| Properties | Image |
|---|
| MNX_ID | MNXM1372221 |
 |
| reference | metacycM:CPD-10474 |
| formula | C26H23N5O19S6 |
| global charge | -4 |
| mol weight | 901.888 |
| InChIKey | CJMOUMQFVQMIFM-FUEWEDNTSA-J |
| InChI | InChI=1S/C26H27N5O19S6/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48/h1-8,13-14,25-26,32H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)/p-4/b30-28+,31-29+ |
| SMILES | NC1=C(/N=N/C2=CC=C(S(=O)(=O)CCOS(=O)(=O)[O-])C=C2)C(S(=O)(=O)[O-])=CC2=C1C(O)C(/N=N/C1=CC=C(S(=O)(=O)CCOS(=O)(=O)[O-])C=C1)C(S(=O)(=O)[O-])=C2 |
MNX internals
| InChI (mnx) | InChI=1/C26H27N5O19S6/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48/h1-8,13-14,25-26,32H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)/b30-28+,31-29+/t25?,26? |
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| SMILES (mnx) | [CH:1]1=[CH:5][C:18]([S:51]([CH2:11][CH2:9][O:49][S:55]([OH:43])(=[O:44])=[O:45])(=[O:33])=[O:34])=[CH:6][CH:2]=[C:16]1/[N:28]=[N:30]/[C:24]1=[C:20]([S:53]([OH:37])(=[O:38])=[O:39])[CH:13]=[C:15]2[CH:14]=[C:21]([S:54]([OH:40])(=[O:41])=[O:42])[CH:25](/[N:31]=[N:29]/[C:17]3=[CH:4][CH:8]=[C:19]([S:52]([CH2:12][CH2:10][O:50][S:56]([OH:46])(=[O:47])=[O:48])(=[O:35])=[O:36])[CH:7]=[CH:3]3)[CH:26]([OH:32])[C:22]2=[C:23]1[NH2:27] |
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