3'-O-beta-D-glucopyranosyl-2'-O-isovaleryl-2beta-(2-desoxy-atractyligenin)-beta-D-glucopyranoside
precursor
Showing entry for 3'-O-beta-D-glucopyranosyl-2'-O-isovaleryl-2beta-(2-desoxy-atractyligenin)-beta-D-glucopyranoside
Identification
- PhytoHub ID
- PHUB000002
- Name
- 3'-O-beta-D-glucopyranosyl-2'-O-isovaleryl-2beta-(2-desoxy-atractyligenin)-beta-D-glucopyranoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 728.829
- Monoisotopic Mass
- 728.361921103
- Chemical Formula
- C36H56O15
- IUPAC Name
- (1R,4R,5R,7R,9R,10S,13R,15S)-15-hydroxy-7-{[(3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid
- InChI Key
- DOYDQNQLCHBFDK-KSEREDHQSA-N
- InChI Identifier
InChI=1S/C36H56O15/c1-15(2)9-24(39)50-30-29(51-33-28(43)27(42)25(40)21(13-37)48-33)26(41)22(14-38)49-34(30)47-18-10-19(32(45)46)20-7-8-36-11-17(16(3)31(36)44)5-6-23(36)35(20,4)12-18/h15,17-23,25-31,33-34,37-38,40-44H,3,5-14H2,1-2,4H3,(H,45,46)/t17-,18-,19-,20-,21-,22-,23+,25-,26-,27+,28-,29+,30-,31+,33+,34?,35-,36-/m1/s1
- SMILES
[H][C@]12C[C@@]3(CC[C@]4([H])[C@@H](C[C@H](C[C@@]4(C)[C@]3([H])CC1)OC1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1OC(=O)CC(C)C)C(O)=O)[C@@H](O)C2=C
- Structure
Structure for 3'-O-beta-D-glucopyranosyl-2'-O-isovaleryl-2beta-(2-desoxy-atractyligenin)-beta-D-glucopyranoside
Calculated Properties
- Solubility (ALOGPS)
- 1.16e+00 g/l
- LogS (ALOGPS)
- -2.80
- LogP (ALOGPS)
- -0.08
- Hydrogen Acceptors
- 14
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 11
- Polar Surface Area
- 242.12999999999994
- Refractivity
- 173.6482
- Polarizability
- 75.87981266270646
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -0.7380456232170344
- pKa (strongest acidic)
- 4.043988347402118
- Number of Rings
- 6
- 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
- Terpenoids
- Class
- Diterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Terpene glycosides
- Direct Parent Name
- Diterpene glycosides
- Alternative Parent Names
- ["Acetals", "Carbonyl compounds", "Carboxylic acid esters", "Carboxylic acids", "Cyclic alcohols and derivatives", "Dicarboxylic acids and derivatives", "Disaccharides", "Fatty acid esters", "Fatty acyl glycosides of mono- and disaccharides", "Hydrocarbon derivatives", "Kaurane diterpenoids", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Saccharolipids", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Cyclic alcohol", "Dicarboxylic acid or derivatives", "Disaccharide", "Diterpene glycoside", "Diterpenoid", "Fatty acid ester", "Fatty acyl", "Fatty acyl glycoside", "Fatty acyl glycoside of mono- or disaccharide", "Glycosyl compound", "Hydrocarbon derivative", "Kaurane diterpenoid", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "Saccharolipid", "Secondary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (57.07042529,1.634489154);(67.05477522,0.9107274967);(85.06533991,6.161451697);(103.0759046,1.650761807);(163.0606485,1.652023115);(257.1905404,1.201938599);(273.185455,2.031365534);(275.2011051,0.9916494478);(285.185455,3.34706476);(301.1803697,1.15347078);(303.1960197,12.83727714);(305.2116698,1.027173824);(321.2065844,11.27820589);(465.2488431,2.686046156);(481.2437578,0.9183530925);(519.2957933,1.222749851);(521.3114434,0.82570194);(531.2957933,1.224000602);(549.306358,8.235040691);(551.3220081,1.186181231);(567.3169227,6.066894049);(609.2911019,1.800760375);(611.3067519,1.050893504);(627.3016666,4.146895141);(645.3122312,1.144882546);(665.3537021,1.667246044);(683.3642668,1.516555312);(693.3486168,1.819515357);(693.3486168,1.835129834);(711.3591814,11.75776609);(729.3697461,5.017788934) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,1.8969096);(43.01838972,0.8068309169);(43.05477522,5.269438713);(45.03403978,0.9876057067);(45.07042529,1.427634306);(57.07042529,2.636897884);(67.05477522,1.13847884);(85.06533991,4.264836024);(145.0500838,1.357143746);(163.0606485,1.879564768);(247.1181633,1.555040783);(257.1905404,1.236801147);(273.185455,3.127724466);(275.2011051,1.873829317);(