Standard Compound Records

Database Entry: cq_00958

2D-Structure

3D-Structure

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Basic Information

Name:Tropate;Tropic acid;alpha-(Hydroxymethyl)phenylacetic acid
Synonyms:Tropate;Tropic acid;alpha-(Hydroxymethyl)phenylacetic acid;(1)-(Hydroxymethyl)phenylacetic acid;2-Phenylhydracrylic acid;28845-94-5;529-64-6;552-63-6;Benzeneacetic acid, alpha-(hydroxymethyl)-;EINECS 208-465-3;EINECS 209-020-6;Hydracrylic acid, 2-phenyl-;Hydratropic acid, beta-hydroxy-;NSC 20990;alpha-(Hydroxymethyl)benzeneacetic acid;alpha-Toluic acid, alpha-(hydroxymethyl)-;3-hydroxy-2-phenyl-propanoic acid
Molecular Weight:166.1739
Formula:C9H10O3
CAS:28845-94-5;529-64-6;552-63-6;529-64-6 552-63-6
Isomeric SMILES:C1=CC=C(C=C1)C(CO)C(=O)O
Canonical SMILES:C1=CC=C(C=C1)C(CO)C(=O)O
InChI:InChI=1/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
Experimental Water Solubility:1.95E+004 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:10.25 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.77 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.77 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C01456
PubChem SID:213289
PubChem CID:10726
ChemIDplus:000552636
CHEBI:30765
HMDB:
PDB Component ID:
MetaCyc ID:|TROPATE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00404 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3141115,16,311127.5N_AN_AN_A
2C3151214,17,422129.0N_AN_AN_A
3C3161214,18,532129.0N_AN_AN_A
4C3171315,20,644129.5N_AN_AN_A
5C3181316,20,754129.5N_AN_AN_A
6C2211622,13,8,96663.9N_AN_AN_A
7C4201517,18,2277135.5N_AN_AN_A
8C3221721,20,19,108857.7N_AN_AN_A
9C4191422,12,1199177.5N_AN_AN_A
10O131021,21010N_AN_AN_AN_A
11O12919,11111N_AN_AN_AN_A
12O118191211N_AN_AN_AN_A
13H8621N_AN_A3.965N_AN_AN_A
14H9621N_AN_A4.215N_AN_AN_A
15H10722N_AN_A3.73N_AN_AN_A
16H3314N_AN_A7.26N_AN_AN_A
17H4415N_AN_A7.35N_AN_AN_A
18H5416N_AN_A7.35N_AN_AN_A
19H6517N_AN_A7.12N_AN_AN_A
20H7518N_AN_A7.12N_AN_AN_A
21H2213N_AN_A4.78N_AN_AN_A
22H1112N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:166.062994187
C13N14 Mass data:175.093187728
C12N15 Mass data:166.062994187
C13N15 Mass data:175.093187728

Miscellanea

Order_Status:DONE
Organism:map; ko; mace188937; meta; stok111955
Location:Fridge C UW Box 2 B2
Isomer:
Salt:
Data Source:kegg;biocyc
Similar Structure:
Comments: