| Properties | Image |
|---|
| MNX_ID | MNXM1103381 |
 |
| reference | metacycM:CPD-12997 |
| formula | C35H39N10O15 |
| global charge | -5 |
| mol weight | 839.752 |
| InChIKey | FKRJBFJWSHKJTM-FXTUREPZSA-I |
| InChI | InChI=1S/C35H44N10O15/c36-35-42-28-27(30(52)43-35)45-15-44(14-18(45)13-37-28)17-3-1-16(2-4-17)29(51)41-22(34(59)60)7-11-25(48)39-20(32(55)56)5-9-23(46)38-19(31(53)54)6-10-24(47)40-21(33(57)58)8-12-26(49)50/h1-4,18-22H,5-15H2,(H,38,46)(H,39,48)(H,40,47)(H,41,51)(H,49,50)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H4,36,37,42,43,52)/p-5/t18-,19+,20+,21+,22+/m1/s1 |
| SMILES | NC1=NC(=O)C2=C(NC[C@@H]3CN(C4=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C4)CN23)N1 |
MNX internals
| InChI (mnx) | InChI=1/C35H44N10O15/c36-35-42-28-27(30(52)43-35)45-15-44(14-18(45)13-37-28)17-3-1-16(2-4-17)29(51)41-22(34(59)60)7-11-25(48)39-20(32(55)56)5-9-23(46)38-19(31(53)54)6-10-24(47)40-21(33(57)58)8-12-26(49)50/h1-4,18-22H,5-15H2,(H,38,46)(H,39,48)(H,40,47)(H,41,51)(H,49,50)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H4,36,37,42,43,52)/t18-,19+,20+,21+,22+/m1/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:3][C:17]([N:44]2[CH2:14][C@H:18]3[CH2:13][NH:37][C:28]4=[C:27]([C:30]([OH:52])=[N:43][C:35](=[NH:36])[NH:42]4)[N:45]3[CH2:15]2)=[CH:4][CH:2]=[C:16]1[C:29]([NH:41][C@@H:22]([CH2:7][CH2:11][C:25](=[N:39][C@@H:20]([CH2:5][CH2:9][C:23](=[N:38][C@@H:19]([CH2:6][CH2:10][C:24](=[N:40][C@@H:21]([CH2:8][CH2:12][C:26](=[O:49])[OH:50])[C:33](=[O:57])[OH:58])[OH:47])[C:31](=[O:53])[OH:54])[OH:46])[C:32](=[O:55])[OH:56])[OH:48])[C:34](=[O:59])[OH:60])=[O:51] |
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