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

Formal Charge0
Atom Count48
Chiral Atom Count7
Bond Count50
Aromatic Bond Count0
2D diagram of AB0

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Chemical Component Summary

Name3,7:6,10:9,14-TRIANHYDRO-2,5,11,12,13-PENTADEOXY-4-O-(METHOXYMETHYL)-L-ARABINO-L-ALLO-TETRADEC-12-ENONIC ACID
SynonymsCIGUATOXIN ABC RING FRAGMENT
Systematic Name (OpenEye OEToolkits)n/a
FormulaC16 H24 O8
Molecular Weight344.357
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)CC2OC1C(O)C3OCC=CCC3OC1CC2OCOC
SMILESCACTVS3.341COCO[CH]1C[CH]2O[CH]3CC=CCO[CH]3[CH](O)[CH]2O[CH]1CC(O)=O
SMILESOpenEye OEToolkits1.5.0COCOC1CC2C(C(C3C(O2)CC=CCO3)O)OC1CC(=O)O
Canonical SMILESCACTVS3.341 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 SMILESOpenEye OEToolkits1.5.0 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
InChIInChI1.03 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
InChIKeyInChI1.03 BUTGPEQQPCQQSZ-RQHZCWAZSA-N

Related Resource References

Resource NameReference
PubChem 49866598
ChEBI CHEBI:49465