| Properties | Image |
|---|
| MNX_ID | MNXM167825 |
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| reference | sabiorkM:21102 |
| formula | C30H27N3O9S |
| global charge | 0 |
| mol weight | 605.625 |
| InChIKey | DUWOHLGCRJLRRU-HVYZTVOGSA-N |
| InChI | InChI=1S/C30H27N3O9S/c31-18(30(41)42)8-9-20(34)33-19(29(40)32-11-21(35)36)12-43-28-24-16-7-6-14-3-1-2-13-4-5-15(23(16)22(13)14)10-17(24)25(37)26(38)27(28)39/h1-7,10,18-19,27-28,39H,8-9,11-12,31H2,(H,32,40)(H,33,34)(H,35,36)(H,41,42)/t18-,19-,27-,28-/m0/s1 |
| SMILES | N[C@@H](CCC(O)=N[C@@H](CS[C@H]1C2=C3C=CC4=CC=CC5=CC=C(C=C2C(=O)C(=O)[C@@H]1O)C3=C45)C(O)=NCC(=O)O)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C30H27N3O9S/c31-18(30(41)42)8-9-20(34)33-19(29(40)32-11-21(35)36)12-43-28-24-16-7-6-14-3-1-2-13-4-5-15(23(16)22(13)14)10-17(24)25(37)26(38)27(28)39/h1-7,10,18-19,27-28,39H,8-9,11-12,31H2,(H,32,40)(H,33,34)(H,35,36)(H,41,42)/t18-,19-,27-,28-/m0/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:2][C:13]2=[CH:4][CH:5]=[C:15]3[CH:10]=[C:17]4[C:24](=[C:16]5[CH:7]=[CH:6][C:14](=[CH:3]1)[C:22]2=[C:23]35)[C@H:28]([S:43][CH2:12][C@@H:19]([C:29](=[N:32][CH2:11][C:21](=[O:35])[OH:36])[OH:40])[N:33]=[C:20]([CH2:9][CH2:8][C@@H:18]([C:30](=[O:41])[OH:42])[NH2:31])[OH:34])[C@@H:27]([OH:39])[C:26](=[O:38])[C:25]4=[O:37] |
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