AA8
Summary
| Name: | Anguinomycin A, bound form |
| Formula: | C31 H48 O7 |
| Formal charge: | 0 |
| Formula weight: | 532.709 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20R)-6,20-dihydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxotetracosa-2,10,12,16,18-pentaenedioic acid |
| OpenEye OEToolkits | 1.7.6 | (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20R)-3,5,7,9,11,15,17-heptamethyl-6,20-bis(oxidanyl)-8-oxidanylidene-tetracosa-2,10,12,16,18-pentaenedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCCC(O)/C=C/C(=C\C(C)C/C=C/C(=C/C(C(=O)C(C)C(O)C(C)CC(=C\C(=O)O)\C)C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C31H48O7/c1-20(16-22(3)14-15-27(32)12-9-13-28(33)34)10-8-11-21(2)17-24(5)30(37)26(7)31(38)25(6)18-23(4)19-29(35)36/h8,11,14-17,19-20,24-27,31-32,38H,9-10,12-13,18H2,1-7H3,(H,33,34)(H,35,36)/b11-8+,15-14+,21-17+,22-16-,23-19+/t20-,24-,25+,26-,27-,31-/m1/s1 |
| InChIKey | InChI | 1.03 | ZSPXGPFQNYXKDF-UGWUFEAHSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC(/C)=C/C(O)=O)\C=C(C)/C=C/[C@H](O)CCCC(O)=O |
| SMILES | CACTVS | 3.370 | C[CH](CC=CC(C)=C[CH](C)C(=O)[CH](C)[CH](O)[CH](C)CC(C)=CC(O)=O)C=C(C)C=C[CH](O)CCCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H](C/C=C/C(=C/[C@@H](C)C(=O)[C@@H](C)[C@@H]([C@@H](C)C/C(=C/C(=O)O)/C)O)/C)/C=C(/C)\C=C\[C@@H](CCCC(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CC(=O)O)C)O)C)C=C(C)C=CC(CCCC(=O)O)O |
