| Properties | Image |
|---|
| MNX_ID | MNXM151683 |
 |
| reference | metacycM:CPD0-2272 |
| formula | C68H106N12O39 |
| global charge | -4 |
| mol weight | 1715.641 |
| InChIKey | LCEXDECLMDTYFT-ZEVGAKEDSA-J |
| InChI | InChI=1S/C68H110N12O39/c1-23(55(94)79-35(63(106)107)15-17-41(89)77-33(61(102)103)13-9-11-31(69)59(98)99)71-57(96)25(3)111-53-45(75-29(7)87)65(110)113-39(21-83)51(53)118-67-44(74-28(6)86)49(93)50(38(20-82)115-67)117-68-46(76-30(8)88)54(52(40(22-84)116-68)119-66-43(73-27(5)85)48(92)47(91)37(19-81)114-66)112-26(4)58(97)72-24(2)56(95)80-36(64(108)109)16-18-42(90)78-34(62(104)105)14-10-12-32(70)60(100)101/h23-26,31-40,43-54,65-68,81-84,91-93,110H,9-22,69-70H2,1-8H3,(H,71,96)(H,72,97)(H,73,85)(H,74,86)(H,75,87)(H,76,88)(H,77,89)(H,78,90)(H,79,94)(H,80,95)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-4/t23-,24-,25+,26+,31+,32+,33-,34-,35+,36+,37+,38+,39+,40+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,65-,66-,67-,68?/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)[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/C68H110N12O39/c1-23(55(94)79-35(63(106)107)15-17-41(89)77-33(61(102)103)13-9-11-31(69)59(98)99)71-57(96)25(3)111-53-45(75-29(7)87)65(110)113-39(21-83)51(53)118-67-44(74-28(6)86)49(93)50(38(20-82)115-67)117-68-46(76-30(8)88)54(52(40(22-84)116-68)119-66-43(73-27(5)85)48(92)47(91)37(19-81)114-66)112-26(4)58(97)72-24(2)56(95)80-36(64(108)109)16-18-42(90)78-34(62(104)105)14-10-12-32(70)60(100)101/h23-26,31-40,43-54,65-68,81-84,91-93,110H,9-22,69-70H2,1-8H3,(H,71,96)(H,72,97)(H,73,85)(H,74,86)(H,75,87)(H,76,88)(H,77,89)(H,78,90)(H,79,94)(H,80,95)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/t23-,24-,25+,26+,31+,32+,33-,34-,35+,36+,37+,38+,39+,40+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,65-,66-,67-,68?/m0/s1 |
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| SMILES (mnx) | [CH3:1][C@@H:23]([C:55](=[N:79][C@H:35]([CH2:15][CH2:17][C:41](=[N:77][C@@H:33]([CH2:13][CH2:9][CH2:11][C@H:31]([C:59](=[O:98])[OH:99])[NH2:69])[C:61](=[O:102])[OH:103])[OH:89])[C:63](=[O:106])[OH:107])[OH:94])[N:71]=[C:57]([C@@H:25]([CH3:3])[O:111][C@@H:53]1[C@@H:45]([N:75]=[C:29]([CH3:7])[OH:87])[C@@H:65]([OH:110])[O:113][C@H:39]([CH2:21][OH:83])[C@H:51]1[O:118][C@H:67]1[C@H:44]([N:74]=[C:28]([CH3:6])[OH:86])[C@@H:49]([OH:93])[C@H:50]([O:117][CH:68]2[C@H:46]([N:76]=[C:30]([CH3:8])[OH:88])[C@@H:54]([O:112][C@H:26]([CH3:4])[C:58](=[N:72][C@@H:24]([CH3:2])[C:56](=[N:80][C@H:36]([CH2:16][CH2:18][C:42](=[N:78][C@@H:34]([CH2:14][CH2:10][CH2:12][C@H:32]([C:60](=[O:100])[OH:101])[NH2:70])[C:62](=[O:104])[OH:105])[OH:90])[C:64](=[O:108])[OH:109])[OH:95])[OH:97])[C@H:52]([O:119][C@H:66]3[C@H:43]([N:73]=[C:27]([CH3:5])[OH:85])[C@@H:48]([OH:92])[C@H:47]([OH:91])[C@@H:37]([CH2:19][OH:81])[O:114]3)[C@@H:40]([CH2:22][OH:84])[O:116]2)[C@@H:38]([CH2:20][OH:82])[O:115]1)[OH:96] |
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