| Properties | Image |
|---|
| MNX_ID | MNXM1127594 |
 |
| reference | chebi:165021 |
| formula | C18H27N3O5S |
| global charge | 0 |
| mol weight | 397.497 |
| InChIKey | WEFIPBYPXZYPHD-HJPIBITLSA-N |
| InChI | InChI=1S/C18H27N3O5S/c1-3-10(2)15(18(25)26)21-17(24)14(9-27)20-16(23)13(19)8-11-4-6-12(22)7-5-11/h4-7,10,13-15,22,27H,3,8-9,19H2,1-2H3,(H,20,23)(H,21,24)(H,25,26)/t10-,13-,14-,15-/m0/s1 |
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C18H27N3O5S/c1-3-10(2)15(18(25)26)21-17(24)14(9-27)20-16(23)13(19)8-11-4-6-12(22)7-5-11/h4-7,10,13-15,22,27H,3,8-9,19H2,1-2H3,(H,20,23)(H,21,24)(H,25,26)/t10-,13-,14-,15-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:3][C@H:10]([CH3:2])[C@@H:15]([C:18](=[O:25])[OH:26])[N:21]=[C:17]([C@H:14]([CH2:9][SH:27])[N:20]=[C:16]([C@H:13]([CH2:8][C:11]1=[CH:5][CH:7]=[C:12]([OH:22])[CH:6]=[CH:4]1)[NH2:19])[OH:23])[OH:24] |
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