PhytoHub: Showing entry for 2-decarboxy-neobetanin

2-decarboxy-neobetanin

Identification

PhytoHub ID

PHUB000412

Name

2-decarboxy-neobetanin

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

852290-56-3

Average Mass

506.464

Monoisotopic Mass

506.153659665

Chemical Formula

C₂₃H₂₆N₂O₁₁

IUPAC Name

4-[(1E)-2-(6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,3a,7a-tetrahydro-1H-indol-1-yl)ethenyl]pyridine-2,6-dicarboxylic acid

InChI Key

QEEUPPGOYYSBBM-BESWIXOSSA-N

InChI Identifier

InChI=1S/C23H26N2O11/c26-9-17-18(28)19(29)20(30)23(36-17)35-16-7-11-2-4-25(14(11)8-15(16)27)3-1-10-5-12(21(31)32)24-13(6-10)22(33)34/h1,3,5-8,11,14,17-20,23,26-30H,2,4,9H2,(H,31,32)(H,33,34)/b3-1+/t11?,14?,17-,18-,19+,20-,23?/m1/s1

SMILES

OC[C@H]1OC(OC2=CC3CCN(\C=C\C4=CC(=NC(=C4)C(O)=O)C(O)=O)C3C=C2O)[C@H](O)[C@@H](O)[C@@H]1O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.85e+00 g/l
LogS (ALOGPS): -2.44
LogP (ALOGPS): -1.32
Hydrogen Acceptors: 13
Hydrogen Donors: 7
Rotatable Bond Count: 7
Polar Surface Area: 210.33999999999997
Refractivity: 123.09159999999997
Polarizability: 49.98866683857638
Formal Charge: 0
Physiological Charge: -2
pKa (strongest basic): 7.174373278736493
pKa (strongest acidic): 3.0088690944915584
Number of Rings: 4
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: Yes

External Links

ReSpect: 007214

Taxonomy as Food Phytochemical

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

Taxonomy as Metabolite

Metabolite Family: N-containing compound metabolites
Metabolite Class: Alkaloid metabolites
Metabolite Sub-class: Betalains (parent, host and microbial metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Neobetanin	N-containing compounds	Alkaloids	Betalains	Show Food Phytochemical

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Neobetanin		2-decarboxy-neobetanin	rat	plasma, urine	Not Available	Not Available	Not Available	Not Available	C₂₃H₂₆N₂O₁₁	506.153659665	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 2-decarboxy-neobetanin