Myrcene (3-Hydroxy, 10-carboxylic acid)
  Mrv2104 06072104282D          

 13 12  0  0  0  0            999 V2000
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001006

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)=CCCC(O)(C=C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H16O3/c1-4-10(13,9(11)12)7-5-6-8(2)3/h4,6,13H,1,5,7H2,2-3H3,(H,11,12)

> <INCHI_KEY>
LNVCRVBAADGZJE-UHFFFAOYNA-N

> <FORMULA>
C10H16O3

> <MOLECULAR_WEIGHT>
184.235

> <EXACT_MASS>
184.109944375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9980117216134391

> <JCHEM_AVERAGE_POLARIZABILITY>
20.182838950312515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethenyl-2-hydroxy-6-methylhept-5-enoic acid

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
2.073046241666666

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.527490093575821

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.299406499695042

> <JCHEM_PKA_STRONGEST_BASIC>
-4.107863275221464

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
51.6928

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethenyl-2-hydroxy-6-methylhept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$