16-O-Methylcafestol
precursor
Showing entry for 16-O-Methylcafestol
Identification
- PhytoHub ID
- PHUB000001
- Name
- 16-O-Methylcafestol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 330.468
- Monoisotopic Mass
- 330.219494826
- Chemical Formula
- C21H30O3
- IUPAC Name
- [(1S,4S,12S,13R,16S,17R)-17-methoxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-17-yl]methanol
- InChI Key
- BDVVNPOGDNWUOI-VVHJISIGSA-N
- InChI Identifier
InChI=1S/C21H30O3/c1-19-8-6-17-15(7-10-24-17)16(19)5-9-20-11-14(3-4-18(19)20)21(12-20,13-22)23-2/h7,10,14,16,18,22H,3-6,8-9,11-13H2,1-2H3/t14-,16+,18-,19+,20-,21-/m0/s1
- SMILES
CO[C@]1(CO)C[C@]23C[C@@H]1CC[C@H]2[C@]1(C)CCC2=C(C=CO2)[C@H]1CC3
- Structure
Structure for 16-O-Methylcafestol
Calculated Properties
- Solubility (ALOGPS)
- 7.30e-03 g/l
- LogS (ALOGPS)
- -4.66
- LogP (ALOGPS)
- 3.64
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 2
- Polar Surface Area
- 42.6
- Refractivity
- 93.3013
- Polarizability
- 0.0
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.729103849493244
- pKa (strongest acidic)
- 14.358205957739798
- Number of Rings
- 5
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 68103163
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Diterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Naphthofurans
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Not Available
- Direct Parent Name
- Naphthofurans
- Alternative Parent Names
- ["Benzofurans", "Dialkyl ethers", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Oxacyclic compounds", "Primary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alcohol", "Aromatic heteropolycyclic compound", "Benzofuran", "Dialkyl ether", "Ether", "Furan", "Heteroaromatic compound", "Hydrocarbon derivative", "Naphthofuran", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Primary 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 | (95.04968984,0.6022637461);(133.0653399,0.5904650457);(135.08099,0.8685681741);(147.08099,0.6098892452);(149.09664,1.28604255);(161.09664,0.5795267708);(163.1122901,0.8587056931);(167.1072047,0.5549566825);(169.1228548,0.8219775811);(181.1228548,0.5893840633);(183.1385048,1.209709048);(195.1385048,0.5547998901);(197.1541549,0.8207310291);(235.169805,0.7870701808);(237.185455,1.267909843);(241.1592403,0.4903930066);(249.185455,0.3931093658);(255.1748904,1.682859822);(257.1905404,0.6030565933);(259.2061905,0.6965173929);(261.185455,0.4276695725);(263.2011051,0.96571808);(281.1905404,0.941961985);(283.2061905,0.3826620758);(299.2011051,2.102903888);(301.2167552,0.646492209);(301.2167552,0.9800925012);(303.1960197,0.6973405914);(313.2167552,8.368768436);(315.1960197,1.686678223);(331.2273199,66.93177671) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (93.03403978,1.341705047);(95.04968984,3.600149282);(133.0653399,1.861252495);(135.08099,1.764952404);(147.08099,1.83011927);(149.09664,2.885551177);(161.09664,1.588997997);(163.1122901,1.647474596);(167.1072047,1.447575539);(169.1228548,1.664217751);(181.1228548,1.984448594);(183.1385048,2.15147586);(195.1385048,1.438386462);(197.1541549,1.650260114);(217.1592403,1.148135678);(219.1748904,1.280927377);(235.169805,2.586989655);(237.185455,4.443975539);(241.1592403,2.166746068);(243.1748904,2.161817952);(245.1905404,2.393189771);(255.1748904,1.228135549);(263.2011051,5.77328587);(281.1905404,2.445439477);(283.2061905,2.430181291);(299.2011051,3.521412118);(303.1960197,1.891595917);(305.2116698,1.658106626);(313.2167552,13.50568498);(315.1960197,4.658288705);(331.2273199,19.84952084) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,2.79909