LLM
Laulimalide
| Created: | 2014-01-27 |
| Last modified: | 2020-06-05 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 79 |
| Chiral Atom Count | 9 |
| Bond Count | 82 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | Laulimalide |
| Synonyms | (1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-{(1S,2E)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-en-1-yl}-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.0~8,10~]docosa-15,19-dien-14-one |
| Systematic Name (OpenEye OEToolkits) | n/a |
| Formula | C30 H42 O7 |
| Molecular Weight | 514.65 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C3OC(C(O)/C=C/C1OCC=C(C)C1)CC4OC4C(O)CC(=C)\CC(C)CC2OC(C=CC2)CC=C3 |
| SMILES | CACTVS | 3.385 | C[CH]1C[CH]2CC=C[CH](CC=CC(=O)O[CH](C[CH]3O[CH]3[CH](O)CC(=C)C1)[CH](O)C=C[CH]4CC(=CCO4)C)O2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1CC2CC=CC(O2)CC=CC(=O)OC(CC3C(O3)C(CC(=C)C1)O)C(C=CC4CC(=CCO4)C)O |
| Canonical SMILES | CACTVS | 3.385 | C[C@@H]1C[C@@H]2CC=C[C@@H](C\C=C/C(=O)O[C@@H](C[C@@H]3O[C@H]3[C@@H](O)CC(=C)C1)[C@@H](O)/C=C/[C@@H]4CC(=CCO4)C)O2 |
| Canonical SMILES | OpenEye OEToolkits | 1.7.6 | C[C@@H]1C[C@@H]2CC=C[C@H](O2)C/C=C\C(=O)O[C@@H](C[C@H]3[C@@H](O3)[C@H](CC(=C)C1)O)[C@H](/C=C/[C@@H]4CC(=CCO4)C)O |
| InChI | InChI | 1.03 | InChI=1S/C30H42O7/c1-19-12-13-34-23(15-19)10-11-25(31)27-18-28-30(37-28)26(32)17-21(3)14-20(2)16-24-8-4-6-22(35-24)7-5-9-29(33)36-27/h4-6,9-12,20,22-28,30-32H,3,7-8,13-18H2,1-2H3/b9-5-,11-10+/t20-,22-,23+,24-,25-,26-,27-,28-,30-/m0/s1 |
| InChIKey | InChI | 1.03 | MSBQEQDLFWWWMV-XZZGLLCESA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 6918457 |
| ChEMBL | CHEMBL155405 |
| ChEBI | CHEBI:69134 |
| CCDC/CSD | ZUKZAG |
