| Properties | Image |
|---|
| MNX_ID | MNXM155779 |
 |
| reference | keggD:D04054 |
| formula | C49H84N2O20S |
| global charge | 0 |
| mol weight | 1053.272 |
| InChIKey | IIFAEKHIVMOCLV-HAPQPECPSA-N |
| InChI | InChI=1S/C37H67NO13.C12H13NO5S.2H2O/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;1-7(14)13-9(11(16)17)6-19-12(18)8-4-2-3-5-10(8)15;;/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;2-5,9,15H,6H2,1H3,(H,13,14)(H,16,17);2*1H2/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-;9-;;/m10../s1 |
| SMILES | CC(=O)N[C@@H](CSC(=O)C1=C(O)C=CC=C1)C(=O)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.O.O |
MNX internals
| InChI (mnx) | InChI=1/C37H67NO13.C12H13NO5S.2H2O/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;1-7(14)13-9(11(16)17)6-19-12(18)8-4-2-3-5-10(8)15;;/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;2-5,9,15H,6H2,1H3,(H,13,14)(H,16,17);2*1H2/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-;9-;;/m10../s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:14][C@@H:25]1[C@@:37]([CH3:10])([OH:45])[C@H:30]([OH:41])[C@@H:20]([CH3:4])[C:27](=[O:39])[C@H:18]([CH3:2])[CH2:16][C@@:35]([CH3:8])([OH:44])[C@H:32]([O:51][C@H:34]2[C@H:28]([OH:40])[C@@H:24]([N:38]([CH3:11])[CH3:12])[CH2:15][C@@H:19]([CH3:3])[O:47]2)[C@@H:21]([CH3:5])[C@H:29]([O:50][C@H:26]2[CH2:17][C@@:36]([CH3:9])([O:46][CH3:13])[C@@H:31]([OH:42])[C@H:23]([CH3:7])[O:48]2)[C@@H:22]([CH3:6])[C:33](=[O:43])[O:49]1.[CH3:52][C:58](=[N:64][C@@H:60]([CH2:57][S:70][C:63]([C:59]1=[CH:55][CH:53]=[CH:54][CH:56]=[C:61]1[OH:66])=[O:69])[C:62](=[O:67])[OH:68])[OH:65].[OH2:71].[OH2:72] |
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