| Properties | Image |
|---|
| MNX_ID | MNXM12260 |
 |
| reference | metacycM:CPD-10 |
| formula | C36H48N7O19P |
| global charge | -4 |
| mol weight | 913.784 |
| InChIKey | AXTQDQLSPVRFFQ-YDYIGBEGSA-J |
| InChI | InChI=1S/C36H52N7O19P/c1-15-26-16(2)42(14-43(26)27-31(38-15)40-36(37)41-33(27)54)18-5-3-17(4-6-18)11-20(44)28(50)21(45)12-59-35-30(52)29(51)23(61-35)13-60-63(57,58)62-22(8-10-25(48)49)32(53)39-19(34(55)56)7-9-24(46)47/h3-6,15-16,19-23,26,28-30,35,44-45,50-52H,7-14H2,1-2H3,(H,39,53)(H,46,47)(H,48,49)(H,55,56)(H,57,58)(H4,37,38,40,41,54)/p-4/t15-,16?,19-,20-,21+,22-,23+,26+,28-,29+,30+,35-/m0/s1 |
| SMILES | CC1[C@H]2[C@H](C)NC3=C(C(=O)NC(N)=N3)N2CN1C1=CC=C(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)C=C1 |
MNX internals
| InChI (mnx) | InChI=1/C36H52N7O19P/c1-15-26-16(2)42(14-43(26)27-31(38-15)40-36(37)41-33(27)54)18-5-3-17(4-6-18)11-20(44)28(50)21(45)12-59-35-30(52)29(51)23(61-35)13-60-63(57,58)62-22(8-10-25(48)49)32(53)39-19(34(55)56)7-9-24(46)47/h3-6,15-16,19-23,26,28-30,35,44-45,50-52H,7-14H2,1-2H3,(H,39,53)(H,46,47)(H,48,49)(H,55,56)(H,57,58)(H4,37,38,40,41,54)/t15-,16?,19-,20-,21+,22-,23+,26+,28-,29+,30+,35-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:15]1[C@@H:26]2[CH:16]([CH3:2])[N:42]([C:18]3=[CH:6][CH:4]=[C:17]([CH2:11][C@@H:20]([C@@H:28]([C@@H:21]([CH2:12][O:59][C@@H:35]4[C@H:30]([OH:52])[C@H:29]([OH:51])[C@@H:23]([CH2:13][O:60][P:63]([OH:57])(=[O:58])[O:62][C@@H:22]([CH2:8][CH2:10][C:25](=[O:48])[OH:49])[C:32](=[N:39][C@@H:19]([CH2:7][CH2:9][C:24](=[O:46])[OH:47])[C:34](=[O:55])[OH:56])[OH:53])[O:61]4)[OH:45])[OH:50])[OH:44])[CH:3]=[CH:5]3)[CH2:14][N:43]2[C:27]2=[C:31]([NH:38]1)[NH:40][C:36](=[NH:37])[N:41]=[C:33]2[OH:54] |
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