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CID 91845963

PropertiesImage
MNX_IDMNXM1112906 Image of MNXM1112906
referencechebi:146932
formulaC134H218N10O98
global charge0
mol weight3537.19
InChIKeyNHFRVAXIRAUOMH-HKIMPYLRSA-N
InChIInChI=1S/C134H218N10O98/c1-32(157)135-63-42(167)11-131(127(202)203,238-106(63)73(175)46(171)15-145)212-29-60-77(179)89(191)93(195)120(224-60)230-100-52(21-151)217-115(68(84(100)186)140-37(6)162)210-27-58-80(182)92(194)112(236-118-71(143-40(9)165)87(189)102(54(23-153)220-118)232-122-95(197)91(193)79(181)62(226-122)31-214-133(129(206)207)13-44(169)65(137-34(3)159)108(240-133)75(177)48(173)17-147)126(227-58)235-110-82(184)59(223-123(97(110)199)233-103-55(24-154)218-116(69(86(103)188)141-38(7)163)228-99-51(20-150)215-114(201)67(83(99)185)139-36(5)161)28-211-125-113(237-119-72(144-41(10)166)88(190)104(56(25-155)221-119)234-124-98(200)111(81(183)50(19-149)216-124)242-134(130(208)209)14-45(170)66(138-35(4)160)109(241-134)76(178)49(174)18-148)96(198)105(57(26-156)222-125)229-117-70(142-39(8)164)85(187)101(53(22-152)219-117)231-121-94(196)90(192)78(180)61(225-121)30-213-132(128(204)205)12-43(168)64(136-33(2)158)107(239-132)74(176)47(172)16-146/h42-126,145-156,167-201H,11-31H2,1-10H3,(H,135,157)(H,136,158)(H,137,159)(H,138,160)(H,139,161)(H,140,162)(H,141,163)(H,142,164)(H,143,165)(H,144,166)(H,202,203)(H,204,205)(H,206,207)(H,208,209)/t42-,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+,87+,88+,89-,90-,91-,92-,93+,94+,95+,96-,97-,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110-,111-,112-,113-,114?,115+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126+,131+,132+,133+,134-/m0/s1
SMILESCC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO[C@]6(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO[C@]6(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C134H218N10O98/c1-32(157)135-63-42(167)11-131(127(202)203,238-106(63)73(175)46(171)15-145)212-29-60-77(179)89(191)93(195)120(224-60)230-100-52(21-151)217-115(68(84(100)186)140-37(6)162)210-27-58-80(182)92(194)112(236-118-71(143-40(9)165)87(189)102(54(23-153)220-118)232-122-95(197)91(193)79(181)62(226-122)31-214-133(129(206)207)13-44(169)65(137-34(3)159)108(240-133)75(177)48(173)17-147)126(227-58)235-110-82(184)59(223-123(97(110)199)233-103-55(24-154)218-116(69(86(103)188)141-38(7)163)228-99-51(20-150)215-114(201)67(83(99)185)139-36(5)161)28-211-125-113(237-119-72(144-41(10)166)88(190)104(56(25-155)221-119)234-124-98(200)111(81(183)50(19-149)216-124)242-134(130(208)209)14-45(170)66(138-35(4)160)109(241-134)76(178)49(174)18-148)96(198)105(57(26-156)222-125)229-117-70(142-39(8)164)85(187)101(53(22-152)219-117)231-121-94(196)90(192)78(180)61(225-121)30-213-132(128(204)205)12-43(168)64(136-33(2)158)107(239-132)74(176)47(172)16-146/h42-126,145-156,167-201H,11-31H2,1-10H3,(H,135,157)(H,136,158)(H,137,159)(H,138,160)(H,139,161)(H,140,162)(H,141,163)(H,142,164)(H,143,165)(H,144,166)(H,202,203)(H,204,205)(H,206,207)(H,208,209)/t42-,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+,87+,88+,89-,90-,91-,92-,93+,94+,95+,96-,97-,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110-,111-,112-,113-,114?,115+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126+,131+,132+,133+,134-/m0/s1 Image of MNXM1112906
