Standard Compound Records

Database Entry: cq_01528

2D-Structure

3D-Structure

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Basic Information

Name:cis,cis-Muconate;cis,cis-Hexadienedioate;cis,cis-2,4-Hexadienedioic acid
Synonyms:cis,cis-Muconate;cis,cis-Hexadienedioate;cis,cis-2,4-Hexadienedioic acid;505-70-4;C02480;hexa-2,4-dienedioic acid
Molecular Weight:142.10944
Formula:C6H6O4
CAS:505-70-4;1119-72-8
Isomeric SMILES:C(=C\C(=O)O)\C=C/C(=O)O
Canonical SMILES:C(=CC(=O)O)C=CC(=O)O
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:200 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:3.49 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.20 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C02480
PubChem SID:5495
PubChem CID:5280518
ChemIDplus:
CHEBI:16508
HMDB:|HMDB06331|
PDB Component ID:
MetaCyc ID:|CIS-CIS-MUCONATE|
UM-BBD ID:|c0586|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C313715,11,533117.5N_AN_AN_A
2C415813,9,755170.5N_AN_AN_A
3C311613,12,311147.0N_AN_AN_A
4O9515,177N_AN_AN_AN_A
5O741587N_AN_AN_AN_A
6C312611,14,421147.0N_AN_AN_A
7C314712,16,643117.5N_AN_AN_A
8C416814,10,865170.5N_AN_AN_A
9O10516,297N_AN_AN_AN_A
10O8416107N_AN_AN_AN_A
11H5313N_AN_A6.0N_AN_AN_A
12H3211N_AN_A6.81N_AN_AN_A
13H119N_AN_A12.55N_AN_AN_A
14H4212N_AN_A6.81N_AN_AN_A
15H6314N_AN_A6.0N_AN_AN_A
16H2110N_AN_A12.55N_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:aci; ava; bcl; bma; bme; bps; bur; cal; cgb; cgl; ddha; dmgr; dncr; epta; map; noc; nwi; pae; pfl; pfo; ppu; rba; reu; rpa; rsp; sil; sme; tth; ajs; atc; atu; bam; bch; bcn; bja; bmb; bmf; bms; bpm; bte; bxe; ccr; dde; eca; jan; ko; mes; mkm; mlo; mmc; msm; pat; pcr; pde; pen; pna; pol; reh; ret; rha; rme; rpb; rpc; rpd; rru; rxy; asp62977; avar240292; bbac264462; bbro518; bfra295405; bhal86665; bjap224911; blic279010; bmal243160; bpar519; bper520; bpse28450; bsui204722; bthe226186; caulo; ceff196164; cglu196627-1; cglu196627; cper1502; ctep194439; ecol83334-1; mlot381; mtbcdc; mtbrv; nfar247156; noce323261; nsp103690; nwin323098; oihe182710; paer287; ppro298386; psp117; reut264198; rpal258594; rsph272943; save227882; sboy300268; sdys300267; sfle198214; smel382; spom246200; sthe292459; tmar2336; tthe300852; vcho243277; vpar223926; vvul216895; ypes187410; zmob264203; afm; bbt; bml; bmn; bmv; bpd; bpl; bra; bvi; ftw; hbu; hne; mbb; mgi; mjl; pap; pau; rde; sen; swi; vei; xau; hsa
Location:Fridge C UW Box 3 B5
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd;hmdb
Similar Structure:|cq_02162||cq_17370|
Comments: