Standard Compound Records

Database Entry: cq_10587

2D-Structure

3D-Structure

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Basic Information

Name:3-Hexenedioic acid
Synonyms:(E)-3-Hexenedioic acid;trans-b-Hydromuconic acid;trans-2-Butene-1,4-dicarboxylic acid;trans-3-Hexenedioic acid;Hex-3-enedioic acid;4436-74-2;EINECS 224-648-0;hex-3-enedioic acid;HMDB00393;
Molecular Weight:144.12532
Formula:C6H8O4
CAS:29311-53-3;4436-74-2
Isomeric SMILES:C(C=CCC(=O)O)C(=O)O
Canonical SMILES:C(C=CCC(=O)O)C(=O)O
InChI:InChI=1/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+
Experimental Water Solubility:17 mg/mL [HMP experimental]
Predicted Water Solubility:10.9 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.29 [Predicted by ALOGPS]; -0.1 [Predicted by PubChem via XLOGP]; 0.01 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:684776
PubChem CID:107550
ChemIDplus:004436742
CHEBI:
HMDB:|HMDB00393|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|trans_3_hexenedioic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00616 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00393||

HMDB_EXPERIMENTAL_HSQC: HMDB00393||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O12516,297N_AN_AN_AN_A
2O11515,177N_AN_AN_AN_A
3O10416107N_AN_AN_AN_A
4O941587N_AN_AN_AN_A
5C217815,13,5,63340.2N_AN_AN_A
6C218816,14,7,84340.2N_AN_AN_A
7C416712,10,1865171.5N_AN_AN_A
8C415711,9,1755171.5N_AN_AN_A
9C313617,14,311129.0N_AN_AN_A
10C314618,13,421129.0N_AN_AN_A
11H1111N_AN_A12.35N_AN_AN_A
12H2112N_AN_A12.35N_AN_AN_A
13H5317N_AN_A2.9N_AN_AN_A
14H6317N_AN_A2.9N_AN_AN_A
15H7318N_AN_A2.9N_AN_AN_A
16H8318N_AN_A2.9N_AN_AN_A
17H3213N_AN_A5.86N_AN_AN_A
18H4214N_AN_A5.86N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00393||

C12N14 Mass data:144.042258745
C13N14 Mass data:150.062387772
C12N15 Mass data:144.042258745
C13N15 Mass data:150.062387772

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 6 H6
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: