precursor

Showing entry for Pelargonidin 3-O-sambubioside

Identification

PhytoHub ID
PHUB001641
Name
Pelargonidin 3-O-sambubioside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
565.503
Monoisotopic Mass
565.155182034
Chemical Formula
C26H29O14
IUPAC Name
3-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium
InChI Key
NKUOSFBSKVBOJC-DYZYZCFYSA-O
InChI Identifier
InChI=1S/C26H28O14/c27-8-18-20(33)21(34)24(40-25-22(35)19(32)15(31)9-36-25)26(39-18)38-17-7-13-14(30)5-12(29)6-16(13)37-23(17)10-1-3-11(28)4-2-10/h1-7,15,18-22,24-27,31-35H,8-9H2,(H2-,28,29,30)/p+1/t15-,18-,19+,20-,21-,22-,24-,25+,26+/m1/s1
SMILES
[H][C@]1(O)[C@H](O)CO[C@@H](O[C@H]2[C@@H](OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
9.32e-01 g/l
LogS (ALOGPS)
-2.81
LogP (ALOGPS)
0.39
Hydrogen Acceptors
14
Hydrogen Donors
9
Rotatable Bond Count
6
Polar Surface Area
232.12999999999997
Refractivity
140.72740000000005
Polarizability
55.03268513230559
Formal Charge
1
Physiological Charge
-1
pKa (strongest basic)
-3.5265806826262494
pKa (strongest acidic)
6.396815373654077
Number of Rings
5
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

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", "Disaccharides", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic cations", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols"]
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", "Disaccharide", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "O-glycosyl compound", "Organic cation", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Primary alcohol", "Secondary alcohol"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(255.0651853,7.16180479);(257.0808353,2.261207906);(269.0444498,7.884341709);(271.0600999,29.03042938);(273.0757499,3.503951213);(415.1023586,3.62354979);(417.1180087,6.313863102);(431.0972732,2.443713234);(433.1129233,9.080900272);(547.1446173,6.422170542);(565.155182,3.342037499)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(123.0440559,1.699827543);(133.0495352,1.923139817);(241.0495352,2.533699618);(243.0651853,5.889795275);(255.0651853,5.762809345);(269.0444498,2.606661165);(271.0600999,34.01985656);(273.0757499,13.81986824);(415.1023586,1.853579415);(417.1180087,3.710255703);(433.1129233,3.94142559);(547.1446173,2.372269273)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(43.01784114,0.6730188101);(55.01784114,0.894968393);(69.0334912,0.6947327813);(71.01275576,0.7862969416);(73.02840582,1.100357485);(75.04405588,0.6168267395);(77.00219107,2.151882284);(105.0334912,1.370717042);(121.0284058,6.948872895);(123.0440559,7.246223436);(133.0495352,1.24250172);(137.0233204,3.231520314);(161.0444498,0.8150916158);(163.0600999,3.992752372);(227.0702706,0.5098790366);(229.0495352,1.314026218);(239.0338851,0.6354259313);(241.0495352,2.014320207);(243.0651853,3.381915177);(253.0495352,2.473456987);(255.0651853,3.606427459);(257.0808353,1.419320612);(269.0444498,5.193728104);(271.0600999,20.46987337);(273.0757499,3.20497812);(343.0812292,0.7721370398);(415.1023586,0.9643085612);(417.1180087,0.7869642584);(503.1184026,0.6455950888);(547.1446173,0.9452734107)

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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