PhytoHub: Showing entry for Carvomenthenol (4-)

Carvomenthenol (4-)

Identification

PhytoHub ID

PHUB000032

Name

Carvomenthenol (4-)

Systematic Name

Not Available

Synonyms

Terpineol (4-)

CAS Number

Not Available

Average Mass

154.253

Monoisotopic Mass

154.1357652

Chemical Formula

C₁₀H₁₈O

IUPAC Name

(1S)-4-methyl-1-(propan-2-yl)cyclohex-3-en-1-ol

InChI Key

WRYLYDPHFGVWKC-SNVBAGLBSA-N

InChI Identifier

InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3/t10-/m1/s1

SMILES

CC(C)[C@]1(O)CCC(C)=CC1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.50e+00 g/l
LogS (ALOGPS): -1.79
LogP (ALOGPS): 2.81
Hydrogen Acceptors: 1
Hydrogen Donors: 1
Rotatable Bond Count: 1
Polar Surface Area: 20.23
Refractivity: 48.30789999999999
Polarizability: 18.975854030004072
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -0.6121113415408137
pKa (strongest acidic): 19.999288199495165
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: Yes
MDDR-like Rule: No

External Links

PubChem: 2724161
FooDB (Compounds): FDB014586
PeakForestCompound: 000027

Taxonomy as Food Phytochemical

Family: Terpenoids
Class: Monoterpenoids
Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Prenol lipids
Super-class: Lipids and lipid-like molecules
Sub-class: Monoterpenoids
Direct Parent Name: Menthane monoterpenoids
Alternative Parent Names: ["Hydrocarbon derivatives", "Monocyclic monoterpenoids", "Tertiary alcohols"]
External Descriptor Annotations: Not Available
Substituent Names: ["Alcohol", "Aliphatic homomonocyclic compound", "Hydrocarbon derivative", "Monocyclic monoterpenoid", "Organic oxygen compound", "Organooxygen compound", "P-menthane monoterpenoid", "Tertiary alcohol"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.898680676);(39.02292522,3.642960513);(41.03857442,4.3779836);(42.04639902,1.27257403);(43.05422362,7.242702794);(45.06987282,1.256529411);(53.03857442,3.613456724);(54.04639902,2.872985486);(55.01783932,2.513057696);(55.05422362,4.466539662);(67.05422362,13.68304357);(68.06204822,2.071554653);(69.03348852,1.228506578);(69.06987282,4.356346437);(71.04913772,2.454720756);(81.06987282,6.038374006);(82.07769742,1.569993479);(83.04913772,2.081847918);(83.08552202,2.517234568);(93.06987282,3.737777234);(95.04913772,1.359706853);(99.08043612,2.239803131);(110.0726115,1.785421294);(111.0804361,7.401309277);(112.0882607,1.334288772);(113.0960853,1.706330506);(127.1117345,2.076420723);(136.124645,1.426757654);(137.1324696,1.899009542);(138.1039099,1.365406549);(139.1117345,4.508675905)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.731788813);(39.02292522,1.649400881);(41.03857442,1.990587219);(43.05422362,4.630917101);(53.03857442,1.968063317);(54.04639902,1.183612643);(55.05422362,1.66358207);(59.03115062,0.9732893522);(67.05422362,3.259139041);(69.06987282,1.028008283);(71.03115062,1.110687405);(73.01041552,0.9810666734);(73.04679982,6.197198761);(75.02606472,2.914764321);(75.06244902,1.212845944);(81.06987282,3.516362069);(89.04171392,2.896133958);(90.04953852,1.033291113);(91.05736312,1.80357448);(137.1324696,2.337662555);(143.0886615,1.071192679);(155.0886615,1.701179365);(157.1043107,1.110565467);(167.0886615,0.9347326439);(171.1199599,1.407192418);(182.1121353,0.9130723309);(183.1199599,5.442245883);(197.1356091,1.045591744);(210.1434337,1.113729624);(211.1512583,5.701808646);(212.153653,1.076425666)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,2.720919251);(39.02292522,3.291497981);(41.00219012,1.631142182);(41.03857442,4.298881215);(42.04639902,1.336493433);(43.01783932,1.519888283);(43.05422362,7.250198986);(44.06204822,1.249570601);(45.06987282,1.237044527);(53.03857442,3.655827185);(54.04639902,2.299312857);(55.01783932,1.58696172);(55.05422362,3.032198888);(67.05422362,3.244838732);(68.06204822,1.3356877);(69.06987282,1.097277655);(71.04913772,1.357914565);(81.06987282,4.439618892);(82.07769742,1.104715168);(83.04913772,2.081605083);(83.08552202,1.749874842);(85.06478