| Properties | Image |
|---|
| MNX_ID | MNXM1364226 |
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| reference | chebi:57922 |
| formula | C29H31N5O18P |
| global charge | -5 |
| mol weight | 768.558 |
| InChIKey | BEUZRXRCQLIWPE-NALJQGANSA-I |
| InChI | InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,36-37,41H,4-7,10-11H2,1H3,(H8,30,31,32,33,35,38,39,40,42,43,44,45,46,47,48,49,50)/p-5/t12-,16-,17-,19-,20+,23-/m0/s1 |
| SMILES | C[C@H](OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(O)=CC=C2C=C2C(=O)[N-]C(=O)N=C21)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,36-37,41H,4-7,10-11H2,1H3,(H8,30,31,32,33,35,38,39,40,42,43,44,45,46,47,48,49,50)/t12-,16-,17-,19-,20+,23-/m0/s1 |
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| SMILES (mnx) | [CH3:1][C@@H:12]([C:25](=[NH+:31][C@@H:17]([CH2:4][CH2:6][C:21]([N-:30][C@@H:16]([CH2:5][CH2:7][C:22](=[O:39])[OH:40])[C:27](=[O:44])[OH:45])=[O:38])[C:28](=[O:46])[OH:47])[OH:42])[O:52][P:53](=[O:49])([OH:50])[O:51][CH2:11][C@H:20]([C@H:23]([C@H:19]([CH2:10][N:34]1[C:18]2=[CH:9][C:14](=[O:35])[CH:3]=[CH:2][C:13]2=[CH:8][C:15]2=[C:24]1[N:32]=[C:29]([OH:48])[N:33]=[C:26]2[OH:43])[OH:36])[OH:41])[OH:37] |
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