| Properties | Image |
|---|
| MNX_ID | MNXM147771 |
 |
| reference | metacycM:CPD-17046 |
| formula | C32H42N8O15S2 |
| global charge | -2 |
| mol weight | 842.863 |
| InChIKey | YJISLDWVIYDIOE-WGTGPSAHSA-L |
| InChI | InChI=1S/C32H44N8O15S2/c33-17(27(50)51)6-8-21(42)37-19(25(48)35-11-23(44)45)13-56-31(10-16-4-2-1-3-5-16)29(54)40-32(15-41,30(55)39-31)57-14-20(26(49)36-12-24(46)47)38-22(43)9-7-18(34)28(52)53/h1-5,17-20,41H,6-15,33-34H2,(H,35,48)(H,36,49)(H,37,42)(H,38,43)(H,39,55)(H,40,54)(H,44,45)(H,46,47)(H,50,51)(H,52,53)/p-2/t17-,18-,19-,20-,31+,32+/m0/s1 |
| SMILES | [NH3+][C@@H](CCC(=O)N[C@@H](CS[C@@]1(CO)NC(=O)[C@@](CC2=CC=CC=C2)(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])NC1=O)C(=O)NCC(=O)[O-])C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C32H44N8O15S2/c33-17(27(50)51)6-8-21(42)37-19(25(48)35-11-23(44)45)13-56-31(10-16-4-2-1-3-5-16)29(54)40-32(15-41,30(55)39-31)57-14-20(26(49)36-12-24(46)47)38-22(43)9-7-18(34)28(52)53/h1-5,17-20,41H,6-15,33-34H2,(H,35,48)(H,36,49)(H,37,42)(H,38,43)(H,39,55)(H,40,54)(H,44,45)(H,46,47)(H,50,51)(H,52,53)/t17-,18-,19-,20-,31+,32+/m0/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:2][CH:4]=[C:16]([CH2:10][C@@:31]2([S:56][CH2:13][C@@H:19]([C:25](=[N:35][CH2:11][C:23](=[O:44])[OH:45])[OH:48])[N:37]=[C:21]([CH2:8][CH2:6][C@@H:17]([C:27](=[O:50])[OH:51])[NH2:33])[OH:42])[C:29]([OH:54])=[N:40][C@:32]([CH2:15][OH:41])([S:57][CH2:14][C@@H:20]([C:26](=[N:36][CH2:12][C:24](=[O:46])[OH:47])[OH:49])[N:38]=[C:22]([CH2:9][CH2:7][C@@H:18]([C:28](=[O:52])[OH:53])[NH2:34])[OH:43])[C:30]([OH:55])=[N:39]2)[CH:5]=[CH:3]1 |
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