VRP
Summary
| Name: | Myriocin |
| Synonyms: | (2S,3R,4R,6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid |
| Formula: | C21 H39 N O6 |
| Formal charge: | 0 |
| Formula weight: | 401.537 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3R,4R,6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid |
| OpenEye OEToolkits | 2.0.7 | (~{E},2~{S},3~{R},4~{R})-2-azanyl-2-(hydroxymethyl)-3,4-bis(oxidanyl)-14-oxidanylidene-icos-6-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(CCCC\C=C\CC(C(O)C(CO)(N)C(O)=O)O)CC(CCCCCC)=O |
| InChI | InChI | 1.03 | InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1 |
| InChIKey | InChI | 1.03 | ZZIKIHCNFWXKDY-GNTQXERDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCC(=O)CCCCCC\C=C\C[C@@H](O)[C@H](O)[C@@](N)(CO)C(O)=O |
| SMILES | CACTVS | 3.385 | CCCCCCC(=O)CCCCCCC=CC[CH](O)[CH](O)[C](N)(CO)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCC(=O)CCCCCC/C=C/C[C@H]([C@@H]([C@@](CO)(C(=O)O)N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCC(=O)CCCCCCC=CCC(C(C(CO)(C(=O)O)N)O)O |
