Standard Compound Records

Database Entry: cq_01033

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Hippurate;Hippuric acid;N-Benzoylglycine;Benzoylaminoacetic acid
Synonyms:Hippurate;Hippuric acid;N-Benzoylglycine;Benzoylaminoacetic acid;140480-84-8;21251-67-2;4-09-00-00778 (Beilstein Handbook Reference);495-69-2;532-93-4;532-94-5;583-10-8;66407-11-2;AI3-01062;Acetic acid, (benzoylamino)-;Acido ippurico [Italian];BRN 1073987;Benzamidoacetic acid;Benzamidoessigsaeure;Benzoylaminoessigsaeure;Benzoylglycine;EINECS 207-806-3;Glycine, N-benzoyl-;HIPPURIC ACID;Hippursaeure;N-Benzoyl-glycin;NSC 9982;Phenylcarbonylaminoacetic acid;2-benzamidoacetic acid;2-benzamidoethanoic acid;HMDB00714;;(benzoylamino)-Acetate;(benzoylamino)-Acetic acid;2-Benzamidoacetate;Benzamidoacetate;Phenylcarbonylaminoacetate
Molecular Weight:179.17266
Formula:C9H9NO3
CAS:140480-84-8;21251-67-2;495-69-2;532-93-4;532-94-5;583-10-8;66407-11-2
Isomeric SMILES:C1=CC=C(C=C1)C(=O)NCC(=O)O
Canonical SMILES:C1=CC=C(C=C1)C(=O)NCC(=O)O
InChI:InChI=1/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
Experimental Water Solubility:3.75 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:1.16 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.31 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.24 [Predicted by ALOGPS]; -1.4 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01586
PubChem SID:153588
PubChem CID:464
ChemIDplus:000495692
CHEBI:18089
HMDB:|HMDB00714|
PDB Component ID:
MetaCyc ID:|CPD-425|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00378 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00714||

HMDB_EXPERIMENTAL_CNMR: HMDB00714||

HMDB_EXPERIMENTAL_HSQC: HMDB00714||

HMDB_PREDICTED_HNMR: HMDB00714 ||

HMDB_PREDICTED_CNMR: HMDB00714 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1H8622N_AN_A3.84N_AN_AN_A
2H9622N_AN_A3.84N_AN_AN_A
3C3161317,18,311132.0N_AN_A131.4
4C3171416,19,422129.0N_AN_A128.3
5C3181416,20,532129.0N_AN_A128.3
6C3191517,21,644127.5N_AN_A127.2
7C3201518,21,754127.5N_AN_A127.2
8C4211619,20,1577134.0N_AN_A133.8
9C4151221,13,1199168.0N_AN_A167.0
10C4141122,10,1288173.0N_AN_A171.4
11C222178,9,14,136643.4N_AN_A41.3
12N131015,22,21010N_AN_AN_AN_A
13O118151313N_AN_AN_AN_A
14O107141111N_AN_AN_AN_A
15O12914,11211N_AN_AN_AN_A
16H3316N_AN_A7.7N_AN_AN_A
17H4417N_AN_A7.54N_AN_AN_A
18H5418N_AN_A7.54N_AN_AN_A
19H6519N_AN_A7.86N_AN_AN_A
20H7520N_AN_A7.86N_AN_AN_A
21H2213N_AN_A8.14N_AN_AN_A
22H1112N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00714||

C12N14 Mass data:179.05824316
C13N14 Mass data:188.088436701
C12N15 Mass data:180.055278054
C13N15 Mass data:189.085471594

Miscellanea

Order_Status:DONE
Organism:atc; atu; ava; bbr; bja; bma; bpe; bps; bsu; bur; cbu; cgb; cgl; cje; cjk; cjr; cvi; dar; eba; eca; egma; ehvu; eles; estu; map; mlo; mpe; nwi; pfo; psb; psp; pst; reu; rpa; rso; sil; sme; tfu; zmo; hsa; aav; aba; ade; ajs; art; azo; bam; bch; bcn; bpm; bte; bxe; cch; csa; dde; eci; ftl; jan; ko; mkm; mmc; mmr; mva; nar; nca; nha; nmu; pat; pde; pin; plt; pna; pol; ret; rfr; rle; rme; rpb; rpc; rpd; rpe; rru; rsp; rxy; sab; sal; sde; sdn; sfr; sgl; sit; syd; sye; tcx; avar240292; bhal86665; bjap224911; bmal243160; bpse28450; bsub1423; cbur227377; cglu196627-1; cglu196627; cjej192222; cjej195099; cvio243365; gkau235909; hinf71421; mlot381; mpen28227; nmul323848; nwin323098; oihe182710; reut264198; rpal258594; saur158878; saur158879; saur196620; save227882; sepi176280; smel382; spne1313; spom246200; ssp1131-1; ssp1131; tcru317025; zmob264203; acr; afm; amt; ani; aor; bml; bmn; bmv; bvi; cbe; cjd; cjj; csc; ecv; ent; mgi; mjl; mms; mmw; mpt; oan; pau; pnu; ppf; pvi; rde; rrs; rsh; rsq; slo; smd; swi; tet; vei; xau
Location:Fridge C UW Box 2 E7
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: