Atractyligenin
precursor
Showing entry for Atractyligenin
Identification
- PhytoHub ID
- PHUB000003
- Name
- Atractyligenin
- Systematic Name
- Not Available
- Synonyms
- 2,15-Dihydroxy-18-nor-16-kauren-19-oic acid
- CAS Number
- 10391-47-6
- Average Mass
- 320.429
- Monoisotopic Mass
- 320.198759382
- Chemical Formula
- C19H28O4
- IUPAC Name
- (1R,4R,5R,7R,9R,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid
- InChI Key
- YRHWUYVCCPXYMB-JIMOHSCASA-N
- InChI Identifier
InChI=1S/C19H28O4/c1-10-11-3-4-15-18(2)9-12(20)7-13(17(22)23)14(18)5-6-19(15,8-11)16(10)21/h11-16,20-21H,1,3-9H2,2H3,(H,22,23)/t11-,12-,13-,14-,15+,16+,18-,19-/m1/s1
- SMILES
[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)C[C@H](O)C[C@H]2C(O)=O)C(=C)[C@@H]4O
- Structure
Structure for Atractyligenin
Calculated Properties
- Solubility (ALOGPS)
- 7.44e-01 g/l
- LogS (ALOGPS)
- -2.63
- LogP (ALOGPS)
- 1.80
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 1
- Polar Surface Area
- 77.76
- Refractivity
- 85.89359999999999
- Polarizability
- 35.27038755339431
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -0.7380403608206755
- pKa (strongest acidic)
- 4.586914603255659
- Number of Rings
- 4
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
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
- Diterpenoids
- Direct Parent Name
- Kaurane diterpenoids
- Alternative Parent Names
- ["Carbonyl compounds", "Carboxylic acids", "Cyclic alcohols and derivatives", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alcohol", "Aliphatic homopolycyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cyclic alcohol", "Hydrocarbon derivative", "Kaurane diterpenoid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "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 | (149.09664,0.288728235);(151.1122901,0.4920460601);(155.0708192,0.1737978855);(157.0864693,0.2788404554);(163.1122901,0.2244598935);(165.1279402,0.3359878647);(169.0864693,0.1796643809);(171.1021193,0.405574984);(199.1486756,0.2162900592);(217.1592403,0.7535066311);(219.1748904,0.4983576687);(245.1541549,0.190478237);(247.169805,0.3021814295);(255.1748904,0.8867276123);(257.1905404,9.462338843);(259.2061905,1.419875792);(263.1647196,0.2201059675);(273.185455,0.877393101);(275.1647196,0.2085699376);(275.2011051,4.954292238);(277.1803697,0.1773727576);(277.2167552,0.7707772884);(285.185455,20.01576984);(289.1803697,0.3206513025);(291.1596342,0.2209399632);(291.1960197,0.5558012143);(293.1752843,0.5618333297);(295.1909343,0.4383692919);(303.1960197,36.20893659);(305.1752843,0.6588291098);(321.2065844,17.70150204) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (137.09664,0.9992128602);(149.09664,1.165431305);(151.1122901,1.139024382);(163.1122901,0.6606403283);(165.0915547,1.086703646);(165.1279402,0.8781750585);(167.1072047,0.6492417514);(171.1021193,0.6981244925);(183.1021193,0.7260446906);(185.1330255,0.8519155302);(203.1435902,0.9004133755);(205.1592403,0.6829182144);(215.1435902,1.793526324);(217.1592403,1.172696286);(229.1592403,0.8436040034);(243.1385048,1.043579689);(245.1541549,0.7981921159);(255.1748904,2.946188296);(257.1541549,0.9792757281);(257.1905404,15.02306576);(259.2061905,3.896300401);(263.1647196,1.033323696);(271.169805,0.7994617791);(273.185455,2.046317155);(275.2011051,7.28213266);(277.2167552,1.157516293);(285.185455,20.87776651);(291.1960197,1.29252548);(303.1960197,19.33568768);(305.1752843,1.243754804);(321.2065844,5.997239706) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,