58U

(4S)-4-methyl-2,5,7-trioxoheptanoic acid

Created:	2015-08-25
Last modified:	2024-09-27

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2 entries where 58U is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	23
Chiral Atom Count	1
Bond Count	22
Aromatic Bond Count	0

2D diagram of 58U

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Chemical Component Summary
Name	(4S)-4-methyl-2,5,7-trioxoheptanoic acid
Systematic Name (OpenEye OEToolkits)	(4~{S})-4-methyl-2,5,7-tris(oxidanylidene)heptanoic acid
Formula	C₈ H₁₀ O₅
Molecular Weight	186.162
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(C(CC(C(=O)CC=O)C)=O)=O
SMILES	CACTVS	3.385	C[CH](CC(=O)C(O)=O)C(=O)CC=O
SMILES	OpenEye OEToolkits	2.0.5	CC(CC(=O)C(=O)O)C(=O)CC=O
Canonical SMILES	CACTVS	3.385	C[C@@H](CC(=O)C(O)=O)C(=O)CC=O
Canonical SMILES	OpenEye OEToolkits	2.0.5	C[C@@H](CC(=O)C(=O)O)C(=O)CC=O
InChI	InChI	1.03	InChI=1S/C8H10O5/c1-5(6(10)2-3-9)4-7(11)8(12)13/h3,5H,2,4H2,1H3,(H,12,13)/t5-/m0/s1
InChIKey	InChI	1.03	JDEHLHSRIXMJEO-YFKPBYRVSA-N

Related Resource References

Resource Name	Reference
PubChem	129848404

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