| Properties | Image |
|---|
| MNX_ID | MNXM32740 |
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| reference | metacycM:1-CARBOXYCYCLOHEXANOYL-COA |
| formula | C29H41N7O19P3S |
| global charge | -5 |
| mol weight | 916.666 |
| InChIKey | UJHYDTBZLMASAV-AZKLLKNGSA-I |
| InChI | InChI=1S/C29H46N7O19P3S/c1-29(2,22(39)25(40)32-8-7-18(37)31-9-10-59-28(43)16-5-3-15(4-6-16)27(41)42)12-52-58(49,50)55-57(47,48)51-11-17-21(54-56(44,45)46)20(38)26(53-17)36-14-35-19-23(30)33-13-34-24(19)36/h13-17,20-22,26,38-39H,3-12H2,1-2H3,(H,31,37)(H,32,40)(H,41,42)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/t15?,16?,17-,20-,21-,22+,26-/m1/s1 |
| SMILES | CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCC(C(=O)[O-])CC1 |
MNX internals
| InChI (mnx) | InChI=1/C29H46N7O19P3S/c1-29(2,22(39)25(40)32-8-7-18(37)31-9-10-59-28(43)16-5-3-15(4-6-16)27(41)42)12-52-58(49,50)55-57(47,48)51-11-17-21(54-56(44,45)46)20(38)26(53-17)36-14-35-19-23(30)33-13-34-24(19)36/h13-17,20-22,26,38-39H,3-12H2,1-2H3,(H,31,37)(H,32,40)(H,41,42)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/t15?,16?,17-,20-,21-,22+,26-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:29]([CH3:2])([CH2:12][O:52][P:58]([OH:49])(=[O:50])[O:55][P:57]([OH:47])(=[O:48])[O:51][CH2:11][C@@H:17]1[C@@H:21]([O:54][P:56]([OH:44])([OH:45])=[O:46])[C@@H:20]([OH:38])[C@H:26]([N:36]2[CH:14]=[N:35][C:19]3=[C:23]([NH2:30])[N:33]=[CH:13][N:34]=[C:24]32)[O:53]1)[C@H:22]([C:25](=[N:32][CH2:8][CH2:7][C:18](=[N:31][CH2:9][CH2:10][S:59][C:28]([CH:16]1[CH2:5][CH2:3][CH:15]([C:27](=[O:41])[OH:42])[CH2:4][CH2:6]1)=[O:43])[OH:37])[OH:40])[OH:39] |
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