| Properties | Image |
|---|
| MNX_ID | MNXM148598 |
 |
| reference | metacycM:CPD-17627 |
| formula | C37H62N7O19P3S |
| global charge | -4 |
| mol weight | 1033.922 |
| InChIKey | TVGWWABLGLVNFY-QTFKDKGUSA-J |
| InChI | InChI=1S/C37H66N7O19P3S/c1-37(2,32(50)35(51)40-17-16-27(47)39-18-20-67-28(48)15-11-6-4-3-5-9-13-25(46)14-10-7-8-12-19-45)22-60-66(57,58)63-65(55,56)59-21-26-31(62-64(52,53)54)30(49)36(61-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45-46,49-50H,3-22H2,1-2H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-4/t25?,26-,30-,31-,32+,36-/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)CCCCCCCCC(O)CCCCCCO |
MNX internals
| InChI (mnx) | InChI=1/C37H66N7O19P3S/c1-37(2,32(50)35(51)40-17-16-27(47)39-18-20-67-28(48)15-11-6-4-3-5-9-13-25(46)14-10-7-8-12-19-45)22-60-66(57,58)63-65(55,56)59-21-26-31(62-64(52,53)54)30(49)36(61-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45-46,49-50H,3-22H2,1-2H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/t25?,26-,30-,31-,32+,36-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:37]([CH3:2])([CH2:22][O:60][P:66]([OH:57])(=[O:58])[O:63][P:65]([OH:55])(=[O:56])[O:59][CH2:21][C@@H:26]1[C@@H:31]([O:62][P:64]([OH:52])([OH:53])=[O:54])[C@@H:30]([OH:49])[C@H:36]([N:44]2[CH:24]=[N:43][C:29]3=[C:33]([NH2:38])[N:41]=[CH:23][N:42]=[C:34]32)[O:61]1)[C@H:32]([C:35](=[N:40][CH2:17][CH2:16][C:27](=[N:39][CH2:18][CH2:20][S:67][C:28]([CH2:15][CH2:11][CH2:6][CH2:4][CH2:3][CH2:5][CH2:9][CH2:13][CH:25]([CH2:14][CH2:10][CH2:7][CH2:8][CH2:12][CH2:19][OH:45])[OH:46])=[O:48])[OH:47])[OH:51])[OH:50] |
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