PhytoHub: Showing entry for Cardanol [(15:1)-]

Cardanol [(15:1)-]

Identification

PhytoHub ID

PHUB000582

Name

Cardanol [(15:1)-]

Systematic Name

Not Available

Synonyms

Anacardol
Ginkgol

CAS Number

Not Available

Average Mass

302.502

Monoisotopic Mass

302.260965715

Chemical Formula

C₂₁H₃₄O

IUPAC Name

3-[(8Z)-pentadec-8-en-1-yl]phenol

InChI Key

YLKVIMNNMLKUGJ-FPLPWBNLSA-N

InChI Identifier

InChI=1S/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h7-8,15,17-19,22H,2-6,9-14,16H2,1H3/b8-7-

SMILES

CCCCCC\C=C/CCCCCCCC1=CC(O)=CC=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 3.38e-05 g/l
LogS (ALOGPS): -6.95
LogP (ALOGPS): 8.76
Hydrogen Acceptors: 1
Hydrogen Donors: 1
Rotatable Bond Count: 13
Polar Surface Area: 20.23
Refractivity: 98.61070000000001
Polarizability: 39.791120437521315
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -5.478421324745947
pKa (strongest acidic): 10.105147601678176
Number of Rings: 1
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 146
PubChem: 5281854
Chemistry Dashboard: DTXSID30872878
KNApSAcK: C00002643
PeakForestCompound: 000448

