PhytoHub: Showing entry for Gomphrenin III

Gomphrenin III

Identification

PhytoHub ID

PHUB001476

Name

Gomphrenin III

Systematic Name

Not Available

Synonyms

betanidin 6-O-(6′-O-E-feruloyl)-beta-glucoside

CAS Number

Not Available

Average Mass

726.644

Monoisotopic Mass

726.190833023

Chemical Formula

C₃₄H₃₄N₂O₁₆

IUPAC Name

(1E,2S)-1-{2-[(2S,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate

InChI Key

PZVSGHKONASTEC-WPUGSIMNSA-N

InChI Identifier

InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-13-20-17(12-23(25)38)11-21(33(47)48)36(20)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/t19-,21-,26+,28+,29-,30+,34+/m0/s1

SMILES

COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC3=CC4=C(C[C@@H](C([O-])=O)\[N+]4=C/C=C4\C[C@H](NC(=C4)C(O)=O)C(O)=O)C=C3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 5.23e-02 g/l
LogS (ALOGPS): -4.17
LogP (ALOGPS): 1.48
Hydrogen Acceptors: 16
Hydrogen Donors: 8
Rotatable Bond Count: 12
Polar Surface Area: 284.90999999999997
Refractivity: 197.71760000000006
Polarizability: 70.66603683218037
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -3.6789670415821223
pKa (strongest acidic): 2.4022619999785526
Number of Rings: 5
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: Yes

External Links

No external links

Taxonomy as Food Phytochemical

Family: N-containing compounds
Class: Alkaloids
Sub-class: Betalains

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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Showing entry for Gomphrenin III