| Properties | Image |
|---|
| MNX_ID | MNXM1592421 |
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| reference | vmhM:15dpgj2gshr
vmhM:15dpgj2gshr |
| formula | C30H43N3O9S |
| global charge | -2 |
| mol weight | 621.753 |
| InChIKey | PJVSKAKTGJJITI-MECVLKQZSA-L |
| InChI | InChI=1S/C30H45N3O9S/c1-2-3-4-5-6-9-12-20-21(13-10-7-8-11-14-27(36)37)25(17-24(20)34)43-19-23(29(40)32-18-28(38)39)33-26(35)16-15-22(31)30(41)42/h6-7,9-10,12,21-23,25H,2-5,8,11,13-19,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/p-2/b9-6+,10-7-,20-12+/t21-,22+,23+,25-/m1/s1 |
| SMILES | CCCCC/C=C/C=C1/C(=O)C[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@@H]1C/C=C\CCCC(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C30H45N3O9S/c1-2-3-4-5-6-9-12-20-21(13-10-7-8-11-14-27(36)37)25(17-24(20)34)43-19-23(29(40)32-18-28(38)39)33-26(35)16-15-22(31)30(41)42/h6-7,9-10,12,21-23,25H,2-5,8,11,13-19,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b9-6+,10-7-,20-12+/t21-,22+,23+,25-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:2][CH2:3][CH2:4][CH2:5]/[CH:6]=[CH:9]/[CH:12]=[C:20]1\[C@@H:21]([CH2:13]/[CH:10]=[CH:7]\[CH2:8][CH2:11][CH2:14][C:27]([OH:36])=[O:37])[C@H:25]([S:43][CH2:19][C@@H:23]([C:29]([NH:32][CH2:18][C:28]([OH:38])=[O:39])=[O:40])[NH:33][C:26]([CH2:16][CH2:15][C@@H:22]([C:30]([OH:41])=[O:42])[NH2:31])=[O:35])[CH2:17][C:24]1=[O:34] |
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