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alpha-D-GlcN-(1->2)-alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-[alpha-D-Gal-(1->6)]-alpha-D-Glc-(1->3)-[L-alpha-D-Hep-(1->7)]-L-alpha-D-Hep4P-(1->3)-L-alpha-D-Hep4P-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-Glc1P

PropertiesImage
MNX_IDMNXM102519 Image of MNXM102519
referencechebi:71686
formulaC79H139N3O77P4
global charge0
mol weight2486.821
InChIKeyKRAYNKOZZZVESW-GVMMJKNPSA-N
InChIInChI=1S/C79H139N3O77P4/c80-29-39(104)33(98)22(7-87)137-67(29)151-62-44(109)35(100)25(10-90)140-75(62)152-63-45(110)36(101)24(9-89)139-74(63)148-59-38(103)27(13-135-69-47(112)42(107)34(99)23(8-88)138-69)142-71(49(59)114)149-61-51(116)73(146-55(65(61)158-162(127,128)129)20(96)11-133-70-48(113)43(108)46(111)52(144-70)16(92)3-83)150-60-50(115)72(145-54(18(94)5-85)64(60)157-161(124,125)126)147-58-21(153-79(77(119)120)1-15(91)32(97)53(154-79)17(93)4-84)2-78(76(117)118,155-56(58)19(95)6-86)136-14-28-57(156-160(121,122)123)41(106)31(82)66(143-28)134-12-26-37(102)40(105)30(81)68(141-26)159-163(130,131)132/h15-75,83-116H,1-14,80-82H2,(H,117,118)(H,119,120)(H2,121,122,123)(H2,124,125,126)(H2,127,128,129)(H2,130,131,132)/t15-,16+,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,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-,55-,56-,57-,58-,59+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71-,72-,73-,74-,75-,78-,79-/m1/s1
SMILESN[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@@H](O[C@]4(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O4)[C@@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](OP(=O)(O)O)[C@H](O[C@H]5O[C@H]([C@@H](O)CO[C@H]6O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H](OP(=O)(O)O)[C@H](O[C@H]6O[C@H](CO[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7N)[C@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]([C@H](O)CO)O3)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]2N)[C@@H](O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C79H139N3O77P4/c80-29-39(104)33(98)22(7-87)137-67(29)151-62-44(109)35(100)25(10-90)140-75(62)152-63-45(110)36(101)24(9-89)139-74(63)148-59-38(103)27(13-135-69-47(112)42(107)34(99)23(8-88)138-69)142-71(49(59)114)149-61-51(116)73(146-55(65(61)158-162(127,128)129)20(96)11-133-70-48(113)43(108)46(111)52(144-70)16(92)3-83)150-60-50(115)72(145-54(18(94)5-85)64(60)157-161(124,125)126)147-58-21(153-79(77(119)120)1-15(91)32(97)53(154-79)17(93)4-84)2-78(76(117)118,155-56(58)19(95)6-86)136-14-28-57(156-160(121,122)123)41(106)31(82)66(143-28)134-12-26-37(102)40(105)30(81)68(141-26)159-163(130,131)132/h15-75,83-116H,1-14,80-82H2,(H,117,118)(H,119,120)(H2,121,122,123)(H2,124,125,126)(H2,127,128,129)(H2,130,131,132)/t15-,16+,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,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-,55-,56-,57-,58-,59+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71-,72-,73-,74-,75-,78-,79-/m1/s1 Image of MNXM102519
SMILES (mnx)[CH2:1]1[C@@H:15]([OH:91])[C@@H:32]([OH:97])[C@@H:53]([C@@H:17]([CH2:4][OH:84])[OH:93])[O:154][C@:79]1([C:77](=[O:119])[OH:120])[O:153][C@@H:21]1[CH2:2][C@@:78]([C:76](=[O:117])[OH:118])([O:136][CH2:14][C@@H:28]2[C@@H:57]([O:156][P:160]([OH:121])([OH:122])=[O:123])[C@H:41]([OH:106])[C@@H:31]([NH2:82])[C@H:66]([O:134][CH2:12][C@@H:26]3[C@@H:37]([OH:102])[C@H:40]([OH:105])[C@@H:30]([NH2:81])[C@@H:68]([O:159][P:163]([OH:130])([OH:131])=[O:132])[O:141]3)[O:143]2)[O:155][C@H:56]([C@@H:19]([CH2:6][OH:86])[OH:95])[C@@H:58]1[O:147][C@@H:72]1[C@@H:50]([OH:115])[C@@H:60]([O:150][C@@H:73]2[C@@H:51]([OH:116])[C@@H:61]([O:149][C@@H:71]3[C@H:49]([OH:114])[C@@H:59]([O:148][C@@H:74]4[C@H:63]([O:152][C@@H:75]5[C@H:62]([O:151][C@@H:67]6[C@H:29]([NH2:80])[C@@H:39]([OH:104])[C@H:33]([OH:98])[C@@H:22]([CH2:7][OH:87])[O:137]6)[C@@H:44]([OH:109])[C@H:35]([OH:100])[C@@H:25]([CH2:10][OH:90])[O:140]5)[C@@H:45]([OH:110])[C@H:36]([OH:101])[C@@H:24]([CH2:9][OH:89])[O:139]4)[C@H:38]([OH:103])[C@@H:27]([CH2:13][O:135][C@@H:69]4[C@H:47]([OH:112])[C@@H:42]([OH:107])[C@@H:34]([OH:99])[C@@H:23]([CH2:8][OH:88])[O:138]4)[O:142]3)[C@H:65]([O:158][P:162]([OH:127])([OH:128])=[O:129])[C@@H:55]([C@H:20]([CH2:11][O:133][C@@H:70]3[C@@H:48]([OH:113])[C@@H:43]([OH:108])[C@H:46]([OH:111])[C@@H:52]([C@H:16]([CH2:3][OH:83])[OH:92])[O:144]3)[OH:96])[O:146]2)[C@H:64]([O:157][P:161]([OH:124])([OH:125])=[O:126])[C@@H:54]([C@H:18]([CH2:5][OH:85])[OH:94])[O:145]1
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:71686
chebi:71686
KRAYNKOZZZVESW-GVMMJKNPSA-N 		alpha-D-GlcN-(1->2)-alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-[alpha-D-Gal-(1->6)]-alpha-D-Glc-(1->3)-[L-alpha-D-Hep-(1->7)]-L-alpha-D-Hep4P-(1->3)-L-alpha-D-Hep4P-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-Glc1P
2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->6)]-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose
E. coli R2 dodecasaccharide-P4
alpha-D-GlcpN-(1->2)-alpha-D-Glcp-(1->2)-alpha-D-Glcp-(1->3)-[alpha-D-Galp-(1->6)]-alpha-D-Glcp-(1->3)-[L-alpha-D-Hepp-(1->7)]-L-alpha-D-Hepp4P-(1->3)-L-alpha-D-Hepp4P-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcpN4P-(1->6)-alpha-D-Glcp1P
alpha-D-glucosaminyl-(1->2)-alpha-D-glucosyl-(1->2)-alpha-D-glucosyl-(1->3)-[alpha-D-galactosyl-(1->6)]-alpha-D-glucosyl-(1->3)-[L-glycero-alpha-D-manno-heptosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->6)-4-O-phosphono-beta-D-glucosaminyl-(1->6)-1-O-phosphono-alpha-D-glucosamine