5-Heptadecenylresorcinol
precursor
Showing entry for 5-Heptadecenylresorcinol
Identification
- PhytoHub ID
- PHUB000553
- Name
- 5-Heptadecenylresorcinol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 346.555
- Monoisotopic Mass
- 346.287180464
- Chemical Formula
- C23H38O2
- IUPAC Name
- 5-[(8Z)-heptadec-8-en-1-yl]benzene-1,3-diol
- InChI Key
- DQSWQRFGZIJUCI-KTKRTIGZSA-N
- InChI Identifier
InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h9-10,18-20,24-25H,2-8,11-17H2,1H3/b10-9-
- SMILES
CCCCCCCC\C=C/CCCCCCCC1=CC(O)=CC(O)=C1
- Structure
Structure for 5-Heptadecenylresorcinol
Calculated Properties
- Solubility (ALOGPS)
- 1.64e-04 g/l
- LogS (ALOGPS)
- -6.33
- LogP (ALOGPS)
- 8.75
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 15
- Polar Surface Area
- 40.46
- Refractivity
- 109.79359999999998
- Polarizability
- 44.953229763109974
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.665057916048886
- pKa (strongest acidic)
- 9.359032641616453
- Number of Rings
- 1
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 90971740
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Alkylresorcinols
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenols
- Super-class
- Benzenoids
- Sub-class
- Benzenediols
- Direct Parent Name
- Resorcinols
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Hydrocarbon derivatives", "Organooxygen compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Resorcinol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.05422664,0.6693706092);(57.06987671,0.6603460562);(85.10117684,0.6515624731);(113.132477,0.6518696077);(123.0440559,1.71091288);(125.132477,1.191658754);(127.148127,0.8845791774);(137.0597059,0.6574317404);(139.148127,0.6578763043);(151.075356,0.650238929);(153.1637771,0.6578763043);(167.1794272,0.6578763043);(181.1950772,0.6578763043);(193.1223062,0.6527103469);(195.2107273,0.6578763043);(207.1379563,0.6578763043);(209.2263773,0.6578763043);(219.1379563,1.191658754);(221.1536063,0.8845791774);(223.2420274,1.70108562);(233.1536063,0.6578763043);(237.2576775,1.62110035);(247.1692564,0.6578763043);(261.1849065,0.6578763043);(275.2005565,0.6578763043);(289.2162066,0.6578763043);(303.2318567,0.6578763043);(319.2631568,0.6825268905);(329.2838922,1.392600061);(331.2631568,0.7788235862);(347.2944569,51.77662154) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03857658,1.148708524);(43.05422664,1.455454668);(57.06987671,1.360709195);(71.08552677,1.298173235);(85.10117684,1.223152421);(99.1168269,1.139101912);(113.132477,1.192568729);(123.0440559,3.867328107);(123.1168269,2.074207812);(125.132477,1.718830819);(137.0597059,1.265010953);(139.148127,1.310732057);(151.075356,1.223227425);(153.1637771,1.310732057);(167.1794272,1.310732057);(179.1066561,1.113719738);(181.1950772,1.310732057);(193.1223062,1.203518574);(195.2107273,1.310732057);(207.1379563,1.310732057);(209.2263773,1.310732057);(219.1379563,1.718830819);(223.2420274,3.345737754);(233.1536063,1.310732057);(237.2576775,2.373539316);(247.1692564,1.310732057);(261.1849065,1.310732057);(275.2005565,1.310732057);(289.2162066,1.310732057);(303.2318567,1.310732057);(347.2944569,6.169339151) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02292652,1.500844126);(41.03857658,4.725742985);(43.05422664,3.167666759);(55.05422664,1.808110219);(57.06987671,1.795247174);(71.08552677,1.117897102);(123.0440559,5.405076505);(125.132477,1.205805276);(137.0597059,0.916693647);(139.148127,1.488679407);(149.0597059,0.9143214467);(153.1637771,1.488679407);(167.1794272,1.488679407);(181.1950772,1.488679407);(195.2107273,1.488679407);(205.1223062,0.9143214467);(207.1379563,1.488679407);(207.2107273,0.9143214467);(209.2263773,1.488679407);(219.1379563,1.205805276);(219.2107273,1.227795571);(221.2263773,1.611381157);(223.2420274,2.912493022);(233.1536063,1.488679407);(237.2576775,1.180677496);(247.1692564,1.488679407);(261.1849065,1.488679407);(275.2005565,1.488679407);(289.2162066,1.488679407);(303.2318567,1.488679407);(329.2838922,0.9180210327) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (275.2744247,0.4582127677);(303.2693393,0.2778493203);(317.2486039,0.29733782);(317.2849894,0.6728286191);(327.2693393,0.7514239778);(345.279904,92.2097595) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (127.1492242,0.6326431306);(221.1547035,0.6326431306);(271.2431246,0.6385739962);(275.2744247,1.616715577);(301.2536893,1.264552426);(303.2693393,2.171007135);(313.2536893,0.86826639);(315.2693393,0.5209414516);(317.2486039,0.939772184);(317.2849894,4.759665859);(327.2693393,1.451984875);(329.2486039,0.6126737447);(345.279904,63.90057334) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00328823,2.912568201);(41.03967374,0.9385218571);(109.029503,1.800089141);(123.045153,1.718446417);(125.1335741,1.320580195);(139.1492242,0.8926876473);(151.0764532,0.8926876473);(153.1648743,0.8926876473);(165.0921032,0.8926876473);(167.1805243,0.8926876473);(179.1077533,0.8926876473);(195.2118244,0.8926876473);(207.1390534,0.8926876473);(209.2274745,0.8926876473);(221.2274745,0.968515432);(233.1547035,0.8926876473);(247.1703536,0.8926876473);(261.1860036,0.8926876473);(271.2431246,2.429050624);(273.2587746,1.333233167);(275.2744247,5.282781906);(299.2380392,0.9042942423);(299.2744247,3.132846291);(301.2536893,3.969651782);(303.2693393,2.443088395);(313.2536893,1.595702873);(315.2693393,1.507508234);(317.2849894,4.552171985);(327.2693393,1.23341435);(329.2486039,3.253687111);(345.279904,1.429574482) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Rye | Cereals and cereal 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