| Properties | Image |
|---|
| MNX_ID | MNXM17160 |
 |
| reference | metacycM:CPD-17775 |
| formula | C34H52N7O15 |
| global charge | 1 |
| mol weight | 798.824 |
| InChIKey | BLKJKIJFNJAQIZ-UMDMRRTDSA-O |
| InChI | InChI=1S/C34H51N7O15/c1-12-10-41-24(25(12)47)32(54)39-30(52)20(46)9-18(35)28(50)36-21(13(2)42)33(55)40-11-17(45)8-19(40)29(51)38-23(31(53)37-22(14(3)43)34(41)56)27(49)26(48)15-4-6-16(44)7-5-15/h4-7,12-14,17-27,30,42-49,52H,8-11,35H2,1-3H3,(H,36,50)(H,37,53)(H,38,51)(H,39,54)/p+1/t12-,13+,14+,17+,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,30+/m0/s1 |
| SMILES | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@H](O)[C@@H](O)C2=CC=C(O)C=C2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([NH3+])C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C1=O |
MNX internals
| InChI (mnx) | InChI=1/C34H51N7O15/c1-12-10-41-24(25(12)47)32(54)39-30(52)20(46)9-18(35)28(50)36-21(13(2)42)33(55)40-11-17(45)8-19(40)29(51)38-23(31(53)37-22(14(3)43)34(41)56)27(49)26(48)15-4-6-16(44)7-5-15/h4-7,12-14,17-27,30,42-49,52H,8-11,35H2,1-3H3,(H,36,50)(H,37,53)(H,38,51)(H,39,54)/t12-,13+,14+,17+,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,30+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:12]1[CH2:10][N:41]2[C@@H:24]([C@H:25]1[OH:47])[C:32]([OH:54])=[N:39][C@H:30]([OH:52])[C@H:20]([OH:46])[CH2:9][C@H:18]([NH2:35])[C:28]([OH:50])=[N:36][C@@H:21]([C@@H:13]([CH3:2])[OH:42])[C:33](=[O:55])[N:40]1[CH2:11][C@H:17]([OH:45])[CH2:8][C@H:19]1[C:29]([OH:51])=[N:38][C@@H:23]([C@@H:27]([C@H:26]([C:15]1=[CH:5][CH:7]=[C:16]([OH:44])[CH:6]=[CH:4]1)[OH:48])[OH:49])[C:31]([OH:53])=[N:37][C@@H:22]([C@@H:14]([CH3:3])[OH:43])[C:34]2=[O:56] |
|