Standard Compound Records

Database Entry: cq_17370

2D-Structure

3D-Structure

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Basic Information

Name:trans-trans-Muconic acid
Synonyms:trans-trans-Muconic acid;(2E,4E)-2,4-Hexadienedioate;(2E,4E)-2,4-Hexadienedioic acid;(E,E)-2,4-Hexadienedioate;(E,E)-2,4-Hexadienedioic acid;(E,E)-Muconate;(E,E)-Muconic acid;1,3-Butadiene-1,4-dicarboxylate;1,3-Butadiene-1,4-dicarboxylic acid;2,4-Hexadienedioate;2,4-Hexadienedioic acid;Hexa-2,4-dienedioate;Hexa-2,4-dienedioic acid;MUCONIC ACID;trans-trans-Muconate;(2E,4E)-hexa-2,4-dienedioic acid
Molecular Weight:142.10944
Formula:C6H6O4
CAS:3588-17-8
Isomeric SMILES:[H]OC(=O)\C([H])=C([H])\C([H])=C(/[H])C(=O)O[H]
Canonical SMILES:
InChI:InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1+,4-2+
Experimental Water Solubility:0.2 mg/mL at 15 oC [MERCK INDEX (1996)]
Predicted Water Solubility:3.33 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.67 [Predicted by ALOGPS]; -0.144 [Predicted by PubChem via XLOGP]; -0.20 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:5356793
ChemIDplus:
CHEBI:
HMDB:|HMDB02349||HMDB06331|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00435 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O9515,177N_AN_AN_AN_A
2O10516,297N_AN_AN_AN_A
3O741587N_AN_AN_AN_A
4O8416107N_AN_AN_AN_A
5C41589,7,1355170.5N_AN_AN_A
6C416810,8,1465170.5N_AN_AN_A
7C313715,11,533117.5N_AN_AN_A
8C314716,12,643117.5N_AN_AN_A
9C311613,12,311147.0N_AN_AN_A
10C312614,11,421147.0N_AN_AN_A
11H119N_AN_A12.55N_AN_AN_A
12H2110N_AN_A12.55N_AN_AN_A
13H5313N_AN_A6.07N_AN_AN_A
14H6314N_AN_A6.07N_AN_AN_A
15H3211N_AN_A7.47N_AN_AN_A
16H4212N_AN_A7.47N_AN_AN_A

Mass Spectra related

C12N14 Mass data:142.026608681
C13N14 Mass data:148.046737708
C12N15 Mass data:142.026608681
C13N15 Mass data:148.046737708

Miscellanea

Order_Status:DONE
Organism:hsa
Location:
Isomer:
Salt:
Data Source:hmdb
Similar Structure:|cq_02162||cq_01528|
Comments: