Menaquinone-7
precursor
Showing entry for Menaquinone-7
Identification
- PhytoHub ID
- PHUB002088
- Name
- Menaquinone-7
- Systematic Name
- Not Available
- Synonyms
- Vitamin K2
- CAS Number
- 2124-57-4
- Average Mass
- 649.016
- Monoisotopic Mass
- 648.490631301
- Chemical Formula
- C46H64O2
- IUPAC Name
- 2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl)-3-methyl-1,4-dihydronaphthalene-1,4-dione
- InChI Key
- RAKQPZMEYJZGPI-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C46H64O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3
- SMILES
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)C2=CC=CC=C2C1=O
- Structure
Structure for Menaquinone-7
Calculated Properties
- Solubility (ALOGPS)
- 2.29e-04 g/l
- LogS (ALOGPS)
- -6.45
- LogP (ALOGPS)
- 9.58
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 20
- Polar Surface Area
- 34.14
- Refractivity
- 216.9146000000001
- Polarizability
- 82.52694707892587
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -7.224343414413889
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 2
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Miscellaneous terpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Sesquaterpenoids
- Direct Parent Name
- Sesquaterpenoids
- Alternative Parent Names
- ["Hydrocarbon derivatives", "Naphthalenes", "Organic oxides", "Organooxygen compounds"]
- External Descriptor Annotations
- ["a menaquinone"]
- Substituent Names
- ["Aromatic homopolycyclic compound", "Benzenoid", "Hydrocarbon derivative", "Naphthalene", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Sesquaterpenoid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (69.06988,7.85);(69.06988,7.85);(81.06988,16.0);(81.06988,16.0);(83.08553,11.34);(83.08553,11.34);(135.11683,15.95);(135.11683,15.95);(151.14813,7.23);(187.07536,7.47);(187.07536,7.47);(187.07536,7.47);(205.19508,9.14);(375.23186,6.55);(375.23186,6.55);(443.29446,9.6);(443.29446,9.6);(443.29446,9.6);(449.41418,6.48);(459.32576,6.8);(463.42983,7.78);(497.34141,31.61);(497.34141,31.61);(497.34141,31.61);(499.35706,5.6);(503.38836,5.8);(505.40401,5.8);(511.35706,15.66);(511.35706,15.66);(511.35706,15.66);(513.37271,7.97);(537.37271,6.64);(539.38836,11.8);(563.38836,5.58);(565.40401,14.47);(577.40401,7.19);(579.41966,11.36);(581.43531,10.05);(593.43531,29.08);(605.43531,5.68);(607.45096,15.46);(633.46661,14.42);(633.46661,14.42);(633.46661,14.42);(633.46661,14.42);(633.46661,14.42);(633.46661,14.42);(649.49791,100.0);(649.49791,100.0);(649.49791,100.0);(649.49791,100.0);(649.49791,100.0);(649.49791,100.0);(649.49791,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (69.06988,35.01);(69.06988,35.01);(81.06988,49.01);(81.06988,49.01);(135.11683,75.74);(135.11683,75.74);(147.11683,43.33);(185.05971,34.25);(187.07536,32.0);(187.07536,32.0);(187.07536,32.0);(293.15361,31.59);(307.16926,36.93);(307.16926,36.93);(321.18491,32.38);(331.16926,32.39);(333.18491,37.17);(335.20056,85.0);(375.23186,38.48);(375.23186,38.48);(389.24751,34.77);(399.23186,47.58);(403.26316,45.86);(439.26316,32.77);(457.31011,38.26);(467.29446,97.06);(469.31011,49.55);(471.32576,79.2);(511.35706,32.63);(511.35706,32.63);(511.35706,32.63);(523.35706,36.75);(525.37271,37.15);(535.35706,35.76);(537.37271,34.34);(539.38836,100.0);(565.40401,30.56);(579.41966,33.82);(605.43531,36.82) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (69.06988,24.76);(69.06988,24.76);(81.06988,30.4);(81.06988,30.4);(97.10118,96.4);(135.11683,68.04);(135.11683,68.04);(149