692,1.137109636);(93.06987282,1.71536854);(95.04913772,1.435015284);(99.08043612,1.307970425);(110.0726115,2.16140292);(111.0804361,5.219053897);(112.0882607,1.409900948);(127.1117345,1.595179422);(137.1324696,1.805711277);(139.1117345,3.114968118)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.05477522,0.1350283104);(53.03912516,0.133394025);(55.05477522,0.3172952738);(57.07042529,0.6321647396);(59.08607535,0.2032307342);(67.05477522,0.4473756466);(69.07042529,0.5795027513);(71.04968984,0.1485184014);(71.08607535,0.1620103281);(73.06533991,0.1224846898);(81.07042529,0.7666368358);(83.08607535,0.8360843774);(85.10172542,0.2334151277);(93.07042529,2.449917719);(95.08607535,1.597162203);(97.10172542,0.7682201717);(99.08098997,0.091187397);(101.09664,0.1450118632);(107.0860754,0.1382748695);(109.1017254,0.2923138795);(111.08099,1.825254734);(111.1173755,0.4912334614);(113.09664,2.306748328);(115.1122901,0.3526094976);(121.1017254,0.5379667678);(125.09664,0.2024465818);(127.1122901,0.4846858196);(129.1279402,0.9734891994);(137.1330255,42.46324551);(139.1122901,0.3997970569);(155.1435902,39.7632937)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(41.03912516,0.6584013767);(43.05477522,2.024284701);(45.07042529,0.9347249065);(51.0234751,0.438872091);(53.03912516,2.865399688);(55.05477522,1.424182835);(57.07042529,3.139190855);(59.08607535,1.012553201);(67.05477522,5.776632158);(69.07042529,3.625031737);(71.04968984,0.3945027075);(71.08607535,0.7758229529);(79.05477522,0.4086774133);(81.07042529,3.610975437);(83.08607535,1.974557824);(85.10172542,0.6084652765);(87.08098997,0.4559146108);(93.07042529,4.697037447);(95.08607535,3.895256981);(97.10172542,4.341941164);(109.1017254,0.4425862172);(111.08099,3.47679985);(111.1173755,1.195481707);(113.09664,2.625215618);(115.1122901,0.7919910196);(121.1017254,1.10914111);(125.09664,0.3881966833);(129.1279402,0.9603014928);(137.1330255,26.05024771);(139.1122901,0.563658978);(155.1435902,19.33395425)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03912516,2.325371969);(43.05477522,1.308261996);(45.07042529,0.3655974555);(51.0234751,5.068858978);(53.03912516,9.56775076);(55.05477522,7.118251203);(57.07042529,7.616125927);(59.08607535,1.904509368);(65.03912516,0.8799406149);(67.05477522,9.977380458);(69.07042529,5.354610545);(71.04968984,1.210829839);(71.08607535,2.006529002);(73.06533991,0.6239272569);(79.05477522,1.608159132);(81.07042529,7.958926537);(83.08607535,4.841797986);(85.10172542,1.978885016);(93.07042529,4.15406376);(95.08607535,2.796190911);(97.06533991,0.5059701586);(97.10172542,1.65596021);(107.0860754,2.187628697);(109.1017254,3.465013341);(111.08099,0.6240233457);(111.1173755,4.125355471);(121.1017254,4.152772595);(127.1122901,0.4284900514);(129.1279402,0.4315887956);(137.1330255,3.188162724);(139.1122901,0.5690658964)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.2093664756);(39.0234751,0.0210623729);(41.03912516,0.0207104312);(43.05477522,0.0256123708);(51.0234751,0.0080537634);(53.03912516,0.0154801323);(55.05477522,0.0210047916);(67.05477522,0.0592177069);(69.03403978,0.0068371594);(69.07042529,0.0210207343);(71.04968984,0.0223640368);(79.05477522,0.0715987427);(81.07042529,0.3571970416);(83.08607535,0.2067315971);(85.06533991,0.0509626701);(87.08098997,0.0080669477);(91.05477522,0.0630672541);(93.07042529,0.2354018638);(95.08607535,0.0553641339);(97.06533991,0.0186893795);(109.0653399,0.2071310189);(109.1017254,0.0577550645);(111.08099,0.568431571);(113.09664,0.0551767916);(119.0860754,0.0934997879);(123.08099,0.0185679545);(125.09664,0.12612671);(127.1122901,0.1191205531);(135.1173755,14.27404893);(137.09664,0.3743405992);(153.1279402,82.60799141)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.4302765903);(39.0234751,0.1193369148);(41.03912516,0.2770089652);(43.05477522,0.2079246938);(51.0234751,0.1049774951);(53.03912516,0.1453600944);(55.05477522,0.2601427081);(67.05477522,0.3008737253);(69.03403978,0.11883228);(71.