| Properties | Image |
|---|
| MNX_ID | MNXM161362 |
 |
| reference | keggD:D01668 |
| formula | C32H42N4O14S3 |
| global charge | 0 |
| mol weight | 802.903 |
| InChIKey | KNVDAMRBJYZXRW-ZAKZIJIGSA-N |
| InChI | InChI=1S/C25H30N4O9S2.C7H8O3S.2H2O/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18;1-6-2-4-7(5-3-6)11(8,9)10;;/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31);2-5H,1H3,(H,8,9,10);2*1H2/t14-,15-,16-,17+,18+,21-;;;/m1.../s1 |
| SMILES | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CC=CC=C3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C.CC1=CC=C(S(=O)(=O)O)C=C1.O.O |
MNX internals
| InChI (mnx) | InChI=1/C25H30N4O9S2.C7H8O3S.2H2O/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18;1-6-2-4-7(5-3-6)11(8,9)10;;/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31);2-5H,1H3,(H,8,9,10);2*1H2/t14-,15-,16-,17+,18+,21-;;;/m1.../s1 |
 |
| SMILES (mnx) | [CH3:1][C:24]1([CH3:2])[C@H:17]([C:22](=[O:33])[O:37][CH2:11][O:38][C:23]([C@H:18]2[C:25]([CH3:3])([CH3:4])[S:40](=[O:35])(=[O:36])[C@@H:14]3[CH2:10][C:13](=[O:30])[N:28]32)=[O:34])[N:29]2[C:20](=[O:32])[C@@H:16]([N:27]=[C:19]([C@@H:15]([C:12]3=[CH:8][CH:6]=[CH:5][CH:7]=[CH:9]3)[NH2:26])[OH:31])[C@H:21]2[S:39]1.[CH3:41][C:46]1=[CH:43][CH:45]=[C:47]([S:51]([OH:48])(=[O:49])=[O:50])[CH:44]=[CH:42]1.[OH2:52].[OH2:53] |
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