colanic acid (E. coli K-12)

Properties Image MNX_ID MNXM1134058 reference metacycM:CPD-21504 formula C129H186O100*2 global charge -6 mol weight   InChIKey   InChI   SMILES [*]O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@H]3O[C@@H](C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O[C@H]6O[C@@H](C)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@@H](C)[C@@H](O[C@H]9O[C@@H](C)[C@@H](O[*])[C@@H](O[C@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@@H]%11O[C@H](C(=O)[O-])[C@@H](O[C@H]%12O[C@@H]%13CO[C@@](C)(C(=O)[O-])O[C@@H]%13[C@H](O)[C@H]%12O)[C@H](O)[C@H]%11O)[C@H]%10OC(C)=O)[C@@H]9O)[C@@H](OC(C)=O)[C@@H]8O)[C@H]7O)[C@@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](C(=O)[O-])[C@@H](O[C@H]9O[C@@H]%10CO[C@@](C)(C(=O)[O-])O[C@@H]%10[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H]7OC(C)=O)[C@@H]6O)[C@@H](OC(C)=O)[C@@H]5O)[C@H]4O)[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O[C@H]6O[C@@H]7CO[C@@](C)(C(=O)[O-])O[C@@H]7[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H]4OC(C)=O)[C@@H]3O)[C@@H](OC(C)=O)[C@@H]2O)[C@H]1O MNX internals InChI (mnx) InChI=1/C131H198O100/c1-27-75(183-16)93(223-123-102(197-36(10)141)87(51(147)42(21-135)203-123)217-112-63(159)57(153)90(99(226-112)105(171)172)220-109-60(156)54(150)81-45(206-109)24-185-129(13,229-81)126(177)178)69(165)115(188-27)209-76-28(2)192-119(71(167)95(76)195-34(8)139)215-85-49(145)40(19-133)201-121(67(85)163)213-80-32(6)190-117(74(170)98(80)225-125-104(199-38(12)143)89(53(149)44(23-137)205-125)219-114-65(161)59(155)92(101(228-114)107(175)176)222-111-62(158)56(152)83-47(208-111)26-187-131(15,231-83)128(181)182)211-78-30(4)193-120(72(168)96(78)196-35(9)140)216-86-50(146)41(20-134)202-122(68(86)164)212-79-31(5)189-116(210-77-29(3)191-118(70(166)94(77)194-33(7)138)214-84-48(144)39(18-132)200-108(184-17)66(84)162)73(169)97(79)224-124-103(198-37(11)142)88(52(148)43(22-136)204-124)218-113-64(160)58(154)91(100(227-113)106(173)174)221-110-61(157)55(151)82-46(207-110)25-186-130(14,230-82)127(179)180/h27-32,39-104,108-125,132-137,144-170H,18-26H2,1-17H3,(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,181,182)/t27-,28-,29-,30-,31-,32-,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-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102+,103+,104+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118-,119-,120-,121-,122-,123+,124+,125+,129+,130+,131+/m0/s1/i16+1,17+1 SMILES (mnx) [CH3:1][C@H:27]1[C@@H:75]([O:183][13CH3:16])[C@@H:93]([O:223][C@@H:123]2[C@H:102]([O:197][C:36]([CH3:10])=[O:141])[C@@H:87]([O:217][C@H:112]3[C@H:63]([OH:159])[C@@H:57]([OH:153])[C@H:90]([O:220][C@@H:109]4[C@H:60]([OH:156])[C@@H:54]([OH:150])[C@@H:81]5[C@@H:45]([CH2:24][O:185][C@@:129]([CH3:13])([C:126](=[O:177])[OH:178])[O:229]5)[O:206]4)[C@@H:99]([C:105](=[O:171])[OH:172])[O:226]3)[C@@H:51]([OH:147])[C@@H:42]([CH2:21][OH:135])[O:203]2)[C@H:69]([OH:165])[C@@H:115]([O:209][C@@H:76]2[C@H:28]([CH3:2])[O:192][C@@H:119]([O:215][C@H:85]3[C@H:49]([OH:145])[C@@H:40]([CH2:19][OH:133])[O:201][C@@H:121]([O:213][C@@H:80]4[C@H:32]([CH3:6])[O:190][C@H:117]([O:211][C@@H:78]5[C@H:30]([CH3:4])[O:193][C@@H:120]([O:216][C@H:86]6[C@H:50]([OH:146])[C@@H:41]([CH2:20][OH:134])[O:202][C@@H:122]([O:212][C@@H:79]7[C@H:31]([CH3:5])[O:189][C@H:116]([O:210][C@@H:77]8[C@H:29]([CH3:3])[O:191][C@@H:118]([O:214][C@H:84]9[C@H:48]([OH:144])[C@@H:39]([CH2:18][OH:132])[O:200][C@@H:108]([O:184][13CH3:17])[C@@H:66]9[OH:162])[C@@H:70]([OH:166])[C@@H:94]8[O:194][C:33]([CH3:7])=[O:138])[C@@H:73]([OH:169])[C@@H:97]7[O:224][C@@H:124]7[C@H:103]([O:198][C:37]([CH3:11])=[O:142])[C@@H:88]([O:218][C@H:113]8[C@H:64]([OH:160])[C@@H:58]([OH:154])[C@H:91]([O:221][C@@H:110]9[C@H:61]([OH:157])[C@@H:55]([OH:151])[C@@H:82]%10[C@@H:46]([CH2:25][O:186][C@@:130]([CH3:14])([C:127](=[O:179])[OH:180])[O:230]%10)[O:207]9)[C@@H:100]([C:106](=[O:173])[OH:174])[O:227]8)[C@@H:52]([OH:148])[C@@H:43]([CH2:22][OH:136])[O:204]7)[C@@H:68]6[OH:164])[C@@H:72]([OH:168])[C@@H:96]5[O:196][C:35]([CH3:9])=[O:140])[C@@H:74]([OH:170])[C@@H:98]4[O:225][C@@H:125]4[C@H:104]([O:199][C:38]([CH3:12])=[O:143])[C@@H:89]([O:219][C@H:114]5[C@H:65]([OH:161])[C@@H:59]([OH:155])[C@H:92]([O:222][C@@H:111]6[C@H:62]([OH:158])[C@@H:56]([OH:152])[C@@H:83]7[C@@H:47]([CH2:26][O:187][C@@:131]([CH3:15])([C:128](=[O:181])[OH:182])[O:231]7)[O:208]6)[C@@H:101]([C:107](=[O:175])[OH:176])[O:228]5)[C@@H:53]([OH:149])[C@@H:44]([CH2:23][OH:137])[O:205]4)[C@@H:67]3[OH:163])[C@@H:71]([OH:167])[C@@H:95]2[O:195][C:34]([CH3:8])=[O:139])[O:188]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0