| Properties | Image |
|---|
| MNX_ID | MNXM151384 |
 |
| reference | metacycM:CPD-17114 |
| formula | C30H33N9O13 |
| global charge | -4 |
| mol weight | 727.644 |
| InChIKey | ZLOMJLIQXBKNHU-VJANTYMQSA-J |
| InChI | InChI=1S/C30H37N9O13/c31-30-37-24-23(26(46)38-30)39(13-40)16(12-33-24)11-32-15-3-1-14(2-4-15)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,16-19,32H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,33,37,38,46)/p-4/t16-,17-,18-,19-/m0/s1 |
| SMILES | NC1=NC2=C(C(=O)N1)N(C=O)[C@@H](CNC1=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C1)CN2 |
MNX internals
| InChI (mnx) | InChI=1/C30H37N9O13/c31-30-37-24-23(26(46)38-30)39(13-40)16(12-33-24)11-32-15-3-1-14(2-4-15)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,16-19,32H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,33,37,38,46)/t16-,17-,18-,19-/m0/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:3][C:15]([NH:32][CH2:11][C@H:16]2[CH2:12][NH:33][C:24]3=[C:23]([C:26]([OH:46])=[N:38][C:30](=[NH:31])[NH:37]3)[N:39]2[CH:13]=[O:40])=[CH:4][CH:2]=[C:14]1[C:25]([NH:36][C@@H:19]([CH2:6][CH2:9][C:21](=[N:34][C@@H:17]([CH2:5][CH2:8][C:20](=[N:35][C@@H:18]([CH2:7][CH2:10][C:22](=[O:43])[OH:44])[C:28](=[O:49])[OH:50])[OH:41])[C:27](=[O:47])[OH:48])[OH:42])[C:29](=[O:51])[OH:52])=[O:45] |
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