Spinacetin 3-O-(2''-p-coumaroylglucosyl)(1->6)-[apiosyl(1->2)]-glucoside
precursor

Showing entry for Spinacetin 3-O-(2''-p-coumaroylglucosyl)(1->6)-[apiosyl(1->2)]-glucoside

Identification

PhytoHub ID
PHUB000724
Name
Spinacetin 3-O-(2''-p-coumaroylglucosyl)(1->6)-[apiosyl(1->2)]-glucoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
948.833
Monoisotopic Mass
948.253552426
Chemical Formula
C43H48O24
IUPAC Name
(2S,3S,4R,5R,6R)-2-{[(3R,4R,5S,6R)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
InChI Key
CRMQLXUPYMVANT-RXEOWQBESA-N
InChI Identifier
InChI=1S/C43H48O24/c1-58-22-11-18(6-9-20(22)47)34-36(31(53)27-23(62-34)12-21(48)35(59-2)30(27)52)66-41-38(67-42-39(56)43(57,15-45)16-61-42)33(55)29(51)25(64-41)14-60-40-37(32(54)28(50)24(13-44)63-40)65-26(49)10-5-17-3-7-19(46)8-4-17/h3-12,24-25,28-29,32-33,37-42,44-48,50-52,54-57H,13-16H2,1-2H3/b10-5+/t24-,25?,28+,29+,32-,33-,37+,38+,39-,40+,41-,42-,43+/m1/s1
SMILES
COC1=C(O)C=CC(=C1)C1=C(O[C@H]2OC(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3OC(=O)\C=C\C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2OC[C@@](O)(CO)[C@@H]2O)C(=O)C2=C(O)C(OC)=C(O)C=C2O1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.25e+00 g/l
LogS (ALOGPS)
-2.88
LogP (ALOGPS)
1.03
Hydrogen Acceptors
23
Hydrogen Donors
12
Rotatable Bond Count
16
Polar Surface Area
369.20000000000005
Refractivity
220.85310000000007
Polarizability
90.89475086300435
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6858474311441003
pKa (strongest acidic)
6.901364376831048
Number of Rings
7
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
Flavonols

