Sitosterol ferulate
precursor
Showing entry for Sitosterol ferulate
Identification
- PhytoHub ID
- PHUB000641
- Name
- Sitosterol ferulate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 590.889
- Monoisotopic Mass
- 590.433510348
- Chemical Formula
- C39H58O4
- IUPAC Name
- (1S,7R,9aS,11aS)-1-[(2S,5S)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
- InChI Key
- ROUSJNZGMHNWOS-ZJNSRLKFSA-N
- InChI Identifier
InChI=1S/C39H58O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,13,17-18,23,25-26,28,30-34,40H,8-9,12,14-16,19-22,24H2,1-7H3/b18-11+/t26-,28-,30+,31?,32-,33?,34?,38+,39-/m0/s1
- SMILES
CC[C@@H](CC[C@H](C)[C@@H]1CCC2C3CC=C4C[C@@H](CC[C@@]4(C)C3CC[C@@]12C)OC(=O)\C=C\C1=CC(OC)=C(O)C=C1)C(C)C
- Structure
Structure for Sitosterol ferulate
Calculated Properties
- Solubility (ALOGPS)
- 7.34e-06 g/l
- LogS (ALOGPS)
- -7.91
- LogP (ALOGPS)
- 8.42
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 11
- Polar Surface Area
- 55.760000000000005
- Refractivity
- 177.77789999999996
- Polarizability
- 71.17398150187421
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.888809985284878
- pKa (strongest acidic)
- 9.867762478436973
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Not Available
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Triterpenoids
- Direct Parent Name
- Triterpenoids
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "C24-propyl sterols and derivatives", "Carbonyl compounds", "Cinnamic acid esters", "Coumaric acids and derivatives", "Delta-5-steroids", "Enoate esters", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds", "Steroid esters", "Styrenes"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Alpha,beta-unsaturated carboxylic ester", "Anisole", "Aromatic homopolycyclic compound", "Benzenoid", "C24-propyl-sterol-skeleton", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Cinnamic acid ester", "Cinnamic acid or derivatives", "Coumaric acid or derivatives", "Delta-5-steroid", "Enoate ester", "Ether", "Hydrocarbon derivative", "Hydroxycinnamic acid or derivatives", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenol ether", "Phenoxy compound", "Steroid", "Steroid ester", "Styrene", "Triterpenoid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (85.10117684,0.753247377);(99.1168269,1.872040769);(113.132477,0.8262337616);(123.0440559,0.8922638021);(135.0440559,5.434738204);(137.0597059,1.378224344);(139.075356,1.173015992);(141.1637771,0.9676731152);(149.0597059,0.7174908984);(159.0440559,1.358368387);(175.0389705,1.311362654);(177.0546206,8.021502827);(395.3672279,1.103041375);(397.382878,5.974427921);(415.3934427,5.424420943);(449.2686361,0.9371801535);(451.2842861,0.6292202976);(455.3883573,0.9383410072);(467.3883573,0.7326043075);(477.2999362,0.6712592527);(491.3155863,1.302779364);(505.3312363,0.7326043075);(547.3781865,0.8408654256);(549.3938366,1.758246383);(559.414572,0.5780793796);(561.3938366,0.6073879166);(563.4094867,1.041100223);(563.4458722,0.5588542077);(573.4302221,2.682056082);(575.4094867,1.069633577);(591.4407868,15.96311306) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (83.08552677,0.8157854077);(85.10117684,0.846485191);(95.08552677,1.118395181);(97.10117684,1.000858233);(99.1168269,4.92774261);(113.132477,1.421876857);(135.0440559,5.178376419);(137.0597059,1.924550708);(141.1637771,0.9565214807);(149.0597059,2.712385452);(159.0440559,1.689500283);(177.0546206,4.934022365);(297.2576775,1.107874712);(299.2733275,1.054900928);(315.2682422,1.007712914);(341.3202777,0.7983408872);(353.3202777,1.097124241);(355.3359278,1.331863224);(357.3515779,1.396365321);(369.3515779,0.8223880013);(385.382878,1.321131227);(395.3672279,0.8458902619);(397.382878,4.66517164);(415.3934427,4.227298327);(467.3883573,0.9261388756);(491.3155863,1.159634847);(505.3312363,0.9261388756);(561.4302221,0.8928613806);(573.4302221,0.829697431);(575.4094867,0.7832031749);(591.4407868,1.190035945) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (55.05422664,1.496599403);(65.03857658,0.9241302799);(83.08552677,1.471965391);(85.10117684,0.8326003813);(97.10117684,0.9306001347);(99.1168269,4.401001725);(105.0334912,1.192276633);(107.0491413,1.055257432);(113.132477,0.8331236552);(123.0440559,1.39948465);(135.0440559,2.354783108);(149.0597059,0.8734273113);(257.2263773,1.047546096);(285.2576775,1.453756123);(299.2733275,0.9512969268);(315.2682422,1.370910531);(339.3046277,0.8869663235);(341.3202777,1.050214535);(353.3202777,0.9002749919);(355.3359278,1.70602242);(367.3359278,0.8862269023);(369.3515779,1.028245223);(371.3672279,1.404505721);(381.3515779,0.816107515);(383.3672279,1.647072082);(395.3672279,0.8511227284);(409.3464925,0.9259659055);(413.3777926,0.9972015389);(477.2999362,0.792767093);(563.4094867,0.8264026958);(575.4094867,1.842218135) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (149.0608031,1.447257262);(175.0400677,6.657047552);(193.0506323,2.702826195);(395.3683251,4.405156618);(413.3788898,21.06305197);(589.4262339,49.21717263) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (121.029503,0.9782799329);(133.029503,1.019128706);(135.045153,6.874744854);(137.0608031,1.832488622);(147.045153,1.094302929);(149.0608031,1.93179983);(175.0400677,5.647178321);(177.0193322,2.234826107);(193.0506323,4.042236958);(395.3683251,2.958784052);(397.3475896,1.643352264);(397.3839751,0.7711994834);(413.3788898,28.04014667);(439.3581543,0.867531206);(451.3581543,1.568644574);(453.3738044,3.931397073);(455.3894545,1.52588501);(571.4156692,1.033546495);(573.3949338,2.765008207);(589.4262339,9.643590301) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00328823,2.79898629);(43.0189383,0.9007235037);(83.01385292,0.9578241131);(85.102274,1.012121262);(95.08662393,0.8590010267);(97.102274,0.7841429542);(99.11792406,1.233138306);(133.029503,1.91119047);(135.045153,0.7629453554);(145.029503,1.440124208);(147.045153,1.563235391);(159.0087675,0.7405306148);(161.0244176,1.979908575);(163.0400677,0.9753961274);(175.0400677,2.711745193);(177.0193322,2.402435985);(193.0506323,1.334223194);(271.2067391,0.8003652945);(313.2536893,1.341322762);(379.337025,1.503920449);(381.352675,1.683696794);(383.3683251,2.487078003);(385.3475896,0.8051574151);(385.3839751,1.323274981);(395.3683251,1.268082088);(397.3475896,11.66687084);(397.3839751,1.704146483);(409.3475896,0.7563326163);(411.3632397,3.06233705);(413.3788898,15.55408444);(573.3949338,1.540355648) |
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