| Properties | Image |
|---|
| MNX_ID | MNXM1132475 |
 |
| reference | metacycM:CPD-23633 |
| formula | C29H44N7O18P3S |
| global charge | -4 |
| mol weight | 903.691 |
| InChIKey | VCAXZLZSBCJOHE-KYUGGUJGSA-J |
| InChI | InChI=1S/C29H48N7O18P3S/c1-5-7-16(17(37)6-2)28(42)58-11-10-31-19(38)8-9-32-26(41)23(40)29(3,4)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)36-15-35-20-24(30)33-14-34-25(20)36/h14-16,18,21-23,27,39-40H,5-13H2,1-4H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t16?,18-,21-,22-,23+,27-/m1/s1 |
| SMILES | CCCC(C(=O)CC)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-] |
MNX internals
| InChI (mnx) | InChI=1/C29H48N7O18P3S/c1-5-7-16(17(37)6-2)28(42)58-11-10-31-19(38)8-9-32-26(41)23(40)29(3,4)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)36-15-35-20-24(30)33-14-34-25(20)36/h14-16,18,21-23,27,39-40H,5-13H2,1-4H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t16?,18-,21-,22-,23+,27-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:5][CH2:7][CH:16]([C:17]([CH2:6][CH3:2])=[O:37])[C:28](=[O:42])[S:58][CH2:11][CH2:10][N:31]=[C:19]([CH2:8][CH2:9][N:32]=[C:26]([C@@H:23]([C:29]([CH3:3])([CH3:4])[CH2:13][O:51][P:57]([OH:48])(=[O:49])[O:54][P:56]([OH:46])(=[O:47])[O:50][CH2:12][C@@H:18]1[C@@H:22]([O:53][P:55]([OH:43])([OH:44])=[O:45])[C@@H:21]([OH:39])[C@H:27]([N:36]2[CH:15]=[N:35][C:20]3=[C:24]([NH2:30])[N:33]=[CH:14][N:34]=[C:25]32)[O:52]1)[OH:40])[OH:41])[OH:38] |
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