CQI
Summary
| Name: | [(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[(2~{S})-3-butanoyloxy-2-heptanoyloxy-propoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid |
| Synonyms: | sulfoquinovosyl diacylglycerol |
| Formula: | C32 H60 O12 S |
| Formal charge: | 0 |
| Formula weight: | 668.877 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[(2~{S})-2-heptanoyloxy-3-hexadecanoyloxy-propoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C32H60O12S/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-20-27(33)41-22-25(43-28(34)21-18-8-6-4-2)23-42-32-31(37)30(36)29(35)26(44-32)24-45(38,39)40/h25-26,29-32,35-37H,3-24H2,1-2H3,(H,38,39,40)/t25-,26-,29-,30+,31-,32+/m1/s1 |
| InChIKey | InChI | 1.06 | IJGQUULJVRLGQW-CPYLTBOFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCCC(=O)OC[CH](CO[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)OC(=O)CCCCCC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O)OC(=O)CCCCCC |