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Flavonoid glycosides
Direct Parent Name
Flavonoid-3-O-glycosides
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-O-methylated flavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "6-O-methylated flavonoids", "7-hydroxyflavonoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Chromones", "Cinnamic acid esters", "Coumaric acid esters", "Coumaric acids and derivatives", "Enoate esters", "Fatty acid esters", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Monocarboxylic acids and derivatives", "O-glycosyl compounds", "Oligosaccharides", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenoxy compounds", "Primary alcohols", "Pyranones and derivatives", "Secondary alcohols", "Styrenes", "Tertiary alcohols", "Tetrahydrofurans", "Vinylogous acids"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3p-methoxyflavonoid-skeleton", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "6-methoxyflavonoid-skeleton", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Alpha,beta-unsaturated carboxylic ester", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Chromone", "Cinnamic acid ester", "Cinnamic acid or derivatives", "Coumaric acid ester", "Coumaric acid or derivatives", "Enoate ester", "Ether", "Fatty acid ester", "Fatty acyl", "Flavone", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxycinnamic acid or derivatives", "Hydroxyflavonoid", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "O-glycosyl compound", "Oligosaccharide", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenoxy compound", "Primary alcohol", "Pyran", "Pyranone", "Secondary alcohol", "Styrene", "Tertiary alcohol", "Tetrahydrofuran", "Vinylogous acid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(107.0496898,0.9385986189);(109.0653399,0.8316392535);(133.0500838,2.722507083);(147.0446045,8.260119896);(151.0606485,1.753715214);(165.0551691,1.934683916);(309.0974279,1.419180855);(329.0661278,0.8850414498);(331.0453923,2.071510615);(347.0766924,23.29881652);(507.1138658,1.209541381);(623.1612099,2.012259305);(637.17686,1.459078636);(641.1717746,1.168734175);(651.1561245,1.009734995);(653.1717746,3.705047299);(669.1666892,1.25897045);(785.2140333,3.171022185);(785.2140333,0.8967745724);(799.208554,7.453437645);(801.2242041,1.410724267);(803.224598,1.512617611);(817.2191187,7.136930272);(857.2140333,1.385104421);(859.2296834,1.26956219);(861.2453335,0.9821492356);(917.2351627,1.094289886);(931.2508128,4.978532884);(931.2508128,3.800415796);(931.2508128,3.168700426);(949.2613774,5.800558948)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(107.0496898,1.468721627);(115.0395191,0.6807027121);(119.0496898,1.722048866);(133.0500838,3.043612427);(147.0446045,7.500997704);(309.0974279,1.581264663);(315.0504777,2.389281536);(317.0661278,3.838675393);(327.1079926,0.6075395613);(329.0661278,2.409558927);(331.0453923,4.657587954);(345.0610424,0.9577277402);(347.0766924,29.76745294);(471.1502513,1.418917267);(491.1189512,1.47050361);(491.1189512,0.9502814301);(507.1138658,4.925759195);(509.1295159,2.650549232);(623.1612099,2.748221207);(641.1717746,1.676230595);(653.1717746,3.143497789);(655.1874247,0.9880773863);(669.1666892,2.686725135);(671.1823393,1.558260627);(785.2140333,1.129170706);(799.208554,5.886462065);(801.2242041,1.06389162);(817.2191187,3.373960245);(919.2508128,0.8232104501);(931.2508128,1.82934725);(931.2508128,1.051762143)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(56.99765427,4.245500808);(59.01330434,1.185271226);(103.0395191,1.372000575);(107.0496898,1.93898984);(119.0496898,2.217099098);(133.0500838,2.671188958);(147.0446045,3.929890941);(151.0395191,2.14221155);(163.0606485,1.32987507);(167.0344337,1.731113811);(183.0293483,2.820461673);(311.1130779,1.459440747);(313.128728,1.476615777);(315.0504777,1.653016108);(327.1079926,1.424596808);(329.0661278,3.919029483);(331.0453923,8.915753438);(339.1079926,1.603289627);(345.0610424,1.175085373);(347.0766924,21.48140805);(351.1079926,1.773653482);(353.1236426,1.287476505);(471.1502513,4.734741323);(491.1189512,2.492246356);(507.1138658,2.582352028);(653.1717746,4.333416725);(669.1666892,4.886351584);(799.208554,3.501294375);(801.2242041,1.6532488);(931.2508128,2.508588706);(931.2508128,1.55479115)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(117.0187836,1.926123585);(119.0344337,1.86990157);(131.0344337,2.944304723);(145.0289544,3.556143816);(149.0449984,5.871337481);(163.0395191,12.15164982);(203.0344337,1.209191461);(233.0449984,1.303035581);(279.0868632,1.442838312);(307.0817778,1.750412275);(325.0923425,3.971669395);(329.0297422,2.358681606);(345.0610424,11.46516968);(385.055957,1.21172933);(517.0982157,1.521900746);(573.1819454,1.330776664);(621.1455598,1.573669611);(639.1561245,1.991572328);(707.1612099,1.474386683);(753.1878186,1.678359935);(783.1983833,3.747802193);(783.1983833,1.225761595);(797.192904,5.165249268);(801.208948,2.649479858);(815.2034686,4.537649091);(825.1878186,1.509248813);(917.2351627,4.316808505);(929.2351627,1.217920388);(929.2351627,2.800934687);(929.2351627,1.80821134);(947.2457274,8.418079662)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(105.0340398,1.622082357);(117.0187836,4.060182302);(119.0344337,3.54613037);(119.0496898,2.219089873);(131.0344337,3.974949127);(145.0289544,4.711234234);(145.0500838,1.358766015);(149.0449984,5.771220145);(161.0449984,2.315499629);(163.0395191,17.69591616);(163.0606485,0.8983279881);(307.0817778,1.890830311);(325.0923425,3.261811811);(329.0297422,7.249636434);(345.0610424,10.88771271);(635.1612099,1.659052178);(651.1561245,3.072111167);(653.1717746,1.530672569);(753.1878186,1.928039501);(785.1776478,1.072059955);(785.2140333,1.063605721);(797.192904,2.229549957);(799.1721685,2.100744674);(815.2034686,3.154040994);(841.2038626,0.9398928773);(901.2038626,1.01354845);(917.2351627,1.119673831);(929.2351627,1.192410432);(929.2351627,2.586865557);(929.2351627,2.254956446);(931.2144273,1.619386219)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(43.01838972,1.514371002);(44.99765427,1.008798632);(59.01330434,1.83689758);(73.0289544,1.248242554);(101.023869,1.916437323);(103.0395191,1.881755219);(105.0551691,1.037212937);(117.0187836,1.630404634);(117.0340398,1.576917379);(119.0344337,2.692139229);(119.0496898,4.014287251);(131.0344337,7.419760047);(137.023869,1.238409516);(145.0289544,9.370859864);(149.0449984,6.268833987);(163.0395191,23.985216);(165.0187836,1.21491445);(271.0242629,1.519757995);(273.039913,1.652491425);(299.0191776,1.002053129);(303.0504777,1.271661428);(315.0504777,1.029141159);(329.0297422,7.352046259);(343.0453923,0.8340376883);(345.0610424,10.00628726);(667.1510392,1.154054698);(695.1612099,0.9199466046);(799.1721685,0.8769937559);(813.1878186,0.8340376883);(825.1878186,0.8519190727);(931.2144273,0.8401142309)

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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