Heliangin
precursor
Showing entry for Heliangin
Identification
- PhytoHub ID
- PHUB000127
- Name
- Heliangin
- Systematic Name
- Not Available
- Synonyms
- Heliangine
- CAS Number
- Not Available
- Average Mass
- 362.422
- Monoisotopic Mass
- 362.172938557
- Chemical Formula
- C20H26O6
- IUPAC Name
- (1R,2R,4R,6R,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.0^{4,6}]tetradec-9-en-2-yl (2Z)-2-methylbut-2-enoate
- InChI Key
- DZTWAOVNNLDWNH-AUWKULLQSA-N
- InChI Identifier
InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6-,11-7-/t13-,14+,15+,16+,17-,20+/m0/s1
- SMILES
C\C=C(\C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@H](O)\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12
- Structure
Structure for Heliangin
Calculated Properties
- Solubility (ALOGPS)
- 2.96e-01 g/l
- LogS (ALOGPS)
- -3.09
- LogP (ALOGPS)
- 1.45
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 3
- Polar Surface Area
- 85.36000000000001
- Refractivity
- 95.5357
- Polarizability
- 37.75854162025453
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.006825452782963
- pKa (strongest acidic)
- 14.524400735759391
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 5638
- PubChem
- 9998730
- Chemistry Dashboard
- DTXSID10433966
- PeakForestCompound
- 000119
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Sesquiterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Terpene lactones
- Direct Parent Name
- Germacranolides and derivatives
- Alternative Parent Names
- ["Carbonyl compounds", "Dialkyl ethers", "Dicarboxylic acids and derivatives", "Enoate esters", "Epoxides", "Fatty acid esters", "Gamma butyrolactones", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Oxolanes", "Secondary alcohols", "Sesquiterpenoids"]
- External Descriptor Annotations
- ["Germacrenes"]
- Substituent Names
- ["Alcohol", "Aliphatic heteropolycyclic compound", "Alpha,beta-unsaturated carboxylic ester", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Dialkyl ether", "Dicarboxylic acid or derivatives", "Enoate ester", "Ether", "Fatty acid ester", "Fatty acyl", "Gamma butyrolactone", "Germacranolide", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxirane", "Oxolane", "Secondary alcohol", "Sesquiterpenoid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (53.00219012,1.474461549);(53.03857442,1.972283015);(54.01001472,1.769368991);(54.04639902,2.487647548);(55.05422362,14.5092937);(56.06204822,1.289988327);(81.03348852,3.42236794);(82.04131312,2.800272848);(83.04913772,27.96648187);(84.05255222,1.60512628);(84.05696232,1.189517485);(95.01275342,1.228066543);(97.02840262,1.993851947);(99.04405182,4.352378563);(100.0518764,1.354104949);(101.059701,1.401790754);(219.137947,1.908434583);(245.1172119,2.458633134);(262.1199506,1.366988369);(263.1277752,1.50606233);(264.1355998,1.430903394);(290.151249,1.312817483);(291.1590736,1.486048133);(300.1719841,1.497953467);(301.1798087,1.256342954);(316.1668982,1.379278529);(318.1825474,1.52307156);(344.1618123,3.191114446);(345.1696369,3.610163014);(346.1410772,1.681713219);(347.1489018,3.573473073) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (55.05477522,1.593436022);(81.03403978,1.280517106);(83.04968984,13.25763825);(101.0602545,0.6459228285);(243.1021193,1.144951683);(245.1177694,3.769969504);(247.1334195,1.189269741);(249.1490695,0.5384023038);(261.112684,1.157183142);(263.1283341,7.124527696);(265.1439842,0.7268101385);(271.1334195,0.5801094202);(273.1490695,2.220546186);(281.1388988,1.709993301);(287.1283341,1.042960084);(289.1439842,0.953905412);(291.1596342,1.753824315);(299.1647196,1.098241951);(301.1803697,0.643416049);(307.1545488,0.4937550739);(309.1701989,0.6759393397);(315.1596342,0.6034523644);(317.1752843,1.240224655);(319.1909343,1.311841974);(327.1596342,2.521381005);(333.1338134,0.4739615179);(335.1494635,0.9770208344);(345.1701989,23.15102704);(345.1701989,2.162414408);(347.1494635,0.6210795789);(363.1807636,23.33627708) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,4.755804774);(29.03912516,1.509657375);(51.0234751,1.896256811);(53.03912516,1.527039316);(55.01838972,1.114758339);(55.05477522,8.482467522);(57.03403978,1.665941337);(83.04968984,16.42065895);(99.04460446,1.223097788);(191.1072047,3.135