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AB0 : Summary
Code
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AB0
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One-letter code
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X
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Molecule name
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3,7:6,10:9,14-TRIANHYDRO-2,5,11,12,13-PENTADEOXY-4-O-(METHOXYMETHYL)-L-ARABINO-L-ALLO-TETRADEC-12-ENONIC ACID
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Synonyms
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CIGUATOXIN ABC RING FRAGMENT
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Systematic names
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Formula
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C16 H24 O8
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Formal charge
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0
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Molecular weight
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344.357 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(O)CC2OC1C(O)C3OCC=CCC3OC1CC2OCOC |
SMILES
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CACTVS |
3.341 |
COCO[CH]1C[CH]2O[CH]3CC=CCO[CH]3[CH](O)[CH]2O[CH]1CC(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
COCOC1CC2C(C(C3C(O2)CC=CCO3)O)OC1CC(=O)O |
Canonical SMILES
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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
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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 |
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IUPAC InChI | 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 |
IUPAC InChI key | BUTGPEQQPCQQSZ-RQHZCWAZSA-N |
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wwPDB Information |
Atom count
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48 (24 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2006-11-21
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Last modified at
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2021-03-01
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Status
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Released
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Obsoleted
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Not Assigned
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