Mrv1718001051817012D          

 26 23  0  0  0  0            999 V2000
   -4.3902   -1.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152   -0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902   -0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347    2.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    2.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2722    1.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    1.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222    1.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277   -1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1527   -1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -1.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8027   -1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8027   -2.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6277   -2.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2722    3.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    3.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902   -3.2777    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0973    3.1525    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6277    2.7991    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -4.2429   -3.8670    0.0000 Na  0  3  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  CHG  4  23  -1  24  -1  25   1  26   1
M  END
> <DATABASE_ID>
DBSALT002610

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].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/C20H24O4.2Na/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);;/q;2*+1/p-2/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+;;

> <INCHI_KEY>
RMDMBHQVNHQDDD-VFWKRBOSSA-L

> <FORMULA>
C20H22Na2O4

> <MOLECULAR_WEIGHT>
372.372

> <EXACT_MASS>
372.13134775

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.13358675565601

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
4.400203230666667

> <ALOGPS_LOGS>
-4.37

> <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>
80.26

> <JCHEM_REFRACTIVITY>
125.471

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium crocetin(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002610

> <NAME>
Transcrocetinate sodium

> <DRUG_DRUGBANK_ID>
DB05974

> <DRUG_NAME>
Transcrocetinate

> <CAS_NUMBER>
591230-99-8

> <UNII>
YP57637WMX

$$$$