| Properties | Image |
|---|
| MNX_ID | MNXM106172 |
 |
| reference | keggD:D04718 |
| formula | C32H39NO6S |
| global charge | 0 |
| mol weight | 565.732 |
| InChIKey | GBKONKCASNNUQD-ATVRCVQASA-N |
| InChI | InChI=1S/C22H29NO2.C10H8O3S.H2O/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;/h6-15,18H,5,16-17H2,1-4H3;1-7H,(H,11,12,13);1H2/t18-,22+;;/m0../s1 |
| SMILES | CCC(=O)O[C@@](CC1=CC=CC=C1)(C1=CC=CC=C1)[C@@H](C)CN(C)C.O.O=S(=O)(O)C1=CC2=CC=CC=C2C=C1 |
MNX internals
| InChI (mnx) | InChI=1/C22H29NO2.C10H8O3S.H2O/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;/h6-15,18H,5,16-17H2,1-4H3;1-7H,(H,11,12,13);1H2/t18-,22+;;/m0../s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:5][C:21](=[O:24])[O:25][C@:22]([CH2:16][C:19]1=[CH:12][CH:8]=[CH:6][CH:9]=[CH:13]1)([C@@H:18]([CH3:2])[CH2:17][N:23]([CH3:3])[CH3:4])[C:20]1=[CH:14][CH:10]=[CH:7][CH:11]=[CH:15]1.[CH:26]1=[CH:27][CH:29]=[C:34]2[CH:32]=[C:35]([S:39]([OH:36])(=[O:37])=[O:38])[CH:31]=[CH:30][C:33]2=[CH:28]1.[OH2:40] |
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