2.505220654);(65.03912516,2.829454107);(67.05477522,4.09685658);(81.07042529,2.57976442);(111.08099,2.429977824);(133.1017254,1.965571506);(139.1122901,2.589584776);(145.1017254,2.217462802);(147.1173755,2.259588448);(151.1122901,1.957380545);(161.09664,2.070061474);(167.1072047,1.951080597);(183.1173755,1.944235782);(201.1643257,2.483948611);(203.1435902,4.224464033);(215.1435902,4.050173839);(217.1592403,4.031204671);(229.1592403,2.083485791);(243.1385048,2.541944764);(245.1541549,2.40219539);(245.1905404,2.690013298);(255.1748904,4.219560742);(257.1541549,2.74971856);(257.1905404,13.20760766);(259.169805,2.117587162);(259.2061905,4.659925356);(273.185455,3.880421428);(285.185455,4.052807824);(291.1596342,2.02920966);(293.1752843,2.754667696);(305.1752843,4.424823997) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.1474414255);(44.99765427,0.1158402107);(55.01838972,0.1043530192);(149.09664,0.0542148594);(155.0708192,0.1105555943);(163.1122901,0.1253093938);(169.0864693,0.0526613885);(217.1592403,0.064493463);(219.1748904,0.0422330777);(243.1748904,0.0387847436);(245.1905404,0.2659300286);(247.169805,0.0939862078);(255.1748904,0.6350042465);(257.1905404,10.40685783);(259.169805,0.1186633086);(261.1490695,0.0377399138);(263.1647196,0.1871965673);(265.1803697,0.1352080363);(271.169805,0.2135048198);(273.185455,0.382487812);(275.1647196,0.0978596767);(275.2011051,13.04649947);(283.169805,2.991188497);(285.1490695,0.075782577);(287.1647196,0.2838598634);(289.1803697,1.308104655);(291.1596342,0.1807387393);(293.1752843,0.0430595863);(301.1803697,17.01509323);(303.1596342,0.8750426652);(319.1909343,50.75030508) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.2209083758);(44.99765427,0.3280548593);(55.01838972,0.1335126718);(99.00821896,0.1395056897);(101.023869,0.1479060764);(103.0395191,0.1179285457);(163.1122901,0.1674774331);(217.1592403,0.2275847014);(219.1748904,0.4127362265);(245.1541549,0.1449812979);(245.1905404,0.4189718356);(247.169805,0.1965828736);(253.1592403,0.1386412629);(255.1748904,1.968390991);(257.1905404,27.42207465);(259.1334195,0.1438144381);(259.169805,0.3054886836);(261.1490695,0.2895980524);(263.1647196,0.5927862952);(265.1803697,0.1755465013);(271.169805,0.6333000999);(273.185455,1.69005745);(275.1647196,0.1456400759);(275.2011051,19.3829652);(283.169805,1.934501976);(287.1647196,0.1756911222);(289.1803697,0.7803988386);(291.1596342,0.1298374424);(301.1803697,17.5509576);(303.1596342,1.711235199);(319.1909343,22.17292354) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,1.884351468);(43.01838972,1.765777808);(44.99765427,4.442820908);(53.00273965,1.263233647);(59.01330434,3.173680415);(61.0289544,1.387491205);(135.08099,1.849083113);(203.1435902,1.257096849);(215.1435902,1.349117937);(217.1592403,4.411965696);(219.1748904,2.778365319);(243.1385048,1.469339095);(245.1541549,1.44281987);(245.1905404,3.479329996);(247.169805,3.028173865);(257.1541549,2.679821368);(257.1905404,10.88645742);(259.1334195,2.197159392);(259.169805,9.263745977);(261.1490695,2.968004717);(271.169805,3.250686156);(273.1490695,2.00491288);(273.185455,2.457864721);(275.1647196,1.768268199);(275.2011051,8.723499359);(285.1490695,1.903269404);(287.1647196,3.061357108);(289.1803697,1.601631901);(301.1803697,3.46372031);(303.1596342,7.015274241);(319.1909343,1.771679653) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Coffee | Coffee and coffee products | Publications | Show | |
| Robusta 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