Standard Compound Records

Database Entry: cq_01623

2D-Structure

3D-Structure

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Basic Information

Name:6-Carboxyhexanoate;Pimelate;Pimelic acid;Heptanedioic acid
Synonyms:6-Carboxyhexanoate;Pimelate;Pimelic acid;Heptanedioic acid;1,5-Pentanedicarboxylic acid;111-16-0;4-02-00-02003 (Beilstein Handbook Reference);BRN 1210024;EINECS 203-840-8;Heptandioic acid;Heptane-1,7-dioic acid;NSC 30112;PIMELIC ACID;Pileric acid;pimelic acid;heptanedioic acid;HMDB00857;;1,7-Heptanedioate;1,7-Heptanedioic acid;Heptandioate;Heptane-1,7-dioate;Heptanedioate;Pilerate
Molecular Weight:160.16778
Formula:C7H12O4
CAS:111-16-0
Isomeric SMILES:C(CCC(=O)O)CCC(=O)O
Canonical SMILES:C(CCC(=O)O)CCC(=O)O
InChI:InChI=1/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
Experimental Water Solubility:50.0 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:13 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.61 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.52 [Predicted by ALOGPS]; 0.6 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C02656
PubChem SID:151220
PubChem CID:385
ChemIDplus:000111160
CHEBI:
HMDB:|HMDB00857|
PDB Component ID:|PML|
MetaCyc ID:|CPD-205|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00437 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00857||

HMDB_EXPERIMENTAL_HSQC: HMDB00857||

HMDB_PREDICTED_HNMR: HMDB00857 ||

HMDB_PREDICTED_CNMR: HMDB00857 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O15617,188N_AN_AN_AN_A
2C417715,19,1366177.5N_AN_A175.8
3C219817,21,3,44436.1N_AN_A33.8
4C221919,23,7,82224.4N_AN_A25.0
5C2231021,22,11,121128.4N_AN_A29.2
6C222923,20,9,103224.4N_AN_A25.0
7C220822,18,5,65436.1N_AN_A33.8
8C418720,16,1476177.5N_AN_A175.8
9O16618,2108N_AN_AN_AN_A
10O14518118N_AN_AN_AN_A
11O1351798N_AN_AN_AN_A
12H3219N_AN_A2.23N_AN_AN_A
13H4219N_AN_A2.23N_AN_AN_A
14H7321N_AN_A1.56N_AN_AN_A
15H8321N_AN_A1.56N_AN_AN_A
16H11423N_AN_A1.29N_AN_AN_A
17H12423N_AN_A1.29N_AN_AN_A
18H9322N_AN_A1.56N_AN_AN_A
19H10322N_AN_A1.56N_AN_AN_A
20H5220N_AN_A2.23N_AN_AN_A
21H6220N_AN_A2.23N_AN_AN_A
22H1115N_AN_A12.35N_AN_AN_A
23H2116N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00857||

C12N14 Mass data:160.073558874
C13N14 Mass data:167.097042738
C12N15 Mass data:160.073558874
C13N15 Mass data:167.097042738

Miscellanea

Order_Status:DONE
Organism:aae; bja; bld; bli; bsu; cdi; map; mja; mmp; sac; sam; sar; sas; sau; sav; sep; ser; tth; hsa; bxe; ko; pca; reh; saa; sab; aaeo63363; asp62977; bbro518; bjap224911; blic279010; bpar519; bper520; bsub1423; frant; hpy; mjan243232; mmar267377; paer287; pcar338963; phor53953; rcon781; rpro782; rtyp257363; saur158878; saur158879; saur282458; saur282459; saur93062; save227882; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; spne1313; spne170187; spom246200; spyo295319; stok111955; taci2303; tvol50339; twhi203267; uure2130; wpip955; bay; bbt; mae; mmq; mmz; mvn; sah; saj; sao; sen
Location:Fridge C UW Box 3 D5
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:
Comments: