Standard Compound Records

Database Entry: cq_01395

2D-Structure

3D-Structure

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Basic Information

Name:(E)-Glutaconate;trans-Glutaconate;trans-Glutaconic acid;Glutaconic acid
Synonyms:(E)-Glutaconate;trans-Glutaconate;trans-Glutaconic acid;Glutaconic acid;1724-02-3;2-Pentenedioic acid;EINECS 217-027-0;Pent-2-ene-1,5-dioic acid;pent-2-enedioic acid;HMDB00620;HMDB01657;;(E)-2-Pentenedioate;(E)-2-Pentenedioic acid;(E)-Glutaconic acid;1,3-Propenedicarboxylate;1,3-Propenedicarboxylic acid;1-Propene-1,3-dicarboxylate;1-Propene-1,3-dicarboxylic acid;Pentenedioate;Pentenedioic acid;glutaconate
Molecular Weight:130.09874
Formula:C5H6O4
CAS:1724-02-3;628-48-8
Isomeric SMILES:C(C=CC(=O)O)C(=O)O
Canonical SMILES:C(C=CC(=O)O)C(=O)O
InChI:InChI=1/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+
Experimental Water Solubility:837 mg/mL [HMP experimental]
Predicted Water Solubility:18.5 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.06 [Predicted by ALOGPS]; -0.3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C02214
PubChem SID:216641
PubChem CID:74406
ChemIDplus:001724023
CHEBI:15670
HMDB:|HMDB00620||HMDB01657|
PDB Component ID:
MetaCyc ID:|GLUTACONATE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00385 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00620||

HMDB_EXPERIMENTAL_HSQC: HMDB00620||

HMDB_PREDICTED_HNMR: HMDB00620 ||

HMDB_PREDICTED_CNMR: HMDB00620 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2151413,14,5,63339.9N_AN_AN_A
2C3131215,11,411146.0N_AN_AN_A
3C3111013,12,322122.0N_AN_AN_A
4C4121111,7,944170.5N_AN_AN_A
5O761266N_AN_AN_AN_A
6O9812,176N_AN_AN_AN_A
7C4141315,8,1055171.5N_AN_AN_A
8O871488N_AN_AN_AN_A
9O10914,298N_AN_AN_AN_A
10H5515N_AN_A2.9N_AN_AN_A
11H6515N_AN_A2.9N_AN_AN_A
12H4413N_AN_A7.35N_AN_AN_A
13H3311N_AN_A6.14N_AN_AN_A
14H119N_AN_A12.55N_AN_AN_A
15H2210N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00620|| HMDB01657||

C12N14 Mass data:130.026608681
C13N14 Mass data:135.04338287
C12N15 Mass data:130.026608681
C13N15 Mass data:135.04338287

Miscellanea

Order_Status:DONE
Organism:hsa; aful2234; bjap224911; fnuc190304; rpal258594; ssol2287; xaxo190486; xcam314565
Location:Fridge C UW Box 2 J6
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: