| Properties | Image |
|---|
| MNX_ID | MNXM1130516 |
 |
| reference | metacycM:CPD-25483 |
| formula | C32H45N3O9S |
| global charge | -2 |
| mol weight | 647.791 |
| InChIKey | RYALZZFZNGJXAF-BQBCQESNSA-L |
| InChI | InChI=1S/C32H47N3O9S/c1-2-3-14-17-26(36)27(18-15-12-10-8-6-4-5-7-9-11-13-16-19-29(38)39)45-23-25(31(42)34-22-30(40)41)35-28(37)21-20-24(33)32(43)44/h3,5-8,10-15,18,24-27,36H,2,4,9,16-17,19-23,33H2,1H3,(H,34,42)(H,35,37)(H,38,39)(H,40,41)(H,43,44)/p-2/b7-5-,8-6-,12-10+,13-11-,14-3-,18-15+/t24-,25-,26-,27+/m0/s1 |
| SMILES | CC/C=C\C[C@H](O)[C@@H](/C=C/C=C/C=C\C/C=C\C/C=C\CCC(=O)[O-])SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C32H47N3O9S/c1-2-3-14-17-26(36)27(18-15-12-10-8-6-4-5-7-9-11-13-16-19-29(38)39)45-23-25(31(42)34-22-30(40)41)35-28(37)21-20-24(33)32(43)44/h3,5-8,10-15,18,24-27,36H,2,4,9,16-17,19-23,33H2,1H3,(H,34,42)(H,35,37)(H,38,39)(H,40,41)(H,43,44)/b7-5-,8-6-,12-10+,13-11-,14-3-,18-15+/t24-,25-,26-,27+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:2]/[CH:3]=[CH:14]\[CH2:17][C@@H:26]([C@@H:27](/[CH:18]=[CH:15]/[CH:12]=[CH:10]/[CH:8]=[CH:6]\[CH2:4]/[CH:5]=[CH:7]\[CH2:9]/[CH:11]=[CH:13]\[CH2:16][CH2:19][C:29](=[O:38])[OH:39])[S:45][CH2:23][C@@H:25]([C:31](=[N:34][CH2:22][C:30](=[O:40])[OH:41])[OH:42])[N:35]=[C:28]([CH2:21][CH2:20][C@@H:24]([C:32](=[O:43])[OH:44])[NH2:33])[OH:37])[OH:36] |
|