| Properties | Image |
|---|
| MNX_ID | MNXM738656 |
 |
| reference | metacycM:CPD0-2245 |
| formula | C77H121N15O42 |
| global charge | -4 |
| mol weight | 1928.878 |
| InChIKey | GLPZZXUUUDQACI-DUDIVHCKSA-J |
| InChI | InChI=1S/C77H125N15O42/c1-26(61(106)83-29(4)68(113)114)82-66(111)39(16-12-14-37(78)70(117)118)89-47(101)20-18-41(72(121)122)91-62(107)27(2)80-64(109)31(6)126-59-51(87-35(10)99)74(125)128-45(24-95)57(59)133-76-50(86-34(9)98)55(105)56(44(23-94)130-76)132-77-52(88-36(11)100)60(58(46(25-96)131-77)134-75-49(85-33(8)97)54(104)53(103)43(22-93)129-75)127-32(7)65(110)81-28(3)63(108)92-42(73(123)124)19-21-48(102)90-40(17-13-15-38(79)71(119)120)67(112)84-30(5)69(115)116/h26-32,37-46,49-60,74-77,93-96,103-105,125H,12-25,78-79H2,1-11H3,(H,80,109)(H,81,110)(H,82,111)(H,83,106)(H,84,112)(H,85,97)(H,86,98)(H,87,99)(H,88,100)(H,89,101)(H,90,102)(H,91,107)(H,92,108)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-4/t26-,27+,28+,29-,30-,31-,32-,37-,38-,39+,40+,41-,42-,43-,44-,45-,46-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,74+,75+,76+,77?/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)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/C77H125N15O42/c1-26(61(106)83-29(4)68(113)114)82-66(111)39(16-12-14-37(78)70(117)118)89-47(101)20-18-41(72(121)122)91-62(107)27(2)80-64(109)31(6)126-59-51(87-35(10)99)74(125)128-45(24-95)57(59)133-76-50(86-34(9)98)55(105)56(44(23-94)130-76)132-77-52(88-36(11)100)60(58(46(25-96)131-77)134-75-49(85-33(8)97)54(104)53(103)43(22-93)129-75)127-32(7)65(110)81-28(3)63(108)92-42(73(123)124)19-21-48(102)90-40(17-13-15-38(79)71(119)120)67(112)84-30(5)69(115)116/h26-32,37-46,49-60,74-77,93-96,103-105,125H,12-25,78-79H2,1-11H3,(H,80,109)(H,81,110)(H,82,111)(H,83,106)(H,84,112)(H,85,97)(H,86,98)(H,87,99)(H,88,100)(H,89,101)(H,90,102)(H,91,107)(H,92,108)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/t26-,27+,28+,29-,30-,31-,32-,37-,38-,39+,40+,41-,42-,43-,44-,45-,46-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,74+,75+,76+,77?/m1/s1 |
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| SMILES (mnx) | [CH3:1][C@H:26]([C:61](=[N:83][C@H:29]([CH3:4])[C:68](=[O:113])[OH:114])[OH:106])[N:82]=[C:66]([C@H:39]([CH2:16][CH2:12][CH2:14][C@H:37]([C:70](=[O:117])[OH:118])[NH2:78])[N:89]=[C:47]([CH2:20][CH2:18][C@H:41]([C:72](=[O:121])[OH:122])[N:91]=[C:62]([C@H:27]([CH3:2])[N:80]=[C:64]([C@@H:31]([CH3:6])[O:126][C@@H:59]1[C@@H:51]([N:87]=[C:35]([CH3:10])[OH:99])[C@@H:74]([OH:125])[O:128][C@H:45]([CH2:24][OH:95])[C@H:57]1[O:133][C@H:76]1[C@H:50]([N:86]=[C:34]([CH3:9])[OH:98])[C@@H:55]([OH:105])[C@H:56]([O:132][CH:77]2[C@H:52]([N:88]=[C:36]([CH3:11])[OH:100])[C@@H:60]([O:127][C@H:32]([CH3:7])[C:65](=[N:81][C@@H:28]([CH3:3])[C:63](=[N:92][C@H:42]([CH2:19][CH2:21][C:48](=[N:90][C@@H:40]([CH2:17][CH2:13][CH2:15][C@H:38]([C:71](=[O:119])[OH:120])[NH2:79])[C:67](=[N:84][C@H:30]([CH3:5])[C:69](=[O:115])[OH:116])[OH:112])[OH:102])[C:73](=[O:123])[OH:124])[OH:108])[OH:110])[C@H:58]([O:134][C@H:75]3[C@H:49]([N:85]=[C:33]([CH3:8])[OH:97])[C@@H:54]([OH:104])[C@H:53]([OH:103])[C@@H:43]([CH2:22][OH:93])[O:129]3)[C@@H:46]([CH2:25][OH:96])[O:131]2)[C@@H:44]([CH2:23][OH:94])[O:130]1)[OH:109])[OH:107])[OH:101])[OH:111] |
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