Mrv1718001051816582D          

 24 23  0  0  0  0            999 V2000
   -4.1250   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  3  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
 11 12  1  0  0  0  0
 12  4  2  0  0  0  0
 13 11  2  0  0  0  0
 14  2  1  0  0  0  0
 15  2  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18  1  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  2  0  0  0  0
  7 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05974

> <DATABASE_NAME>
drugbank

> <SMILES>
C\C(\C=C\C=C(/C)C(O)=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+

> <INCHI_KEY>
PANKHBYNKQNAHN-MQQNZMFNSA-N

> <FORMULA>
C20H24O4

> <MOLECULAR_WEIGHT>
328.408

> <EXACT_MASS>
328.167459253

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.06816135622621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.400203230666667

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.007625110162146

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.405565118834184

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
103.79679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
crocetin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05974

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Transcrocetinate

> <SYNONYMS>
8,8'-diapo-8,8'-carotenedioic acid; 8,8'-diapo-ψ,ψ-carotenedioic acid; 8,8'-diapocarotenedioic acid; Crocetin; trans-crocetin

> <SALTS>
Transcrocetinate sodium

$$$$