ISJ

(3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid

Created:	2011-08-29
Last modified:	2020-06-05

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9 entries where ISJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	26
Chiral Atom Count	2
Bond Count	26
Aromatic Bond Count	0

2D diagram of ISJ

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Chemical Component Summary
Name	(3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
Synonyms	Chorismic Acid
Systematic Name (OpenEye OEToolkits)	(3R,4R)-4-oxidanyl-3-(3-oxidanyl-3-oxidanylidene-prop-1-en-2-yl)oxy-cyclohexa-1,5-diene-1-carboxylic acid
Formula	C₁₀ H₁₀ O₆
Molecular Weight	226.183
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C1=CC(O/C(C(=O)O)=C)C(O)C=C1
SMILES	CACTVS	3.370	O[CH]1C=CC(=C[CH]1OC(=C)C(O)=O)C(O)=O
SMILES	OpenEye OEToolkits	1.7.2	C=C(C(=O)O)OC1C=C(C=CC1O)C(=O)O
Canonical SMILES	CACTVS	3.370	O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.2	C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O
InChI	InChI	1.03	InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1
InChIKey	InChI	1.03	WTFXTQVDAKGDEY-HTQZYQBOSA-N

Related Resource References

Resource Name	Reference
PubChem	12039
ChEBI	CHEBI:17333

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