| Properties | Image |
|---|
| MNX_ID | MNXM148678 |
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| reference | metacycM:CPD-16447 |
| formula | C30H48N7O17P3S |
| global charge | -4 |
| mol weight | 903.735 |
| InChIKey | ZFZDPPFWLRZAIM-NVQRUNIKSA-J |
| InChI | InChI=1S/C30H52N7O17P3S/c1-5-18(2)8-6-7-9-21(39)58-13-12-32-20(38)10-11-33-28(42)25(41)30(3,4)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h16-19,23-25,29,40-41H,5-15H2,1-4H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/t18?,19-,23-,24-,25+,29-/m1/s1 |
| SMILES | CCC(C)CCCCC(=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/C30H52N7O17P3S/c1-5-18(2)8-6-7-9-21(39)58-13-12-32-20(38)10-11-33-28(42)25(41)30(3,4)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h16-19,23-25,29,40-41H,5-15H2,1-4H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t18?,19-,23-,24-,25+,29-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:5][CH:18]([CH3:2])[CH2:8][CH2:6][CH2:7][CH2:9][C:21](=[O:39])[S:58][CH2:13][CH2:12][N:32]=[C:20]([CH2:10][CH2:11][N:33]=[C:28]([C@@H:25]([C:30]([CH3:3])([CH3:4])[CH2:15][O:51][P:57]([OH:48])(=[O:49])[O:54][P:56]([OH:46])(=[O:47])[O:50][CH2:14][C@@H:19]1[C@@H:24]([O:53][P:55]([OH:43])([OH:44])=[O:45])[C@@H:23]([OH:40])[C@H:29]([N:37]2[CH:17]=[N:36][C:22]3=[C:26]([NH2:31])[N:34]=[CH:16][N:35]=[C:27]32)[O:52]1)[OH:41])[OH:42])[OH:38] |
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