Sanguisorbic acid

Sanguisorbic acid
Compound Structure:
Synonyms: Valoneaic acid; Valoneic acid ;G4WG3M7WNB ;UNII-G4WG3M7WNB
Compound ID: NMPC-1466
PubChem ID:

12444662
Molecular Formula: C21H14O15
Canonical SMILES: C1=C(C(=C(C(=C1O)O)O)C2=C(C(=C(C=C2C(=O)O)OC3=C(C(=C(C=C3C(=O)O)O)O)O)O)O)C(=O)O
InChIKey: RUOFGJLCWJUJRS-UHFFFAOYSA-N
About the compound:
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

506.3 g/mol

XLogP3-AA

0.8

Hydrogen Bond Donor Count

11

Hydrogen Bond Acceptor Count

15

Rotatable Bond Count

6

Exact Mass

506.03326974 g/mol

Monoisotopic Mass

506.03326974 g/mol

Topological Polar Surface Area

283Ų

Heavy Atom Count

36

Formal Charge

0

Complexity

836

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source: PubChem                       

                                                                                             
Source Species: Crassocephalum rubens
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