4-O-carboxymethylascochlorin

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 32
Total Number of Articles : 27
PubChem 6438999
Molecular Formula

C25H31ClO6

SMILES

C[C@@H]1CCC(=O)[C@@H]([C@@]1(C)/C=C/C(=C/CC2=C(C(=C(C(=C2OCC(=O)O)Cl)C)C=O)O)/C)C

InChI

InChI=1S/C25H31ClO6/c1-14(10-11-25(5)15(2)7-9-20(28)17(25)4)6-8-18-23(31)19(12-27)16(3)22(26)24(18)32-13-21(29)30/h6,10-12,15,17,31H,7-9,13H2,1-5H3,(H,29,30)/b11-10+,14-6+/t15-,17+,25+/m1/s1

synonyms
  • 4-O-Carboxymethylascochlorin
  • UNII-I1BK0ZE06X
  • 84435-25-6
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Properties
Property Value
MW 463.0 g/mol
HBD 2
HBA 6
Rotatable Bond Count 8
Exact Mass 462.1809164 g/mol
Monoisotopic Mass 462.1809164 g/mol
Heavy Atom Count 32
Isotope Atom Count 0
Atom Stereo Count 3
Covalent Unit Count 1
Complexity 762
xlogp 6.1
Topological Polar Surface Area 101