Taxonomy as Food Phytochemical

Family: Miscellaneous phytochemicals
Class: Miscellaneous phytochemicals
Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Phenols
Super-class: Benzenoids
Sub-class: 1-hydroxy-4-unsubstituted benzenoids
Direct Parent Name: 1-hydroxy-4-unsubstituted benzenoids
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "Benzene and substituted derivatives", "Hydrocarbon derivatives", "Organooxygen compounds"]
External Descriptor Annotations: ["phenols"]
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"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,2.366195656);(29.03857442,2.754340514);(41.03857442,2.484839349);(43.05422362,3.308239251);(55.05422362,2.457530167);(57.06987282,3.271891067);(69.06987282,2.752923388);(71.08552202,3.707553105);(97.10117122,2.638678629);(107.0491377,9.356495072);(111.1168204,2.376060383);(119.0491377,2.355824127);(121.0647869,3.13651955);(123.1168204,4.096966019);(125.1324696,5.86173775);(133.0647869,2.331263147);(135.0804361,2.319983165);(139.1481188,3.070364044);(147.0804361,2.307209011);(149.0960853,3.071811323);(153.163768,3.03903033);(163.1117345,3.040448214);(167.1794172,3.00832969);(175.1117345,2.536312335);(177.1273837,3.415781867);(181.1950664,2.951721839);(203.1430329,2.428315181);(231.1743313,5.386226902);(245.1899805,2.818757252);(259.2056297,2.787237458);(273.2212789,2.561414213)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.05477522,0.8838555502);(57.07042529,0.8690084266);(71.08607535,0.8490909879);(85.10172542,0.8558982517);(95.04968984,0.842619511);(97.10172542,1.533961757);(99.11737548,1.139604004);(111.1173755,0.8410550429);(121.0653399,0.8508517873);(125.1330255,0.8475425256);(135.08099,0.8398206393);(139.1486756,0.8577851167);(149.09664,0.838418391);(153.1643257,0.8577851167);(163.1122901,0.8406542174);(167.1799757,0.8577851167);(177.1279402,0.8431028953);(181.1956258,0.8577851167);(191.1435902,0.8478479899);(195.2112759,2.217994352);(203.1435902,1.55376799);(205.1592403,1.153376171);(209.2269259,2.113703965);(217.1592403,0.8577851167);(231.1748904,0.8577851167);(245.1905404,0.8577851167);(259.2061905,0.8577851167);(273.2218405,0.844489009);(275.2374906,0.8899262743);(285.2582261,1.815769314);(303.2687907,68.82536001)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(41.03912516,2.410855715);(43.05477522,3.28922626);(53.03912516,2.129870287);(55.05477522,2.238364623);(57.07042529,2.977296419);(71.08607535,2.767525028);(85.10172542,2.67970676);(95.08607535,3.611514428);(97.10172542,2.968244388);(111.1173755,2.312528823);(121.0653399,2.560918208);(125.1330255,2.413854547);(135.08099,2.422796024);(139.1486756,2.722990026);(149.09664,2.354702215);(153.1643257,2.722990026);(163.1122901,2.238999504);(167.1799757,2.722990026);(177.1279402,2.294893404);(181.1956258,2.722990026);(191.1435902,2.49866909);(195.2112759,6.95062769);(203.1435902,3.570797823);(205.1592403,2.291419399);(209.2269259,4.930926841);(217.1592403,2.722990026);(231.1748904,2.722990026);(245.1905404,2.722990026);(259.2061905,2.722990026);(259.242576,2.449515993);(303.2687907,13.85282633)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03912516,9.799631268);(43.05477522,7.530333997);(53.03912516,4.945197618);(55.05477522,5.319381175);(57.07042529,4.229477765);(67.05477522,2.59975145);(69.07042529,2.285007382);(71.08607535,2.678992793);(83.08607535,2.763686458);(109.1017254,1.870290788);(123.1173755,1.870290788);(137.1330255,1.870290788);(139.1486756,3.045169061);(151.1486756,1.870290788);(153.1643257,3.045169061);(165.1643257,1.870290788);(167.1799757,3.045169061);(175.1122901,1.870290788);(179.1799757,1.870290788);(181.1956258,3.045169061);(189.1279402,1.870290788);(191.1799757,2.511517973);(193.1956258,3.296161701);(195.2112759,5.957651862);(203.1435902,2.466535713);(209.2269259,2.415135566);(217.1592403,3.045169061);(231.1748904,3.045169061);(245.1905404,3.045169061);(259.2061905,3.045169061);(285.2582261,1.877858479)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(43.05477522,0.0864241598);(67.01838972,0.0918802929);(71.08607535,0.0859638898);(85.10172542,0.0859638898);(93.03403978,0.1697858397);(97.10172542,0.1632057305);(99.11737548,0.2472454737);(107.0496898,0.1141728198);(111.1173755,0.0859638898);(125.1330255,0.0864241598);(139.1486756,0.0864241598);(153.1643257,0.0864241598);(163.1122901,0.0864241598);(167.1799757,0.0864241598);(177.1279402,0.0864241598);(181.1956258,0.0864241598);(191.1435902,0.0864241598);(203.1435902,0.163293134);(205.1592403,0.2472454737);(217.1592403,0.0864241598);(231.1748904,0.0864241598);(245.1905404,0.0864241598);(259.2061905,0.0896924761);(269.2269259,0.0859682003);(271.2061905,0.0882473554);(271.242576,0.1776830391);(273.2218405,0.3403350964);(275.2374906,0.2175836291);(283.242576,0.7745925692);(285.2218405,0.3020290183);(301.2531407,95.43205826)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(43.05477522,0.4146537504);(93.03403978,0.5201059923);(97.10172542,0.6165679975);(99.11737548,0.7714205117);(107.0496898,0.6156815623);(111.1173755,0.410247971);(125.1330255,0.4146537504);(139.1486756,0.4146537504);(153.1643257,0.4146537504);(163.1122901,0.4146537504);(167.1799757,0.4146537504);(177.1279402,0.4146537504);(181.1956258,0.4146537504);(191.1435902,0.4146537504);(203.1435902,0.6176924227);(205.1592403,0.7714205117);(217.1592403,0.4146537504);(231.1748904,0.4146537504);(245.1905404,0.4146537504);(257.2269259,0.6569518487);(259.2061905,0.4321105884);(259.242576,1.287317823);(269.2269259,0.982006724);(271.2061905,0.6916593188);(271.242576,0.6812742527);(273.2218405,1.529259639);(275.2374906,0.6848665009);(283.242576,1.770494076);(285.2218405,0.4152938933);(285.2218405,1.266861912);(301.2531407,80.30292145)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.03912516,2.625260629);(43.05477522,2.513788305);(55.05477522,2.261335405);(69.07042529,2.261335405);(93.03403978,5.327951509);(95.08607535,2.28923045);(97.10172542,3.208035552);(107.0496898,5.597431883);(125.1330255,2.513788305);(139.1486756,2.513788305);(153.1643257,2.513788305);(163.1122901,2.513788305);(167.1799757,2.513788305);(177.1279402,2.513788305);(181.1956258,2.513788305);(191.1435902,2.513788305);(193.1956258,2.727317639);(203.1435902,3.71872408);(217.1592403,2.513788305);(231.1748904,2.513788305);(245.1905404,2.513788305);(259.2061905,3.03967573);(259.242576,5.622086177);(269.2269259,3.053660852);(271.2061905,2.268642816);(271.242576,4.103948054);(273.2218405,2.756129666);(275.2374906,2.902649536);(283.242576,3.473267023);(285.2218405,7.434068364);(301.2531407,5.163789566)

Food Sources

No food source information available

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

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Showing entry for Cardanol [(15:1)-]