| Properties | Image |
|---|
| MNX_ID | MNXM1371493 |
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| reference | metacycM:CPD0-2363 |
| formula | C29H38N7O18P3S |
| global charge | -4 |
| mol weight | 897.643 |
| InChIKey | ZQZCWPBSHHYCMM-INZOJRBRSA-J |
| InChI | InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-8-7-19(37)31-9-11-58-20(38)12-17-6-4-3-5-10-49-17)14-51-57(47,48)54-56(45,46)50-13-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-5,10,12,15-16,18,22-24,28,39-40H,6-9,11,13-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/b17-12+/t18-,22-,23-,24+,28-/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)/C=C1\CC=CC=CO1 |
MNX internals
| InChI (mnx) | InChI=1/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-8-7-19(37)31-9-11-58-20(38)12-17-6-4-3-5-10-49-17)14-51-57(47,48)54-56(45,46)50-13-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-5,10,12,15-16,18,22-24,28,39-40H,6-9,11,13-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b17-12+/t18-,22-,23-,24+,28-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:29]([CH3:2])([CH2:14][O:51][P:57]([OH:47])(=[O:48])[O:54][P:56]([OH:45])(=[O:46])[O:50][CH2:13][C@@H:18]1[C@@H:23]([O:53][P:55]([OH:42])([OH:43])=[O:44])[C@@H:22]([OH:39])[C@H:28]([N:36]2[CH:16]=[N:35][C:21]3=[C:25]([NH2:30])[N:33]=[CH:15][N:34]=[C:26]32)[O:52]1)[C@H:24]([C:27](=[N:32][CH2:8][CH2:7][C:19](=[N:31][CH2:9][CH2:11][S:58][C:20](/[CH:12]=[C:17]1\[CH2:6][CH:4]=[CH:3][CH:5]=[CH:10][O:49]1)=[O:38])[OH:37])[OH:41])[OH:40] |
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