Mrv1652309272019172D          

 14 14  0  0  0  0            999 V2000
10001.055910000.4128    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.7701 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.055910001.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.484410000.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7701 9999.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.192710000.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4755 9999.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1927 9998.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.338610000.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.624110000.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9096 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9095 9999.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6240 9998.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3386 9999.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  6  7  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000291

> <DATABASE_NAME>
bmdb

> <SMILES>
COC1=C(O)C=CC(=C1)[C@H](O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1

> <INCHI_KEY>
CGQCWMIAEPEHNQ-QMMMGPOBSA-N

> <FORMULA>
C9H10O5

> <MOLECULAR_WEIGHT>
198.1727

> <EXACT_MASS>
198.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.45199272440707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.43459905733333315

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.913823964089037

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.113631257291667

> <JCHEM_PKA_STRONGEST_BASIC>
-4.128024057113833

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
47.14790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-hydroxy(4-hydroxy-3-methoxyphenyl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000291

> <GENERIC_NAME>
Vanillylmandelic acid

> <SYNONYMS>
(4-Hydroxy-3-methoxyphenyl)glycolate; (4-Hydroxy-3-methoxyphenyl)glycolic acid; 3-methoxy-4-hydroxy-mandelic acid; 3-Methoxy-4-hydroxymandelate; 3-methoxy-4-hydroxymandelic acid; 3-Methoxy-4-hydroxyphenylhydroxyacetate; 3-Methoxy-4-hydroxyphenylhydroxyacetic acid; 4'-Hydroxy-3'-methoxymandelate; 4'-Hydroxy-3'-methoxymandelic acid; 4-hydroxy 3-methoxymandelic acid; 4-Hydroxy-3-methoxy-DL-mandelate; 4-Hydroxy-3-methoxy-DL-mandelic acid; 4-hydroxy-3-methoxy-Mandelate; 4-hydroxy-3-methoxy-Mandelic acid; 4-Hydroxy-3-methoxymandelate; 4-Hydroxy-3-methoxymandelic acid; DL-3-Methoxy-4-hydroxymandelate; DL-3-Methoxy-4-hydroxymandelic acid; DL-4-Hydroxy-3-methoxymandelate; DL-4-Hydroxy-3-methoxymandelic acid; DL-vanillomandelate; DL-vanillomandelic acid; DL-vanillylmandelate; DL-vanillylmandelic acid; HMMA; Hydroxymethoxymandelic acid; Lopac-H-0131; vainillylmandelic acid; Vanillinmandelate; Vanillinmandelic acid; Vanillomandelate; Vanillomandelic acid; vanillyl-mandelic acid; Vanillylmandelate; vanillylmandellic acid; vanillymandelic acid; Vanilmandelate; Vanilmandelic acid; vanilylmandelic acid; vanyl-mandelic acid; vanylmandelic acid; VMA

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