| Properties | Image |
|---|
| MNX_ID | MNXM9981 |
 |
| reference | metacycM:CPD-13757 |
| formula | C34H50N7O20P3S |
| global charge | -4 |
| mol weight | 1001.792 |
| InChIKey | GXYIOJONRQGUCV-SWBALSFASA-J |
| InChI | InChI=1S/C34H54N7O20P3S/c1-33(2,28(48)31(49)37-9-7-22(45)36-10-11-65-23(46)12-19(43)24-17-4-5-21(44)34(17,3)8-6-18(24)42)14-58-64(55,56)61-63(53,54)57-13-20-27(60-62(50,51)52)26(47)32(59-20)41-16-40-25-29(35)38-15-39-30(25)41/h15-20,24,26-28,32,42-43,47-48H,4-14H2,1-3H3,(H,36,45)(H,37,49)(H,53,54)(H,55,56)(H2,35,38,39)(H2,50,51,52)/p-4/t17-,18+,19?,20+,24-,26+,27+,28-,32+,34-/m0/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(O)[C@@H]1[C@H](O)CC[C@]2(C)C(=O)CC[C@@H]12 |
MNX internals
| InChI (mnx) | InChI=1/C34H54N7O20P3S/c1-33(2,28(48)31(49)37-9-7-22(45)36-10-11-65-23(46)12-19(43)24-17-4-5-21(44)34(17,3)8-6-18(24)42)14-58-64(55,56)61-63(53,54)57-13-20-27(60-62(50,51)52)26(47)32(59-20)41-16-40-25-29(35)38-15-39-30(25)41/h15-20,24,26-28,32,42-43,47-48H,4-14H2,1-3H3,(H,36,45)(H,37,49)(H,53,54)(H,55,56)(H2,35,38,39)(H2,50,51,52)/t17-,18+,19?,20+,24-,26+,27+,28-,32+,34-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:33]([CH3:2])([CH2:14][O:58][P:64]([OH:55])(=[O:56])[O:61][P:63]([OH:53])(=[O:54])[O:57][CH2:13][C@@H:20]1[C@@H:27]([O:60][P:62]([OH:50])([OH:51])=[O:52])[C@@H:26]([OH:47])[C@H:32]([N:41]2[CH:16]=[N:40][C:25]3=[C:29]([NH2:35])[N:38]=[CH:15][N:39]=[C:30]32)[O:59]1)[C@H:28]([C:31](=[N:37][CH2:9][CH2:7][C:22](=[N:36][CH2:10][CH2:11][S:65][C:23]([CH2:12][CH:19]([C@H:24]1[C@@H:17]2[CH2:4][CH2:5][C:21](=[O:44])[C@@:34]2([CH3:3])[CH2:8][CH2:6][C@H:18]1[OH:42])[OH:43])=[O:46])[OH:45])[OH:49])[OH:48] |
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