.13248,60.47);(149.13248,60.47);(159.11683,100.0);(185.05971,62.63);(187.07536,74.45);(187.07536,74.45);(187.07536,74.45);(199.07536,29.49);(199.07536,29.49);(199.07536,29.49);(199.07536,29.49);(227.17943,29.9);(293.15361,39.59);(303.13796,42.83);(305.15361,27.06);(307.16926,33.78);(307.16926,33.78);(331.16926,27.18);(333.18491,28.53);(335.20056,31.12);(361.21621,54.74);(361.21621,54.74);(371.20056,54.01);(373.21621,34.22);(389.24751,75.81);(439.26316,69.44);(441.27881,24.37);(455.29446,42.13);(457.31011,46.51);(507.32576,55.71);(525.37271,44.62);(561.37271,23.88);(565.40401,66.91);(633.46661,44.25);(633.46661,44.25);(633.46661,44.25);(633.46661,44.25);(633.46661,44.25);(633.46661,44.25) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (647.48335,100.0);(647.48335,100.0);(647.48335,100.0);(647.48335,100.0);(647.48335,100.0);(647.48335,100.0);(647.48335,100.0);(647.48335,100.0);(647.48335,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (81.07097,4.0);(121.10227,5.49);(123.11792,9.54);(137.13357,7.14);(151.14922,7.04);(157.06589,5.69);(183.04515,41.1);(183.04515,41.1);(185.0608,94.59);(185.0608,94.59);(185.0608,94.59);(185.0608,94.59);(185.0608,94.59);(185.0608,94.59);(187.07645,4.07);(191.10775,7.27);(253.1234,16.69);(293.1547,7.9);(321.186,7.81);(335.20165,6.18);(361.2173,5.94);(389.2486,7.81);(403.26425,4.23);(429.2799,6.11);(429.2799,6.11);(457.3112,4.79);(471.32685,6.34);(497.3425,4.45);(497.3425,4.45);(497.3425,4.45);(509.3425,7.2);(509.3425,7.2);(511.35815,6.34);(511.35815,6.34);(525.3738,11.49);(539.38945,11.29);(563.38945,4.63);(563.38945,4.63);(563.38945,4.63);(563.38945,4.63);(563.38945,4.63);(563.38945,4.63);(579.42075,6.71);(631.45205,29.69);(631.45205,29.69);(631.45205,29.69);(631.45205,29.69);(631.45205,29.69);(631.45205,29.69);(631.45205,29.69);(631.45205,29.69);(645.4677,16.12);(647.48335,100.0);(647.48335,100.0);(647.48335,100.0);(647.48335,100.0);(647.48335,100.0);(647.48335,100.0);(647.48335,100.0);(647.48335,100.0);(647.48335,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (65.03967,37.49);(65.03967,37.49);(79.05532,100.0);(103.05532,74.73);(105.07097,30.0);(107.08662,18.9);(119.08662,37.38);(129.07097,33.19);(129.07097,33.19);(143.08662,55.11);(145.10227,20.03);(183.04515,20.9);(183.04515,20.9);(183.11792,23.07);(185.0608,63.9);(185.0608,63.9);(185.0608,63.9);(185.0608,63.9);(185.0608,63.9);(185.0608,63.9);(239.10775,30.32);(443.29555,31.7);(443.29555,31.7);(449.3425,30.7);(457.3112,21.69);(495.32685,32.65);(495.32685,32.65);(497.3425,19.04);(497.3425,19.04);(497.3425,19.04);(509.3425,22.44);(509.3425,22.44);(511.35815,56.85);(511.35815,56.85);(515.38945,18.36);(537.3738,18.65);(549.3738,23.0);(563.38945,47.66);(563.38945,47.66);(563.38945,47.66);(563.38945,47.66);(563.38945,47.66);(563.38945,47.66);(565.4051,32.26);(565.4051,32.26);(565.4051,32.26);(565.4051,32.26);(575.38945,22.58);(607.45205,27.21);(607.45205,27.21);(619.48844,34.26);(631.45205,76.19);(631.45205,76.19);(631.45205,76.19);(631.45205,76.19);(631.45205,76.19);(631.45205,76.19);(631.45205,76.19);(631.45205,76.19);(647.48335,27.9);(647.48335,27.9);(647.48335,27.9);(647.48335,27.9);(647.48335,27.9);(647.48335,27.9);(647.48335,27.9);(647.48335,27.9);(647.48335,27.9) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Common buckwheat | Cereals and cereal products | Publications | Show | |
| Natto | Soy and soy products | Publications | Show | |
| Sauerkraut | Vegetables, Cabbages | 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