T7X
Summary
| Name: | Phosphatidylinositol |
| Formula: | C47 H83 O13 P |
| Formal charge: | 0 |
| Formula weight: | 887.128 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-1-{[(R)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11E,14E)-icosa-5,8,11,14-tetraenoate |
| OpenEye OEToolkits | 2.0.4 | [(2~{R})-1-octadecanoyloxy-3-[oxidanyl-[(2~{R},3~{S},5~{R},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (5~{Z},8~{Z},11~{E},14~{E})-icosa-5,8,11,14-tetraenoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(C(C(C(C(C1O)O)O)O)O)OP(OCC(OC(CCCC=[C@H]CC=[C@H]C[C@H]=CC\C=C\CCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42-47,50-54H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b13-11+,19-17+,24-22-,30-28-/t39-,42-,43-,44+,45-,46-,47-/m1/s1 |
| InChIKey | InChI | 1.03 | KRTOMQDUKGRFDJ-TWUHCGEESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C/C=C\C/C=C/C/C=C/CCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC/C=C\C/C=C\C/C=C/C/C=C/CCCCC |
| SMILES | OpenEye OEToolkits | 2.0.4 | CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC |
