| Properties | Image |
|---|
| MNX_ID | MNXM738662 |
 |
| reference | metacycM:CPD0-2287 |
| formula | C74H116N14O41 |
| global charge | -4 |
| mol weight | 1857.799 |
| InChIKey | QVYBGCQDIDCESG-HLCLQDGSSA-J |
| InChI | InChI=1S/C74H120N14O41/c1-25(59(102)80-28(4)65(108)109)79-64(107)37(15-11-13-35(75)66(110)111)85-45(97)19-17-39(69(116)117)87-60(103)26(2)77-62(105)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)63(106)78-27(3)61(104)88-40(70(118)119)18-20-46(98)86-38(68(114)115)16-12-14-36(76)67(112)113/h25-30,35-44,47-58,71-74,89-92,99-101,120H,11-24,75-76H2,1-10H3,(H,77,105)(H,78,106)(H,79,107)(H,80,102)(H,81,93)(H,82,94)(H,83,95)(H,84,96)(H,85,97)(H,86,98)(H,87,103)(H,88,104)(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?/m1/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)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)[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)80-28(4)65(108)109)79-64(107)37(15-11-13-35(75)66(110)111)85-45(97)19-17-39(69(116)117)87-60(103)26(2)77-62(105)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)63(106)78-27(3)61(104)88-40(70(118)119)18-20-46(98)86-38(68(114)115)16-12-14-36(76)67(112)113/h25-30,35-44,47-58,71-74,89-92,99-101,120H,11-24,75-76H2,1-10H3,(H,77,105)(H,78,106)(H,79,107)(H,80,102)(H,81,93)(H,82,94)(H,83,95)(H,84,96)(H,85,97)(H,86,98)(H,87,103)(H,88,104)(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?/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:25]([C:59](=[N:80][C@H:28]([CH3:4])[C:65](=[O:108])[OH:109])[OH:102])[N:79]=[C:64]([C@H:37]([CH2:15][CH2:11][CH2:13][C@H:35]([C:66](=[O:110])[OH:111])[NH2:75])[N:85]=[C:45]([CH2:19][CH2:17][C@H:39]([C:69](=[O:116])[OH:117])[N:87]=[C:60]([C@H:26]([CH3:2])[N:77]=[C:62]([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:63](=[N:78][C@@H:27]([CH3:3])[C:61](=[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:67](=[O:112])[OH:113])[NH2:76])[C:68](=[O:114])[OH:115])[OH:98])[C:70](=[O:118])[OH:119])[OH:104])[OH:106])[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:105])[OH:103])[OH:97])[OH:107] |
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