1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;[(1E,7E,9E,11E)-3,6,13-trihydroxy-3-methyl-1-(6-oxo-2,3-dihydropyran-2-yl)trideca-1,7,9,11-tetraen-4-yl] hydrogen phosphate

2.1.2 InChI

InChI=1S/C19H27O9P.Na/c1-19(23,12-11-16-9-7-10-18(22)27-16)17(28-29(24,25)26)14-15(21)8-5-3-2-4-6-13-20;/h2-8,10-12,15-17,20-21,23H,9,13-14H2,1H3,(H2,24,25,26);/q;+1/p-1/b3-2+,6-4+,8-5+,12-11+;

2.1.3 InChI Key

XBUIKNRVGYFSHL-BVOMIPGGSA-M

2.1.4 Canonical SMILES

CC(C=CC1CC=CC(=O)O1)(C(CC(C=CC=CC=CCO)O)OP(=O)(O)[O-])O.[Na+]

2.1.5 Isomeric SMILES

CC(/C=C/C1CC=CC(=O)O1)(C(CC(/C=C/C=C/C=C/CO)O)OP(=O)(O)[O-])O.[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Chembl2107391

2. Schembl21408783

3. Bdbm50451451

2.3 Create Date

2007-11-13

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₆NaO₉P
Molecular Weight	452.4 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	11
Exact Mass	452.12121368 g/mol
Monoisotopic Mass	452.12121368 g/mol
Topological Polar Surface Area	157 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	732
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	4
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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