A1JAP
Summary
| Name: | 2-Hydroxy-archaetidylinositol |
| Synonyms: | (2~{S})-2-azanyl-3-[oxidanyl-[(2~{S})-3-[(3~{R},7~{R},11~{R})-3,7,11,15-tetramethylhexadecoxy]-2-[(3~{R},7~{R},11~{R})-3,7,11,15-tetramethyl-3-oxidanyl-hexadecoxy]propoxy]phosphoryl]oxy-propanoic acid |
| Formula: | C46 H94 N O9 P |
| Formal charge: | 0 |
| Formula weight: | 836.214 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-azanyl-3-[oxidanyl-[(2~{S})-3-[(3~{R},7~{R},11~{R})-3,7,11,15-tetramethylhexadecoxy]-2-[(3~{R},7~{R},11~{R})-3,7,11,15-tetramethyl-3-oxidanyl-hexadecoxy]propoxy]phosphoryl]oxy-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C46H94NO9P/c1-36(2)17-11-19-38(5)21-13-23-40(7)24-15-26-42(9)28-31-53-33-43(34-55-57(51,52)56-35-44(47)45(48)49)54-32-30-46(10,50)29-16-27-41(8)25-14-22-39(6)20-12-18-37(3)4/h36-44,50H,11-35,47H2,1-10H3,(H,48,49)(H,51,52)/t38-,39-,40-,41-,42-,43+,44+,46-/m1/s1 |
| InChIKey | InChI | 1.06 | YALRQOMGANIIQK-QQLPJPLTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OCC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C |
| SMILES | CACTVS | 3.385 | CC(C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCOC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OCC[C](C)(O)CCC[CH](C)CCC[CH](C)CCCC(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OCC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(=O)(O)OCC(C(=O)O)N)OCCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O |
