3D structure for (2S)-hydroxy(4-hydroxyphenyl)ethanoic acid (DB07896)

439940
  -OEChem-10051721113D

20 20  0     1  0  0  0  0  0999 V2000
   -1.9314   -1.8243   -0.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314    0.3998   -0.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087    1.7000    0.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3064    0.3866   -0.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -0.3439    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501   -0.6108    0.4950 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7786   -0.2895    1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737   -0.1485   -1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337   -0.0396    1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    0.1014   -1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090    0.1558   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573    0.5129    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604   -0.7450    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236   -0.4394    2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -0.1898   -1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091    0.0005    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0932    0.2524   -2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371   -2.0343    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3915    0.4025    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897    2.4144    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07896

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YHXHKYRQLYQUIH-ZETCQYMHSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@](O)(C(O)=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m0/s1

> <INCHI_KEY>
YHXHKYRQLYQUIH-ZETCQYMHSA-N

> <FORMULA>
C8H8O4

> <MOLECULAR_WEIGHT>
168.1467

> <EXACT_MASS>
168.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.003136249515423

> <JCHEM_AVERAGE_POLARIZABILITY>
15.626065833596849

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-hydroxy-2-(4-hydroxyphenyl)acetic acid

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.5922703229999999

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.475213707677849

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3028147671822787

> <JCHEM_PKA_STRONGEST_BASIC>
-4.105652938089659

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
40.6847

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (2S)-hydroxy(4-hydroxyphenyl)ethanoic acid (DB07896)

Structure for (2S)-hydroxy(4-hydroxyphenyl)ethanoic acid (DB07896)