04968984,0.2404819072);(79.05477522,0.260902788);(81.07042529,1.453114536);(83.04968984,0.0821116877);(83.08607535,0.5414752894);(85.06533991,0.2709174869);(91.05477522,0.4008535176);(93.07042529,2.601197236);(95.08607535,1.561938144);(97.06533991,0.1016289442);(99.08098997,0.1045359751);(109.0653399,2.51742056);(109.1017254,0.3165341114);(111.08099,3.501198567);(113.09664,0.7585291347);(119.0860754,0.1193790284);(123.08099,0.0921955177);(125.09664,0.1522369646);(127.1122901,0.5080372625);(135.1173755,22.4027729);(137.09664,1.076530405);(153.1279402,58.97127457)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(17.00273965,0.8262087455);(39.0234751,1.76772106);(41.03912516,1.060239771);(51.0234751,0.9421465902);(53.03912516,1.486556124);(55.05477522,1.188128312);(65.03912516,2.698542212);(67.05477522,3.238852788);(69.03403978,2.791248457);(71.04968984,2.318170628);(79.05477522,4.340338841);(81.07042529,8.121323072);(83.04968984,0.8134264583);(83.08607535,2.918289893);(85.06533991,2.146886434);(93.03403978,0.942193913);(93.07042529,2.988169679);(95.04968984,3.212567401);(95.08607535,1.06084372);(97.06533991,1.881889202);(109.0653399,5.778705861);(109.1017254,0.820897035);(111.08099,7.454589531);(113.09664,2.033982275);(119.0860754,2.676176119);(121.0653399,2.633118066);(123.08099,1.216372581);(127.1122901,1.254356053);(135.1173755,3.648733674);(137.09664,11.59782387);(153.1279402,14.14150164)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(81.06988,26.08);(81.06988,26.08);(81.06988,26.08);(93.06988,8.33);(93.06988,8.33);(95.08553,55.17);(95.08553,55.17);(97.10118,33.42);(97.10118,33.42);(111.11683,12.07);(111.11683,12.07);(121.10118,7.64);(121.10118,7.64);(121.10118,7.64);(121.10118,7.64);(137.13248,100.0);(137.13248,100.0);(137.13248,100.0);(137.13248,100.0);(155.14304,8.59);(155.14304,8.59);(155.14304,8.59);(155.14304,8.59)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(43.05423,46.84);(55.05423,28.2);(55.05423,28.2);(67.05423,24.37);(69.06988,41.7);(81.06988,85.43);(81.06988,85.43);(81.06988,85.43);(83.08553,26.48);(83.08553,26.48);(93.06988,64.18);(93.06988,64.18);(95.08553,99.33);(95.08553,99.33);(97.10118,72.45);(97.10118,72.45);(111.11683,20.19);(111.11683,20.19);(115.11174,27.03);(115.11174,27.03);(115.11174,27.03);(115.11174,27.03);(115.11174,27.03);(121.10118,21.77);(121.10118,21.77);(121.10118,21.77);(121.10118,21.77);(137.13248,100.0);(137.13248,100.0);(137.13248,100.0);(137.13248,100.0);(155.14304,16.55);(155.14304,16.55);(155.14304,16.55);(155.14304,16.55)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03858,36.63);(43.05423,26.57);(55.05423,22.77);(55.05423,22.77);(67.05423,12.27);(69.06988,15.19);(79.05423,16.63);(79.05423,16.63);(81.06988,15.67);(81.06988,15.67);(81.06988,15.67);(93.06988,100.0);(93.06988,100.0);(95.08553,27.5);(95.08553,27.5);(97.10118,12.34);(97.10118,12.34);(121.10118,11.74);(121.10118,11.74);(121.10118,11.74);(121.10118,11.74)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(153.12849,100.0);(153.12849,100.0);(153.12849,100.0);(153.12849,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(135.11792,14.21);(135.11792,14.21);(135.11792,14.21);(135.11792,14.21);(153.12849,100.0);(153.12849,100.0);(153.12849,100.0);(153.12849,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(43.05532,30.24);(67.05532,17.04);(83.08662,9.51);(83.08662,9.51);(85.06589,9.74);(91.05532,34.61);(93.07097,100.0);(95.05024,30.23);(95.05024,30.23);(97.06589,9.73);(97.06589,9.73);(109.06589,23.63);(109.06589,23.63);(109.06589,23.63);(111.08154,39.17);(111.08154,39.17);(111.08154,39.17);(111.08154,39.17);(119.08662,58.63);(119.08662,58.63);(135.11792,72.36);(135.11792,72.36);(135.11792,72.36);(135.11792,72.36);(153.12849,28.86);(153.12849,28.86);(153.12849,28.86);(153.12849,28.86)

Food Sources

	Name	Group
	Apple	Fruit, Pomes	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

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Showing entry for Carvomenthenol (4-)