]([CH2:20][OH:76])[O:104]7)[C@@H:47]([OH:91])[C@@H:37]([CH2:23][OH:79])[O:107]6)[C@@H:39]([CH2:25][OH:81])[O:109]5)[C@@H:45]([OH:89])[C@@H:35]([CH2:21][OH:77])[O:105]4)[C@@H:38]([CH2:24][OH:80])[O:108]3)[C@@H:46]([OH:90])[C@@H:36]([CH2:22][OH:78])[O:106]2)[C@@H:40]([CH2:26][OH:82])[O:110]1)[N:73]=[C:29]([13CH3:3])[OH:83])[OH:86]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:90154
chebi:90154 		a neolactoside VI(3)-alpha-Gal,VI(2)-alpha-Fuc-nLc6Cer(d18:1(4E))
(Gal)4 (Glc)1 (GlcNAc)2 (LFuc)1 (Cer)1
alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-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
alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-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
alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-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')-N-acylsphingosine
blood group glycosphingolipid B-II

bigg.metabolite:galfucgalacglcgal14acglcgalgluside_cho
biggM:galfucgalacglcgal14acglcgalgluside_cho 		(Gal)4 (Glc)1 (GlcNAc)2 (LFuc)1 (Cer)1

seed.compound:cpd21568
seedM:cpd21568 		(Gal)4(Glc)1(GlcNAc)2(LFuc)1(Cer)1

biggM:M_galfucgalacglcgal14acglcgalgluside_cho
seedM:M_cpd21568 		secondary/obsolete/fantasy identifier