| Properties | Image |
|---|
| MNX_ID | MNXM163147 |
 |
| reference | biggM:CE5241 |
| formula | C28H38N3O9S |
| global charge | -1 |
| mol weight | 592.691 |
| InChIKey | RJWRZPLAJHOFTD-VPMSSODUSA-M |
| InChI | InChI=1S/C28H39N3O9S/c1-28-9-8-15-14(16(28)4-6-20(28)33)3-2-13-10-19(32)24(37)25(23(13)15)41-12-18(26(38)30-11-22(35)36)31-21(34)7-5-17(29)27(39)40/h10,14-18,20,32-33,37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,34)(H,35,36)(H,39,40)/p-1/t14?,15?,16?,17-,18?,20-,28-/m0/s1 |
| SMILES | C[C@]12CCC3C4=C(C=C(O)C(O)=C4SCC(NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CCC3C1CC[C@@H]2O |
MNX internals
| InChI (mnx) | InChI=1/C28H39N3O9S/c1-28-9-8-15-14(16(28)4-6-20(28)33)3-2-13-10-19(32)24(37)25(23(13)15)41-12-18(26(38)30-11-22(35)36)31-21(34)7-5-17(29)27(39)40/h10,14-18,20,32-33,37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,34)(H,35,36)(H,39,40)/t14?,15?,16?,17-,18?,20-,28-/m0/s1 |
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| SMILES (mnx) | [CH3:1][C@:28]12[CH2:9][CH2:8][CH:15]3[CH:14]([CH2:3][CH2:2][C:13]4=[CH:10][C:19]([OH:32])=[C:24]([OH:37])[C:25]([S:41][CH2:12][CH:18]([C:26](=[N:30][CH2:11][C:22](=[O:35])[OH:36])[OH:38])[N:31]=[C:21]([CH2:7][CH2:5][C@@H:17]([C:27](=[O:39])[OH:40])[NH2:29])[OH:34])=[C:23]43)[CH:16]1[CH2:4][CH2:6][C@@H:20]2[OH:33] |
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