| Properties | Image |
|---|
| MNX_ID | MNXM741012 |
 |
| reference | metacycM:CPD0-2283 |
| formula | C80H126N16O43 |
| global charge | -4 |
| mol weight | 1999.957 |
| InChIKey | BZRDVFURLNBERY-PBUZTUFVSA-J |
| InChI | InChI=1S/C80H130N16O43/c1-27(63(110)87-31(5)71(118)119)85-69(116)41(17-13-15-39(81)73(122)123)93-49(105)21-19-43(75(126)127)95-65(112)29(3)83-67(114)33(7)131-61-53(91-37(11)103)77(130)133-47(25-99)59(61)138-79-52(90-36(10)102)57(109)58(46(24-98)135-79)137-80-54(92-38(12)104)62(60(48(26-100)136-80)139-78-51(89-35(9)101)56(108)55(107)45(23-97)134-78)132-34(8)68(115)84-30(4)66(113)96-44(76(128)129)20-22-50(106)94-42(18-14-16-40(82)74(124)125)70(117)86-28(2)64(111)88-32(6)72(120)121/h27-34,39-48,51-62,77-80,97-100,107-109,130H,13-26,81-82H2,1-12H3,(H,83,114)(H,84,115)(H,85,116)(H,86,117)(H,87,110)(H,88,111)(H,89,101)(H,90,102)(H,91,103)(H,92,104)(H,93,105)(H,94,106)(H,95,112)(H,96,113)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)/p-4/t27-,28-,29+,30+,31-,32-,33-,34-,39-,40-,41+,42+,43-,44-,45-,46-,47-,48-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,77+,78+,79+,80?/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)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/C80H130N16O43/c1-27(63(110)87-31(5)71(118)119)85-69(116)41(17-13-15-39(81)73(122)123)93-49(105)21-19-43(75(126)127)95-65(112)29(3)83-67(114)33(7)131-61-53(91-37(11)103)77(130)133-47(25-99)59(61)138-79-52(90-36(10)102)57(109)58(46(24-98)135-79)137-80-54(92-38(12)104)62(60(48(26-100)136-80)139-78-51(89-35(9)101)56(108)55(107)45(23-97)134-78)132-34(8)68(115)84-30(4)66(113)96-44(76(128)129)20-22-50(106)94-42(18-14-16-40(82)74(124)125)70(117)86-28(2)64(111)88-32(6)72(120)121/h27-34,39-48,51-62,77-80,97-100,107-109,130H,13-26,81-82H2,1-12H3,(H,83,114)(H,84,115)(H,85,116)(H,86,117)(H,87,110)(H,88,111)(H,89,101)(H,90,102)(H,91,103)(H,92,104)(H,93,105)(H,94,106)(H,95,112)(H,96,113)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)/t27-,28-,29+,30+,31-,32-,33-,34-,39-,40-,41+,42+,43-,44-,45-,46-,47-,48-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,77+,78+,79+,80?/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:27]([C:63](=[N:87][C@H:31]([CH3:5])[C:71](=[O:118])[OH:119])[OH:110])[N:85]=[C:69]([C@H:41]([CH2:17][CH2:13][CH2:15][C@H:39]([C:73](=[O:122])[OH:123])[NH2:81])[N:93]=[C:49]([CH2:21][CH2:19][C@H:43]([C:75](=[O:126])[OH:127])[N:95]=[C:65]([C@H:29]([CH3:3])[N:83]=[C:67]([C@@H:33]([CH3:7])[O:131][C@@H:61]1[C@@H:53]([N:91]=[C:37]([CH3:11])[OH:103])[C@@H:77]([OH:130])[O:133][C@H:47]([CH2:25][OH:99])[C@H:59]1[O:138][C@H:79]1[C@H:52]([N:90]=[C:36]([CH3:10])[OH:102])[C@@H:57]([OH:109])[C@H:58]([O:137][CH:80]2[C@H:54]([N:92]=[C:38]([CH3:12])[OH:104])[C@@H:62]([O:132][C@H:34]([CH3:8])[C:68](=[N:84][C@@H:30]([CH3:4])[C:66](=[N:96][C@H:44]([CH2:20][CH2:22][C:50](=[N:94][C@@H:42]([CH2:18][CH2:14][CH2:16][C@H:40]([C:74](=[O:124])[OH:125])[NH2:82])[C:70](=[N:86][C@H:28]([CH3:2])[C:64](=[N:88][C@H:32]([CH3:6])[C:72](=[O:120])[OH:121])[OH:111])[OH:117])[OH:106])[C:76](=[O:128])[OH:129])[OH:113])[OH:115])[C@H:60]([O:139][C@H:78]3[C@H:51]([N:89]=[C:35]([CH3:9])[OH:101])[C@@H:56]([OH:108])[C@H:55]([OH:107])[C@@H:45]([CH2:23][OH:97])[O:134]3)[C@@H:48]([CH2:26][OH:100])[O:136]2)[C@@H:46]([CH2:24][OH:98])[O:135]1)[OH:114])[OH:112])[OH:105])[OH:116] |
|