277.2167552,1.086845542);(285.185455,2.564065849);(301.1803697,0.8211848474);(303.1960197,18.95181186);(305.2116698,0.8599873174);(321.2065844,16.1162692);(465.2488431,2.924106926);(481.2437578,2.40573608);(483.2594078,1.409113688);(519.2957933,1.216242554);(521.3114434,1.34991593);(549.306358,9.607099653);(551.3220081,1.435319194);(567.3169227,3.938722484);(627.3016666,2.536607903);(693.3486168,0.8493311598);(711.3591814,2.468903591) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,4.219870252);(43.01838972,2.112948539);(43.05477522,2.269076395);(57.07042529,4.635234835);(85.06533991,2.330447065);(87.00821896,1.222886528);(103.0395191,1.532694861);(145.0500838,1.427484625);(163.0606485,1.646569292);(203.1435902,1.708923962);(215.1435902,1.556724505);(217.1592403,2.375772694);(245.1905404,1.567625441);(247.1181633,6.197190072);(257.1905404,2.06444513);(273.185455,8.677330017);(275.2011051,2.303221361);(289.1803697,1.456441695);(291.1960197,1.87459263);(303.1960197,8.437495412);(321.2065844,16.15916866);(465.2488431,5.279834024);(481.2437578,4.507462193);(519.2957933,2.109126792);(549.306358,4.241711422);(551.3220081,1.502617608);(567.3169227,1.175189873);(655.3329667,1.64994625);(657.3486168,1.164272733);(711.3591814,1.21585455);(711.3591814,1.377840585) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (57.07042529,3.735484528);(83.04968984,3.487714105);(89.02386902,1.332000904);(101.0602545,11.0050249);(103.0395191,1.423491771);(133.0500838,1.247463031);(161.0449984,1.302843268);(179.0555631,2.42636356);(275.2011051,0.9128391953);(283.169805,0.9577277593);(301.1803697,9.060012005);(319.1909343,8.598814852);(379.1604221,1.118437413);(463.2331931,0.9176881122);(473.2539285,1.104646346);(505.2437578,1.487558643);(521.2386724,0.849202579);(535.2543224,1.301124267);(547.290708,3.814052003);(561.306358,0.8362613085);(565.3012726,4.972606304);(589.3012726,1.150197679);(625.2860165,7.449039429);(643.2965812,3.209756422);(653.3173166,0.9101828248);(665.3537021,2.649614603);(683.3642668,3.229678562);(697.3435314,1.35670799);(709.3435314,4.752142625);(709.3435314,2.298841211);(727.3540961,11.10248181) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,1.234056881);(57.07042529,4.442034037);(59.01330434,1.05902607);(73.0289544,1.151046822);(83.04968984,4.342196879);(101.0602545,16.81778774);(133.0500838,0.9665230136);(161.0449984,2.98361533);(179.0555631,4.466894891);(257.1905404,1.201071247);(273.185455,2.571881993);(275.2011051,3.79757161);(301.1803697,8.655954453);(319.1909343,15.17358059);(323.0978218,1.004449527);(345.2065844,1.325171466);(463.2331931,2.923839086);(465.2488431,1.158357699);(521.3114434,1.359265524);(547.290708,3.916406214);(553.2648871,1.522256032);(565.3012726,3.338202126);(581.2961873,1.056890964);(609.2911019,1.803609877);(625.2860165,3.210823801);(637.322402,1.21874936);(643.2965812,1.177771106);(665.3537021,1.194528814);(695.3278813,1.042795255);(697.3435314,1.240617015);(709.3435314,2.643024581) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,1.179981639);(43.01838972,3.970749814);(44.99765427,1.037277154);(45.03403978,0.7445562094);(55.05477522,1.616732522);(57.07042529,5.720389554);(59.01330434,2.629814802);(73.0289544,1.375158361);(83.04968984,8.311783481);(85.0289544,3.190604317);(89.02386902,0.9202293503);(99.04460446,0.6262317525);(101.023869,0.6104121568);(101.0602545,18.34704913);(103.0395191,1.006799193);(147.0293483,0.8424113879);(161.0449984,1.423462757);(179.0555631,8.805078832);(215.0919486,0.6052496283);(217.1075986,1.240183799);(245.1025133,0.6207967398);(271.169805,0.7185729489);(273.185455,4.130928462);(275.2011051,6.328284695);(301.1803697,2.738793211);(303.1596342,1.437762038);(319.1909343,15.72510908);(479.2281077,1.560272605);(481.2437578,1.036350188);(637.322402,0.6456379012);(695.3278813,0.8533362961) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Coffee | Coffee and coffee products | Publications | Show |
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