| Properties | Image |
|---|
| MNX_ID | MNXM1371092 |
 |
| reference | metacycM:CPD-687 |
| formula | C45H54N4O14 |
| global charge | -6 |
| mol weight | 874.941 |
| InChIKey | ALLJLLMNGBKZLT-BRPYDKQXSA-H |
| InChI | InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,48H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-6/b28-18-,38-21-,39-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1 |
| SMILES | C/C1=C2/[NH2+][C@H]([C@H](CC(=O)[O-])[C@@]2(C)CCC(=O)[O-])[C@]2(C)N=C(/C(C)=C3\N=C(/C=C4\N=C1[C@@H](CCC(=O)[O-])C4(C)C)[C@@H](CCC(=O)[O-])[C@]3(C)CC(=O)[O-])[C@@H](CCC(=O)[O-])[C@]2(C)CC(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,48H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b28-18-,38-21-,39-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1 |
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| SMILES (mnx) | [CH3:1]/[C:21]1=[C:38]2\[C@:42]([CH3:5])([CH2:16][CH2:15][C:32](=[O:56])[OH:57])[C@@H:26]([CH2:17][C:33](=[O:58])[OH:59])[C@H:40]([C@@:45]3([CH3:8])[C@@:44]([CH3:7])([CH2:20][C:35](=[O:62])[OH:63])[C@H:25]([CH2:11][CH2:14][C:31](=[O:54])[OH:55])[C:37](=[N:49]3)/[C:22]([CH3:2])=[C:39]3[C@@:43]([CH3:6])([CH2:19][C:34](=[O:60])[OH:61])[C@H:23]([CH2:9][CH2:12][C:29](=[O:50])[OH:51])[C:27](=[N:46]/3)\[CH:18]=[C:28]3\[C:41]([CH3:3])([CH3:4])[C@H:24]([CH2:10][CH2:13][C:30](=[O:52])[OH:53])[C:36]1=[N:47]3)[NH:48]2 |
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