Standard Compound Records

Database Entry: cq_03441

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Adipate;Hexanedioate;Hexan-1,6-dicarboxylate
Synonyms:Adipate;Hexanedioate;Hexan-1,6-dicarboxylate;1,4-Butanedicarboxylic acid;1,6-Hexanedioic acid;124-04-9;22322-28-7;23311-84-4;25666-61-9;3385-41-9;4-02-00-01956 (Beilstein Handbook Reference);7486-38-6;7486-39-7;ADIPIC ACID;AI3-03700;Acide adipique [French];Acifloctin;Acinetten;Adilactetten;Adipinic acid;Adipinsaure [German];BRN 1209788;CCRIS 812;EINECS 204-673-3;FEMA No. 2011;FEMA Number 2011;HSDB 188;Hexanedioic acid;Kyselina adipova [Czech];Molten adipic acid;NSC 7622;adipic acid;hexanedioic acid;HMDB00448;;1,6-Hexanedioate;Adi-pure;Adipinate;Kyselina adipova;Molten adipate
Molecular Weight:146.1412
Formula:C6H10O4
CAS:124-04-9;22322-28-7;23311-84-4;25666-61-9;3385-41-9;7486-38-6;7486-39-7
Isomeric SMILES:C(CCC(=O)O)CC(=O)O
Canonical SMILES:C(CCC(=O)O)CC(=O)O
InChI:InChI=1/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
Experimental Water Solubility:30.8 mg/mL at 34 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:33.3 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.08 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.13 [Predicted by ALOGPS]; 0 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C06104
PubChem SID:173328
PubChem CID:196
ChemIDplus:000124049
CHEBI:30832
HMDB:|HMDB00448|
PDB Component ID:
MetaCyc ID:|ADIPATE|
UM-BBD ID:|c0123|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00306 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00448||

HMDB_EXPERIMENTAL_CNMR: HMDB00448||

HMDB_EXPERIMENTAL_HSQC: HMDB00448||

HMDB_PREDICTED_HNMR: HMDB00448 ||

HMDB_PREDICTED_CNMR: HMDB00448 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O13515,177N_AN_AN_AN_A
2C415613,17,1155177.5N_AN_A175.9
3C217715,19,3,43335.8N_AN_A34.7
4C219817,20,7,81124.1N_AN_A25.4
5C220819,18,9,102124.1N_AN_A25.4
6C218720,16,5,64335.8N_AN_A34.7
7C416618,14,1265177.5N_AN_A175.9
8O14516,297N_AN_AN_AN_A
9O12416107N_AN_AN_AN_A
10O1141587N_AN_AN_AN_A
11H3217N_AN_A2.23N_AN_AN_A
12H4217N_AN_A2.23N_AN_AN_A
13H7319N_AN_A1.56N_AN_AN_A
14H8319N_AN_A1.56N_AN_AN_A
15H9320N_AN_A1.56N_AN_AN_A
16H10320N_AN_A1.56N_AN_AN_A
17H5218N_AN_A2.23N_AN_AN_A
18H6218N_AN_A2.23N_AN_AN_A
19H1113N_AN_A12.35N_AN_AN_A
20H2114N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00448||

C12N14 Mass data:146.057908809
C13N14 Mass data:152.078037836
C12N15 Mass data:146.057908809
C13N15 Mass data:152.078037836

Miscellanea

Order_Status:DONE
Organism:aci; afu; ban; bar; bat; bbr; bca; bce; bcl; bcz; bja; bma; bpe; bps; btk; bur; ccr; cdi; cef; cgl; chy; cjk; cvi; dame; dar; dbmo; dcin; dfru; dmgr; dncr; dtni; dyli; eath; ecsi; egar; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; etae; evvi; ezma; ftu; gka; gox; gsu; hma; hsa; ilo; map; mbo; mle; mlo; mma; mmu; mpa; mtc; mtu; nfa; nph; pae; pai; par; pfl; pha; ppu; psb; psp; pst; pto; pub; rba; reu; rno; rpa; rso; sai; sco; sil; sma; sme; sso; sth; sto; tth; ttj; vpa; aau; abo; ape; bpm; bte; btl; bxe; eci; emte; espu; fal; fra; ftf; gbe; gfo; gme; hne; ko; mav; msm; nwi; pen; pfo; pol; reh; rfr; rha; rle; rme; rpb; rpc; syg; asp76114; bjap224911; bmel359391; ddes207559; mace188937; oihe182710; pacn267747; pcar338963; reut264198; tcru317025; afm; bay; bbt; bra; ccv; cha; cmi; dsy; maq; mbb; mpt; nmc; pau; rpd; rpe; sen
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc;um-bbd
Similar Structure:
Comments: drug