precursor

Showing entry for Pelargonidin 3-O-arabinoside

Identification

PhytoHub ID
PHUB001637
Name
Pelargonidin 3-O-arabinoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
403.362
Monoisotopic Mass
403.102358612
Chemical Formula
C20H19O9
IUPAC Name
3-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium
InChI Key
BGOQMKHOLJPANL-LXZJYRNTSA-O
InChI Identifier
InChI=1S/C20H18O9/c21-8-16-17(25)18(26)20(29-16)28-15-7-12-13(24)5-11(23)6-14(12)27-19(15)9-1-3-10(22)4-2-9/h1-7,16-18,20-21,25-26H,8H2,(H2-,22,23,24)/p+1/t16-,17+,18+,20+/m1/s1
SMILES
OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@@H](O)[C@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.78e-01 g/l
LogS (ALOGPS)
-3.20
LogP (ALOGPS)
1.62
Hydrogen Acceptors
9
Hydrogen Donors
6
Rotatable Bond Count
4
Polar Surface Area
152.98
Refractivity
108.31410000000001
Polarizability
39.252440521311506
Formal Charge
1
Physiological Charge
-1
pKa (strongest basic)
-2.9811524252368704
pKa (strongest acidic)
6.396818473386776
Number of Rings
4
Rule of Five
No
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Anthocyanins

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Flavonoid glycosides
Direct Parent Name
Anthocyanidin-3-O-glycosides
Alternative Parent Names
["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Anthocyanidins", "Benzene and substituted derivatives", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic cations", "Oxacyclic compounds", "Pentoses", "Primary alcohols", "Secondary alcohols", "Tetrahydrofurans"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Anthocyanidin", "Anthocyanidin-3-o-glycoside", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic cation", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pentose monosaccharide", "Phenol", "Primary alcohol", "Secondary alcohol", "Tetrahydrofuran"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(73.02840582,1.592425525);(255.0651853,9.340428385);(257.0808353,2.539140659);(269.0444498,10.17794635);(271.0600999,36.09662075);(273.0757499,3.95235253);(385.0917939,8.013226745);(403.1023586,9.188064845)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(115.0389705,1.768151025);(123.0440559,2.349464837);(133.0495352,1.895861338);(241.0495352,4.439834191);(243.0651853,10.73367974);(245.0808353,2.90710865);(255.0651853,9.14552985);(269.0444498,3.134919753);(271.0600999,31.41164725);(273.0757499,10.79974583);(385.0917939,2.270220639)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.00219107,0.7511971052);(43.01784114,1.380095972);(45.0334912,0.944500992);(51.02292652,0.6966311522);(55.01784114,0.813899229);(56.99710569,2.726503966);(59.01275576,0.8718566035);(69.0334912,0.7081214916);(77.00219107,3.572981845);(79.01784114,0.7485136977);(93.0334912,0.6673439882);(95.04914126,0.6815135895);(105.0334912,2.619895842);(115.0389705,0.9042136855);(117.0546206,0.9731538071);(121.0284058,11.09864168);(123.0440559,10.39471458);(137.0233204,4.807082858);(149.0233204,0.6339540193);(227.0338851,1.22806929);(227.0702706,0.7653098701);(229.0495352,2.456596272);(239.0338851,1.05901092);(239.0702706,1.128956724);(241.0495352,3.32565473);(243.0651853,6.051137612);(253.0495352,4.16988529);(255.0287997,0.7032485943);(255.0651853,3.812207273);(269.0444498,1.886190138);(271.0600999,5.18098886)

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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