946);(43.05477522,3.820720665);(51.0234751,2.773679002);(53.03912516,3.861002554);(57.07042529,2.735948737);(67.05477522,1.8463072);(69.07042529,1.830551985);(79.05477522,5.41220476);(93.07042529,6.943710416);(95.08607535,1.972728868);(105.0704253,1.816829846);(107.0860754,4.341800784);(121.1017254,1.778436155);(133.0653399,1.727004565);(147.1173755,3.851771907);(151.1122901,1.903249157);(161.1330255,3.813971308);(165.0915547,1.764609454);(165.1279402,1.867393608);(173.1330255,8.83276573);(175.1486756,4.119696553);(187.1486756,9.24067027);(189.1643257,1.64459077);(211.1486756,2.42938085);(241.1592403,2.153683758);(243.1748904,2.650282952);(245.1541549,2.070145583);(283.2061905,1.795276437);(301.1803697,1.643751163);(303.1960197,2.65149633);(315.1960197,3.907239174) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.3965993043);(25.00782503,0.0776086028);(29.00273965,0.2015018499);(31.01838972,0.2184487136);(41.00273965,0.2275779443);(43.01838972,0.1116966128);(87.04460446,0.3073317327);(89.06025453,0.1317335893);(93.03403978,0.0858722061);(133.0653399,0.1688818236);(147.08099,0.0730663843);(161.09664,0.1688818236);(167.1072047,0.1688818236);(181.1228548,0.0730663843);(195.1385048,0.1688818236);(235.169805,0.0813133102);(267.1748904,0.2251403218);(269.1905404,0.349031748);(279.1748904,0.2596891697);(281.1905404,0.6556755997);(283.169805,0.3502009104);(287.2011051,0.1000058698);(295.169805,0.1053012697);(297.185455,1.737260074);(299.2011051,0.1111148937);(299.2011051,4.073804024);(301.1803697,0.5218166975);(303.1960197,0.1314654963);(311.2011051,6.958856728);(313.1803697,1.841044954);(329.2116698,79.91824831) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.5571068217);(41.00273965,0.5129045631);(43.01838972,0.2634804551);(93.03403978,0.1273922622);(133.0653399,0.2129812241);(161.09664,0.2129812241);(167.1072047,0.2129812241);(195.1385048,0.2129812241);(235.169805,0.1445858903);(265.1592403,0.2635716498);(267.1748904,5.016015271);(269.1905404,3.29806032);(271.169805,0.1818815366);(273.185455,0.2048382957);(279.1748904,0.2762994178);(281.1541549,0.8673819154);(281.1905404,2.265828788);(283.169805,7.730945766);(287.1647196,0.1238638241);(287.2011051,0.1616544726);(295.169805,0.2934306621);(295.169805,0.1570045259);(297.185455,6.975626223);(299.1647196,0.7926561421);(299.2011051,0.726505033);(299.2011051,17.78848308);(301.1803697,0.9734618056);(303.1960197,0.7073114163);(311.2011051,5.19529685);(313.1803697,7.671062638);(329.2116698,35.87142548) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (55.01838972,1.35749627);(67.01838972,0.9428899882);(87.04460446,1.237337409);(239.1435902,0.9616562579);(241.1592403,1.026261275);(253.1592403,1.283435782);(255.1748904,1.393783552);(265.1592403,1.849415109);(267.1748904,8.35795018);(269.1541549,2.260963376);(269.1905404,7.764392326);(271.169805,2.436914338);(273.185455,1.311010141);(281.1541549,6.668549935);(281.1905404,1.67790892);(283.1334195,1.195898297);(283.169805,20.49653121);(285.1490695,1.697034716);(287.1647196,2.380328762);(295.169805,1.176437471);(297.1490695,1.138019488);(297.1490695,1.325197162);(297.185455,4.741062371);(299.1647196,2.723623881);(299.2011051,2.413067519);(299.2011051,3.296741611);(301.1803697,2.863977698);(303.1960197,1.225269704);(311.2011051,1.528249763);(313.1803697,10.10924986);(329.2116698,1.159345628) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Coffee | Coffee and coffee products | Publications | Show | |
| Green robusta coffee | Coffee and coffee products | Publications | Show | |
| Roasted 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