| Properties | Image |
|---|
| MNX_ID | MNXM157549 |
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| reference | keggD:D10647 |
| formula | C27H37N3O9S |
| global charge | 0 |
| mol weight | 579.672 |
| InChIKey | TUURDQPZDIZCLK-UHFFFAOYSA-N |
| InChI | InChI=1S/C26H31N3O5.CH4O3S.H2O/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31;1-5(2,3)4;/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32);1H3,(H,2,3,4);1H2 |
| SMILES | CCNC(=O)C1=NOC(C2=CC(C(C)C)=C(O)C=C2O)=C1C1=CC=C(CN2CCOCC2)C=C1.CS(=O)(=O)O.O |
MNX internals
| InChI (mnx) | InChI=1/C26H31N3O5.CH4O3S.H2O/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31;1-5(2,3)4;/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32);1H3,(H,2,3,4);1H2 |
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| SMILES (mnx) | [CH3:1][CH2:4][NH:27][C:26]([C:24]1=[N:28][O:34][C:25]([C:20]2=[C:22]([OH:31])[CH:14]=[C:21]([OH:30])[C:19]([CH:16]([CH3:2])[CH3:3])=[CH:13]2)=[C:23]1[C:18]1=[CH:8][CH:6]=[C:17]([CH2:15][N:29]2[CH2:9][CH2:11][O:33][CH2:12][CH2:10]2)[CH:5]=[CH:7]1)=[O:32].[CH3:35][S:39]([OH:36])(=[O:37])=[O:38].[OH2:40] |
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