| Properties | Image |
|---|
| MNX_ID | MNXM1132165 |
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| reference | metacycM:CPD-19832 |
| formula | C30H42N8O17P3S |
| global charge | -3 |
| mol weight | 911.694 |
| InChIKey | SUUAAMNYLVZHRN-NVQRUNIKSA-K |
| InChI | InChI=1S/C30H45N8O17P3S/c1-30(2,25(42)28(43)34-9-8-20(39)33-10-11-59-21(40)12-18(31)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)38-16-37-22-26(32)35-15-36-27(22)38/h3-7,15-16,18-19,23-25,29,41-42H,8-14,31H2,1-2H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-3/t18?,19-,23-,24-,25+,29-/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)CC([NH3+])C1=CC=CC=C1 |
MNX internals
| InChI (mnx) | InChI=1/C30H45N8O17P3S/c1-30(2,25(42)28(43)34-9-8-20(39)33-10-11-59-21(40)12-18(31)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)38-16-37-22-26(32)35-15-36-27(22)38/h3-7,15-16,18-19,23-25,29,41-42H,8-14,31H2,1-2H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t18?,19-,23-,24-,25+,29-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:30]([CH3:2])([CH2:14][O:52][P:58]([OH:49])(=[O:50])[O:55][P:57]([OH:47])(=[O:48])[O:51][CH2:13][C@@H:19]1[C@@H:24]([O:54][P:56]([OH:44])([OH:45])=[O:46])[C@@H:23]([OH:41])[C@H:29]([N:38]2[CH:16]=[N:37][C:22]3=[C:26]([NH2:32])[N:35]=[CH:15][N:36]=[C:27]32)[O:53]1)[C@H:25]([C:28](=[N:34][CH2:9][CH2:8][C:20](=[N:33][CH2:10][CH2:11][S:59][C:21]([CH2:12][CH:18]([C:17]1=[CH:6][CH:4]=[CH:3][CH:5]=[CH:7]1)[NH2:31])=[O:40])[OH:39])[OH:43])[OH:42] |
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