223389);(193.1228548,2.29790073);(219.1385048,1.81837561);(243.1021193,1.033596956);(245.1177694,7.345030622);(247.1334195,2.530184394);(263.1283341,8.917879374);(265.1439842,1.071739648);(269.1177694,1.472250542);(271.1334195,1.792549279);(273.1490695,3.555206624);(281.1388988,1.299431166);(287.1283341,1.520155412);(289.1439842,1.084025294);(291.1596342,1.022065717);(297.1490695,1.319793771);(319.1909343,1.141004083);(327.1596342,4.921325792);(345.1701989,6.169640175);(345.1701989,2.794762951);(347.1494635,1.025924002);(363.1807636,4.136252255) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,4.194242014);(29.03912516,2.19226189);(51.0234751,3.709303216);(53.03912516,12.74768456);(55.01838972,1.824492109);(55.05477522,10.45935862);(57.03403978,1.961674871);(57.07042529,2.114142809);(67.01838972,5.658437908);(67.05477522,1.476662288);(81.03403978,2.403554054);(83.04968984,19.97846076);(85.06533991,2.652126208);(135.0446045,1.708210671);(137.0602545,1.167184287);(153.0915547,1.290972779);(163.0759046,1.462885616);(179.0708192,1.239749484);(189.0915547,1.49776916);(191.1072047,1.184340366);(193.1228548,2.01156413);(205.0864693,1.755654151);(207.1021193,1.192026132);(219.1385048,1.221617537);(243.1021193,1.263504345);(245.1177694,2.010469477);(247.1334195,1.657629202);(263.1283341,4.253636708);(267.1596342,1.430182517);(291.1232487,1.139175321);(347.1494635,1.14102681) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (55.05477522,1.588695966);(81.03403978,2.18656414);(99.04460446,3.413541971);(125.0602545,0.3756454405);(217.1228548,0.5268440947);(235.1334195,0.7192048294);(243.1021193,0.6205115753);(245.1177694,0.4459851159);(259.097034,0.4983419106);(261.112684,5.107138494);(261.112684,0.3070115379);(263.1283341,0.2782054018);(279.1232487,4.100878154);(289.1075986,0.3799740922);(291.1596342,0.3898318655);(299.1647196,1.360027783);(303.1232487,0.2620093463);(307.1545488,0.5074918393);(313.1439842,0.8840373529);(315.1596342,0.909008383);(317.1388988,0.4713811979);(317.1752843,12.44747935);(319.1545488,0.6315897187);(325.1439842,0.2650169225);(331.1545488,0.6150117627);(333.1338134,0.2786966937);(335.1494635,0.3838526358);(343.1545488,8.350306791);(343.1545488,2.904109268);(345.1338134,1.055091723);(361.1651135,47.73651465) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (53.03912516,1.403426029);(55.05477522,8.155052102);(67.01838972,0.8979278433);(69.03403978,1.42523741);(71.04968984,2.525528325);(81.03403978,3.78793657);(99.04460446,9.497508658);(205.0864693,1.587771728);(231.0657338,1.102325577);(233.0813839,1.749504479);(235.097034,1.949560645);(235.1334195,1.565114581);(237.112684,1.001711744);(245.1177694,1.662906697);(261.112684,5.289576828);(261.1490695,1.307425462);(279.1232487,4.291764028);(291.1596342,0.8221098935);(299.1647196,1.452539822);(301.1075986,2.778323349);(303.1232487,3.250273236);(305.1388988,4.043928614);(307.1545488,3.291461593);(315.1596342,1.374587364);(317.1752843,8.469708068);(333.1338134,0.8375872338);(335.1494635,1.216013105);(343.1545488,6.148443804);(343.1545488,1.639802355);(345.1338134,4.091845768);(361.1651135,11.38309708) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.0234751,2.16762865);(53.00273965,1.821994299);(53.03912516,1.46135711);(55.01838972,1.622313005);(55.05477522,5.409544086);(69.03403978,5.646125421);(71.04968984,1.369866459);(81.03403978,5.486231936);(83.04968984,4.889415348);(85.06533991,1.483165761);(99.04460446,12.75206379);(109.0289544,1.53387507);(111.0446045,2.217363819);(135.0446045,1.445912804);(137.0602545,3.554799752);(139.0759046,4.176300085);(151.0759046,2.307441059);(153.0915547,10.24612655);(161.0602545,1.425917524);(209.0813839,1.359989612);(219.0657338,1.764728901);(219.1385048,1.676507086);(221.0813839,2.060860176);(223.097034,1.746743092);(225.112684,4.292567757);(235.1334195,6.794966123);(251.1283341,1.758531992);(265.1439842,1.609328694);(279.1232487,2.043669047);(289.1075986,2.070243633);(345.1338134,1.804421366) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Jerusalem artichoke | Vegetables, Tubers | Publications | Show | |
| Spinach | Vegetables, Leaf vegetables | Publications | Show | |
| Sunflower | Oilseed crops | 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