Standard Compound Records

Database Entry: cq_04971

2D-Structure

3D-Structure

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Basic Information

Name:Suberic acid;Cork acid;1,8-Octanedioic acid;Octanedioic acid;1,6-Hexanedicarboxylic acid
Synonyms:Suberic acid;Cork acid;1,8-Octanedioic acid;Octanedioic acid;1,6-Hexanedicarboxylic acid;505-48-6;AI3-52672;EINECS 208-010-9;Hexamethylenedicarboxylic acid;NSC 25952;SUBERIC ACID;suberic acid;octanedioic acid;HMDB00893;;1,6-Dicarboxyhexane;1,6-Hexanedicarboxylate;1,8-Octanedioate;Hexamethylenedicarboxylate;Octane-1,8-dioate;Octane-1,8-dioic acid;Octanedioate;Suberate
Molecular Weight:174.19436
Formula:C8H14O4
CAS:505-48-6
Isomeric SMILES:C(CCCC(=O)O)CCC(=O)O
Canonical SMILES:C(CCCC(=O)O)CCC(=O)O
InChI:InChI=1/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
Experimental Water Solubility:11.9 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:5.71 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.00 [Predicted by ALOGPS]; 1.1 [Predicted by PubChem via XLOGP]; 1.21 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C08278
PubChem SID:153742
PubChem CID:10457
ChemIDplus:000505486
CHEBI:
HMDB:|HMDB00893|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|suberic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00494 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00893||

HMDB_EXPERIMENTAL_HSQC: HMDB00893||

HMDB_PREDICTED_HNMR: HMDB00893 ||

HMDB_PREDICTED_CNMR: HMDB00893 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O17619,199N_AN_AN_AN_A
2C419717,21,1577177.5N_AN_AN_A
3C221819,23,3,45536.1N_AN_AN_A
4C223921,25,7,83324.7N_AN_AN_A
5C2251023,26,11,121128.7N_AN_AN_A
6C2261025,24,13,142128.7N_AN_AN_A
7C224926,22,9,104324.7N_AN_AN_A
8C222824,20,5,66536.1N_AN_AN_A
9C420722,18,1687177.5N_AN_AN_A
10O18620,2119N_AN_AN_AN_A
11O16520129N_AN_AN_AN_A
12O15519109N_AN_AN_AN_A
13H3221N_AN_A2.23N_AN_AN_A
14H4221N_AN_A2.23N_AN_AN_A
15H7323N_AN_A1.56N_AN_AN_A
16H8323N_AN_A1.56N_AN_AN_A
17H11425N_AN_A1.29N_AN_AN_A
18H12425N_AN_A1.29N_AN_AN_A
19H13426N_AN_A1.29N_AN_AN_A
20H14426N_AN_A1.29N_AN_AN_A
21H9324N_AN_A1.56N_AN_AN_A
22H10324N_AN_A1.56N_AN_AN_A
23H5222N_AN_A2.23N_AN_AN_A
24H6222N_AN_A2.23N_AN_AN_A
25H1117N_AN_A12.35N_AN_AN_A
26H2118N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00893||

C12N14 Mass data:174.089208938
C13N14 Mass data:182.11604764
C12N15 Mass data:174.089208938
C13N15 Mass data:182.11604764

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 5 I7
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: