| Properties | Image |
|---|
| MNX_ID | MNXM741017 |
 |
| reference | metacycM:CPD0-2269 |
| formula | C74H116N14O41 |
| global charge | -4 |
| mol weight | 1857.799 |
| InChIKey | ISMLKUXHUYSTPY-SQRJUPOGSA-J |
| InChI | InChI=1S/C74H120N14O41/c1-25(59(102)87-39(69(116)117)17-19-45(97)85-37(15-11-13-35(75)67(112)113)63(106)79-27(3)65(108)109)77-61(104)29(5)121-57-49(83-33(9)95)71(120)123-43(23-91)55(57)128-73-48(82-32(8)94)53(101)54(42(22-90)125-73)127-74-50(84-34(10)96)58(56(44(24-92)126-74)129-72-47(81-31(7)93)52(100)51(99)41(21-89)124-72)122-30(6)62(105)78-26(2)60(103)88-40(70(118)119)18-20-46(98)86-38(16-12-14-36(76)68(114)115)64(107)80-28(4)66(110)111/h25-30,35-44,47-58,71-74,89-92,99-101,120H,11-24,75-76H2,1-10H3,(H,77,104)(H,78,105)(H,79,106)(H,80,107)(H,81,93)(H,82,94)(H,83,95)(H,84,96)(H,85,97)(H,86,98)(H,87,102)(H,88,103)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)/p-4/t25-,26-,27+,28+,29+,30+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,71-,72-,73-,74?/m0/s1 |
| SMILES | CC(=O)N[C@@H]1[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C74H120N14O41/c1-25(59(102)87-39(69(116)117)17-19-45(97)85-37(15-11-13-35(75)67(112)113)63(106)79-27(3)65(108)109)77-61(104)29(5)121-57-49(83-33(9)95)71(120)123-43(23-91)55(57)128-73-48(82-32(8)94)53(101)54(42(22-90)125-73)127-74-50(84-34(10)96)58(56(44(24-92)126-74)129-72-47(81-31(7)93)52(100)51(99)41(21-89)124-72)122-30(6)62(105)78-26(2)60(103)88-40(70(118)119)18-20-46(98)86-38(16-12-14-36(76)68(114)115)64(107)80-28(4)66(110)111/h25-30,35-44,47-58,71-74,89-92,99-101,120H,11-24,75-76H2,1-10H3,(H,77,104)(H,78,105)(H,79,106)(H,80,107)(H,81,93)(H,82,94)(H,83,95)(H,84,96)(H,85,97)(H,86,98)(H,87,102)(H,88,103)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)/t25-,26-,27+,28+,29+,30+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,71-,72-,73-,74?/m0/s1 |
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| SMILES (mnx) | [CH3:1][C@@H:25]([C:59](=[N:87][C@H:39]([CH2:17][CH2:19][C:45](=[N:85][C@@H:37]([CH2:15][CH2:11][CH2:13][C@H:35]([C:67](=[O:112])[OH:113])[NH2:75])[C:63](=[N:79][C@H:27]([CH3:3])[C:65](=[O:108])[OH:109])[OH:106])[OH:97])[C:69](=[O:116])[OH:117])[OH:102])[N:77]=[C:61]([C@@H:29]([CH3:5])[O:121][C@@H:57]1[C@@H:49]([N:83]=[C:33]([CH3:9])[OH:95])[C@@H:71]([OH:120])[O:123][C@H:43]([CH2:23][OH:91])[C@H:55]1[O:128][C@H:73]1[C@H:48]([N:82]=[C:32]([CH3:8])[OH:94])[C@@H:53]([OH:101])[C@H:54]([O:127][CH:74]2[C@H:50]([N:84]=[C:34]([CH3:10])[OH:96])[C@@H:58]([O:122][C@H:30]([CH3:6])[C:62](=[N:78][C@@H:26]([CH3:2])[C:60](=[N:88][C@H:40]([CH2:18][CH2:20][C:46](=[N:86][C@@H:38]([CH2:16][CH2:12][CH2:14][C@H:36]([C:68](=[O:114])[OH:115])[NH2:76])[C:64](=[N:80][C@H:28]([CH3:4])[C:66](=[O:110])[OH:111])[OH:107])[OH:98])[C:70](=[O:118])[OH:119])[OH:103])[OH:105])[C@H:56]([O:129][C@H:72]3[C@H:47]([N:81]=[C:31]([CH3:7])[OH:93])[C@@H:52]([OH:100])[C@H:51]([OH:99])[C@@H:41]([CH2:21][OH:89])[O:124]3)[C@@H:44]([CH2:24][OH:92])[O:126]2)[C@@H:42]([CH2:22][OH:90])[O:125]1)[OH:104] |
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