SMILES (mnx)[CH3:1][C:32](=[N:135][C@@H:63]1[C@@H:42]([OH:167])[CH2:11][C@@:131]([C:127](=[O:202])[OH:203])([O:212][CH2:29][C@@H:60]2[C@H:77]([OH:179])[C@H:89]([OH:191])[C@@H:93]([OH:195])[C@H:120]([O:230][C@@H:100]3[C@@H:52]([CH2:21][OH:151])[O:217][C@@H:115]([O:210][CH2:27][C@@H:58]4[C@@H:80]([OH:182])[C@H:92]([OH:194])[C@H:112]([O:236][C@H:118]5[C@H:71]([N:143]=[C:40]([CH3:9])[OH:165])[C@@H:87]([OH:189])[C@H:102]([O:232][C@H:122]6[C@H:95]([OH:197])[C@@H:91]([OH:193])[C@@H:79]([OH:181])[C@@H:62]([CH2:31][O:214][C@:133]7([C:129](=[O:206])[OH:207])[CH2:13][C@H:44]([OH:169])[C@@H:65]([N:137]=[C:34]([CH3:3])[OH:159])[C@H:108]([C@@H:75]([C@@H:48]([CH2:17][OH:147])[OH:173])[OH:177])[O:240]7)[O:226]6)[C@@H:54]([CH2:23][OH:153])[O:220]5)[C@@H:126]([O:235][C@H:110]5[C@H:82]([OH:184])[C@@H:59]([CH2:28][O:211][C@@H:125]6[C@@H:113]([O:237][C@H:119]7[C@H:72]([N:144]=[C:41]([CH3:10])[OH:166])[C@@H:88]([OH:190])[C@H:104]([O:234][C@H:124]8[C@H:98]([OH:200])[C@@H:111]([O:242][C@:134]9([C:130](=[O:208])[OH:209])[CH2:14][C@H:45]([OH:170])[C@@H:66]([N:138]=[C:35]([CH3:4])[OH:160])[C@H:109]([C@@H:76]([C@@H:49]([CH2:18][OH:148])[OH:174])[OH:178])[O:241]9)[C@@H:81]([OH:183])[C@@H:50]([CH2:19][OH:149])[O:216]8)[C@@H:56]([CH2:25][OH:155])[O:221]7)[C@@H:96]([OH:198])[C@H:105]([O:229][C@H:117]7[C@H:70]([N:142]=[C:39]([CH3:8])[OH:164])[C@@H:85]([OH:187])[C@H:101]([O:231][C@H:121]8[C@H:94]([OH:196])[C@@H:90]([OH:192])[C@@H:78]([OH:180])[C@@H:61]([CH2:30][O:213][C@:132]9([C:128](=[O:204])[OH:205])[CH2:12][C@H:43]([OH:168])[C@@H:64]([N:136]=[C:33]([CH3:2])[OH:158])[C@H:107]([C@@H:74]([C@@H:47]([CH2:16][OH:146])[OH:172])[OH:176])[O:239]9)[O:225]8)[C@@H:53]([CH2:22][OH:152])[O:219]7)[C@@H:57]([CH2:26][OH:156])[O:222]6)[O:223][C@@H:123]([O:233][C@@H:103]6[C@@H:55]([CH2:24][OH:154])[O:218][C@@H:116]([O:228][C@@H:99]7[C@@H:51]([CH2:20][OH:150])[O:215][CH:114]([OH:201])[C@H:67]([N:139]=[C:36]([CH3:5])[OH:161])[C@H:83]7[OH:185])[C@H:69]([N:141]=[C:38]([CH3:7])[OH:163])[C@H:86]6[OH:188])[C@H:97]5[OH:199])[O:227]4)[C@H:68]([N:140]=[C:37]([CH3:6])[OH:162])[C@H:84]3[OH:186])[O:224]2)[O:238][C@H:106]1[C@@H:73]([C@@H:46]([CH2:15][OH:145])[OH:171])[OH:175])[OH:157]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:146932
chebi:146932
NHFRVAXIRAUOMH-HKIMPYLRSA-N 		CID 91845963
5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->6)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->6)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->6)]-alpha-D-manno-hexopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->6)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)]-alpha-D-manno-hexopyranosyl-(1->6)]-beta-D-manno-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-D-gluco-hexopyranose
NeuAc(a2-6)Gal(b1-4)GlcNAc(b1-2)[NeuAc(a2-6)Gal(b1-4)GlcNAc(b1-6)]Man(a1-3)[NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-2)[NeuAc(a2-6)Gal(b1-4)GlcNAc(b1-4)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc
WURCS=2.0/6,17,16/[a2122h-1x_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-2-5-6-2-5-6-4-2-5-6-2-5-6/a4-b1_b4-c1_c3-d1_c6-k1_d2-e1_d6-h1_e4-f1_f6-g2_h4-i1_i6-j2_k2-l1_k4-o1_l4-m1_m3-n2_o4-p1_p6-q2