II1
Summary
| Name: | Aspergillomarasmine A |
| Synonyms: | N-[(2S)-2-{[(2S)-2-amino-2-carboxyethyl]amino}-2-carboxyethyl]-L-aspartic acid |
| Formula: | C10 H17 N3 O8 |
| Formal charge: | 0 |
| Formula weight: | 307.257 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S)-2-{[(2S)-2-amino-2-carboxyethyl]amino}-2-carboxyethyl]-L-aspartic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]amino]-3-oxidanyl-3-oxidanylidene-propyl]amino]butanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC(CNC(CNC(CC(=O)O)C(=O)O)C(=O)O)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C10H17N3O8/c11-4(8(16)17)2-12-6(10(20)21)3-13-5(9(18)19)1-7(14)15/h4-6,12-13H,1-3,11H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t4-,5-,6-/m0/s1 |
| InChIKey | InChI | 1.06 | XFTWUNOVBCHBJR-ZLUOBGJFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CN[C@@H](CN[C@@H](CC(O)=O)C(O)=O)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CN[CH](CN[CH](CC(O)=O)C(O)=O)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C([C@@H](C(=O)O)NC[C@@H](C(=O)O)NC[C@@H](C(=O)O)N)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(C(C(=O)O)NCC(C(=O)O)NCC(C(=O)O)N)C(=O)O |
