Identification

PhytoHub ID
PHUB000376
Name
Didymin
Synonyms
  • Isosakuranetin 7-rutinoside
CAS Number
Not Available
Average Mass
594.566
Monoisotopic Mass
594.194855775
Chemical Formula
C28H34O14
IUPAC Name
didymin
InChI Key
RMCRQBAILCLJGU-SMCKTMTRSA-N
InChI Identifier
InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3/t11-,17?,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
SMILES
COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1
Structure

Calculated Properties

Solubility (ALOGPS)
2.01e+00 g/l
LogS (ALOGPS)
-2.47
LogP (ALOGPS)
-0.11
Hydrogen Acceptors
14
Hydrogen Donors
7
Rotatable Bond Count
7
Polar Surface Area
214.05999999999997
Refractivity
138.78610000000003
Polarizability
59.15950024199979
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.6121823516836606
pKa (strongest acidic)
8.638829544582233
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanones

Spectra

Record IDSourceDescriptionView
TY000152MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra

Food Sources

NameGroup
Orange juiceBeverages, Non-alcoholic PublicationsShow

Metabolism

No metabolism information available

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