AB0
3,7:6,10:9,14-TRIANHYDRO-2,5,11,12,13-PENTADEOXY-4-O-(METHOXYMETHYL)-L-ARABINO-L-ALLO-TETRADEC-12-ENONIC ACID
Created: | 2006-11-21 |
Last modified: | 2021-03-01 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 48 |
Chiral Atom Count | 7 |
Bond Count | 50 |
Aromatic Bond Count | 0 |
Chemical Component Summary | |
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Name | 3,7:6,10:9,14-TRIANHYDRO-2,5,11,12,13-PENTADEOXY-4-O-(METHOXYMETHYL)-L-ARABINO-L-ALLO-TETRADEC-12-ENONIC ACID |
Synonyms | CIGUATOXIN ABC RING FRAGMENT |
Systematic Name (OpenEye OEToolkits) | n/a |
Formula | C16 H24 O8 |
Molecular Weight | 344.357 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(O)CC2OC1C(O)C3OCC=CCC3OC1CC2OCOC |
SMILES | CACTVS | 3.341 | COCO[CH]1C[CH]2O[CH]3CC=CCO[CH]3[CH](O)[CH]2O[CH]1CC(O)=O |
SMILES | OpenEye OEToolkits | 1.5.0 | COCOC1CC2C(C(C3C(O2)CC=CCO3)O)OC1CC(=O)O |
Canonical SMILES | CACTVS | 3.341 | COCO[C@H]1C[C@H]2O[C@H]3CC=CCO[C@@H]3[C@@H](O)[C@@H]2O[C@@H]1CC(O)=O |
Canonical SMILES | OpenEye OEToolkits | 1.5.0 | COCO[C@H]1C[C@@H]2[C@H]([C@@H]([C@@H]3[C@@H](O2)CC=CCO3)O)O[C@@H]1CC(=O)O |
InChI | InChI | 1.03 | InChI=1S/C16H24O8/c1-20-8-22-10-6-12-16(24-11(10)7-13(17)18)14(19)15-9(23-12)4-2-3-5-21-15/h2-3,9-12,14-16,19H,4-8H2,1H3,(H,17,18)/t9-,10-,11+,12+,14+,15-,16+/m0/s1 |
InChIKey | InChI | 1.03 | BUTGPEQQPCQQSZ-RQHZCWAZSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 49866598 |
ChEBI | CHEBI:49465 |