| Properties | Image |
|---|
| MNX_ID | MNXM729768 |
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| reference | chebi:8937 |
| formula | C30H49N3O10S |
| global charge | 0 |
| mol weight | 643.8 |
| InChIKey | HXBAELAEMDXAJM-OTMUHFDOSA-N |
| InChI | InChI=1S/C30H49N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h12-13,19-23,25,34H,2-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b13-12+/t19-,20?,21+,22-,23-,25?/m0/s1 |
| SMILES | CCCCC[C@H](O)/C=C/[C@H]1C(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)CC(=O)C1CCCCCCC(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C30H49N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h12-13,19-23,25,34H,2-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b13-12+/t19-,20?,21+,22-,23-,25?/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:2][CH2:3][CH2:6][CH2:9][C@@H:19](/[CH:12]=[CH:13]/[C@@H:21]1[CH:20]([CH2:10][CH2:7][CH2:4][CH2:5][CH2:8][CH2:11][C:27](=[O:37])[OH:38])[C:24](=[O:35])[CH2:16][CH:25]1[S:44][CH2:18][C@@H:23]([C:29](=[N:32][CH2:17][C:28](=[O:39])[OH:40])[OH:41])[N:33]=[C:26]([CH2:15][CH2:14][C@@H:22]([C:30](=[O:42])[OH:43])[NH2:31])[OH:36])[OH:34] |
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