Standard Compound Records

Database Entry: cq_00577

2D-Structure

3D-Structure

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Basic Information

Name:3-Oxoadipate;3-Oxoadipic acid;3-Keto-adipate
Synonyms:3-Oxoadipate;3-Oxoadipic acid;3-Keto-adipate;3-Ketoadipic;689-31-6;BETA-KETOADIPIC ACID;Hexanedioic acid, 3-oxo-;NSC 18511;beta-Ketoadipate;beta-Oxoadipic acid;3-oxoadipic acid;3-oxohexanedioic acid;HMDB00398;;3-Ketoadipate;3-Ketoadipic acid;3-Oxohexanedioate;b-Ketoadipate;b-Ketoadipic acid;b-Oxoadipate;b-Oxoadipic acid;3-oxo-Hexanedioic acid
Molecular Weight:160.12472
Formula:C6H8O5
CAS:689-31-6
Isomeric SMILES:C(CC(=O)O)C(=O)CC(=O)O
Canonical SMILES:C(CC(=O)O)C(=O)CC(=O)O
InChI:InChI=1/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)
Experimental Water Solubility:
Predicted Water Solubility:37.7 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.63 [Predicted by ALOGPS]; -0.7 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00846
PubChem SID:156053
PubChem CID:93
ChemIDplus:000689316
CHEBI:15775
HMDB:|HMDB00398|
PDB Component ID:
MetaCyc ID:|3-KETO-ADIPATE|
UM-BBD ID:|c0100|
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HSQC: HMDB00398||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4161319,17,1144206.5N_AN_AN_A
2C2191616,18,7,81136.5N_AN_AN_A
3C2171416,14,3,43350.8N_AN_AN_A
4O1181677N_AN_AN_AN_A
5C2181519,15,5,62229.9N_AN_AN_A
6C4141117,12,966171.5N_AN_AN_A
7C4151218,13,1055177.5N_AN_AN_A
8O12914,11010N_AN_AN_AN_A
9O96141110N_AN_AN_AN_A
10O131015,288N_AN_AN_AN_A
11O1071598N_AN_AN_AN_A
12H7519N_AN_A2.72N_AN_AN_A
13H8519N_AN_A2.72N_AN_AN_A
14H3317N_AN_A3.39N_AN_AN_A
15H4317N_AN_A3.39N_AN_AN_A
16H5418N_AN_A2.51N_AN_AN_A
17H6418N_AN_A2.51N_AN_AN_A
18H1112N_AN_A12.35N_AN_AN_A
19H2213N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:160.037173367
C13N14 Mass data:166.057302394
C12N15 Mass data:160.037173367
C13N15 Mass data:166.057302394

Miscellanea

Order_Status:DONE
Organism:aci; atc; atu; bba; bbr; bce; bcz; bja; bma; bmb; bme; bms; bpa; bpe; bps; btk; bur; cal; ccr; cef; cgb; cgl; cps; cvi; dmgr; dncr; egma; emtr; etae; hma; map; mbo; mlo; pae; pfl; ppu; psb; psp; pst; reu; rpa; rso; rsp; sai; sco; sil; sma; sme; sso; sth; sto; tfu; tth; xac; xcb; xcc; xcv; xoo; zmo; hsa; aau; aav; ajs; art; bam; bch; bcn; bmf; bpm; bte; btl; bxe; gbe; ko; mes; mkm; mmc; msm; mva; nca; nwi; pcr; pde; pen; pfo; pna; pol; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; aful2234; anae240017; asp62977; babo262698; bbac264462; bbro518; bfra295405; bhal86665; bjap224911; blic279010; bmal243160; bmel359391; bpar519; bper520; bpse28450; bsui204722; bthe226186; caulo; cbur227377; ceff196164; cglu196627-1; cglu196627; cjej195099; cper1502; ctep194439; cvio243365; daro159087; ddes207559; ecan269484; ecol83334-1; gmet269799; gsul35554; hinf71421; hmar272569; hpy; laci272621; lint189518; llac1360; lpla220668; lpne272624; mace188937; mlep1769; mlot381; mmar267377; mtbcdc; mtbrv; mthe187420; neur228410; nfar247156; nmul323848; noce323261; nsp103690; nwin323098; oihe182710; paer287; parc259536; pmar74547; ppro298386; psp117; ptor263820; rcon781; reut264198; rfel315456; rsph272943; rtyp257363; save227882; sboy300268; scoe1902; sdys300267; sent90370; sfle198214; smel382; sone211586; spom246200; ssol2287; ssp1131; sthe292459; tden292415; tmar2336; tthe300852; vcho243277; vcho; vpar223926; vvul216895; wsp80849; xaxo190486; xcam314565; ypes187410; ypes632; ypse273123; zmob264203; acr; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; dsy; dtni; hne; jan; mbb; mgi; mjl; mpt; nha; oan; pap; pau; pic; pnu; ppf; rpd; rxy; sen; sit; smd; swi; vei; xau; xom
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc;um-bbd
Similar Structure:
Comments: