| Properties | Image |
|---|
| MNX_ID | MNXM1372015 |
 |
| reference | metacycM:CPD0-1080 |
| formula | C37H57N7O20 |
| global charge | -2 |
| mol weight | 919.892 |
| InChIKey | UPFMKPIBAIPLHT-XECZBHTRSA-L |
| InChI | InChI=1S/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/p-2/t13-,14+,15+,18+,19-,20+,21+,22?,24+,25+,26+,27+,28+,29+,36?,37-/m0/s1 |
| SMILES | CC(=O)N[C@H]1[C@H](O[C@@H]2C3COC(O3)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/t13-,14+,15+,18+,19-,20+,21+,22?,24+,25+,26+,27+,28+,29+,36?,37-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@@H:13]([C:30](=[N:44][C@H:20]([CH2:9][CH2:10][C:23](=[N:43][C@@H:19]([CH2:8][CH2:6][CH2:7][C@H:18]([C:34](=[O:56])[OH:57])[NH2:38])[C:32](=[N:40][C@H:14]([CH3:2])[C:33](=[O:54])[OH:55])[OH:53])[OH:48])[C:35](=[O:58])[OH:59])[OH:51])[N:39]=[C:31]([C@@H:15]([CH3:3])[O:61][C@@H:29]1[C@@H:25]([N:42]=[C:17]([CH3:5])[OH:47])[CH:36]2[O:60][CH2:12][CH:22]([C@H:28]1[O:64][C@H:37]1[C@H:24]([N:41]=[C:16]([CH3:4])[OH:46])[C@@H:27]([OH:50])[C@H:26]([OH:49])[C@@H:21]([CH2:11][OH:45])[O:62]1)[O:63]2)[OH:52] |
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