Zizyberenalic acid
precursor
Showing entry for Zizyberenalic acid
Identification
- PhytoHub ID
- PHUB000196
- Name
- Zizyberenalic acid
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 452.679
- Monoisotopic Mass
- 452.329045277
- Chemical Formula
- C30H44O3
- IUPAC Name
- (1R,2R,5S,8R,14S,18S)-15-formyl-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0^{2,10}.0^{5,9}.0^{14,18}]icos-15-ene-5-carboxylic acid
- InChI Key
- GUPQNHIGLNUBOG-HYYJCJJOSA-N
- InChI Identifier
InChI=1S/C30H44O3/c1-18(2)20-10-13-30(25(32)33)15-14-27(5)21(24(20)30)8-9-23-28(27,6)12-11-22-26(3,4)16-19(17-31)29(22,23)7/h16-17,20-24H,1,8-15H2,2-7H3,(H,32,33)/t20-,21?,22-,23?,24?,27+,28+,29-,30-/m0/s1
- SMILES
CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)C(CCC4[C@]5(C)[C@@H](CC[C@@]34C)C(C)(C)C=C5C=O)C12)C(O)=O
- Structure
Structure for Zizyberenalic acid
Calculated Properties
- Solubility (ALOGPS)
- 2.56e-04 g/l
- LogS (ALOGPS)
- -6.25
- LogP (ALOGPS)
- 6.21
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 3
- Polar Surface Area
- 54.37
- Refractivity
- 132.6994
- Polarizability
- 53.31736136654423
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.758072629298545
- pKa (strongest acidic)
- 4.69638139322645
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Miscellaneous triterpenoids
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
- ["18-hydroxysteroids", "3-carboxy steroids", "Aldehydes", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxosteroids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["18-hydroxysteroid", "18-oxosteroid", "3-carboxy steroid", "Aldehyde", "Aliphatic homopolycyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Hydroxysteroid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Oxosteroid", "Steroid", "Steroid acid", "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 | (69.07042529,0.7129914412);(151.1122901,0.8341120177);(167.1072047,0.693325996);(203.1435902,0.6040077281);(205.1592403,0.7187440119);(217.1592403,0.5931836778);(219.1748904,1.052929094);(233.1905404,0.7187440119);(235.169805,0.693325996);(273.2218405,0.6903620658);(287.2374906,1.004135441);(365.2844408,1.530299941);(377.3208263,0.733907412);(389.3208263,0.5928241588);(395.2950055,0.7447322077);(397.27427,0.7292749137);(405.3157409,0.5954844204);(405.3157409,1.928292624);(407.331391,13.41231955);(409.27427,1.627958662);(409.3106556,0.986298011);(409.3470411,2.224246133);(411.2899201,1.207198908);(411.3263056,0.655496096);(413.3055702,3.052198959);(417.3157409,2.549801891);(421.3106556,0.6976801273);(423.3263056,1.399506849);(435.3263056,16.57266021);(437.3055702,2.057166028);(453.3368703,38.38679142) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (81.07042529,1.67841866);(137.09664,1.977961561);(149.09664,1.954681138);(151.1122901,2.260764908);(163.1122901,2.335474048);(165.1279402,2.045393623);(203.1435902,2.209864624);(205.1592403,1.848960544);(217.1592403,2.072855244);(219.1748904,2.361905762);(231.1748904,2.015133798);(233.1905404,1.848960544);(271.2061905,1.584243371);(273.2218405,1.781528483);(287.2374906,2.271171174);(299.2374906,1.974519778);(365.2844408,4.145923488);(389.3208263,2.104952701);(391.2637054,2.127125338);(391.3364764,1.936000062);(395.25862,1.812842098);(397.27427,2.311245078);(405.3157409,2.777427189);(407.331391,15.1838611);(409.27427,2.936031693);(409.3470411,4.530585944);(413.3055702,2.113765807);(417.3157409,2.963498892);(435.3263056,11.13700137);(437.3055702,2.573149023);(453.3368703,9.124752958) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (67.05477522,4.287143997);(81.07042529,4.870807057);(121.1017254,2.529186145);(135.1173755,2.752821809);(149.09664,2.620334934);(163.1122901,3.531126589);(175.1486756,2.752821809);(203.1435902,4.095879796);(203.1799757,2.752821809);(205.1592403,2.428897381);(217.1592403,2.94666653);(219.1748904,2.387410828);(227.1435902,2.692946426);(229.1592403,4.090439383);(233.1905404,2.428897381);(269.1905404,4.731830251);(273.2218405,2.407148833);(281.2269259,3.873702658);(285.185455,2.287565838);(287.2374906,2.366057553);(297.2218405,5.246901114);(313.2167552,2.287565838);(353.2480553,2.404804183);(365.3208263,3.518346564);(377.3208263,2.887317031);(391.3364764,4.080438104);(395.25862,2.530312719);(405.3157409,3.484431776);(425.3055702,2.418593396);(437.3055702,3.28742926);(437.3055702,5.019353008) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (29.00273965,0.38153704);(41.00273965,0.0786511883);(43.01838972,0.065197403);(44.99765427,0.1304903162);(67.05477522,0.0660745173);(165.0915547,0.0627922637);(179.1072047,0.1324848014);(203.1435902,0.1589076884);(217.1592403,0.0627922637);(219.1385048,0.1324848014);(231.1748904,0.1589076884);(233.1541549,0.0627922637);(247.169805,0.1324848014);(271.2061905,0.1589076884);(375.3051762,0.1374841356);(377.3208263,0.1554599921);(389.3208263,0.1875355767);(391.3000909,0.145358379);(391.3000909,0.3718201983);(391.3000909,0.1373813947);(403.3000909,0.1977035381);(405.3157409,0.6023096415);(407.331391,25.87167028);(411.2899201,0.1069862624);(421.3106556,0.0759926276);(423.2899201,0.3107827307);(423.2899201,0.0981626552);(433.3106556,3.350540794);(435.2899201,0.4148518021);(435.2899201,1.309034728);(451.3212202,64.74242054) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,0.3239128422);(44.99765427,0.368273429);(135.08099,0.1958576213);(163.1122901,0.1960486138);(203.1435902,0.230773194);(231.1748904,0.230773194);(271.2061905,0.230773194);(353.3208263,0.2574955989);(365.2844408,0.4800217485);(367.3000909,0.6636953381);(375.3051762,5.399715478);(377.3208263,7.898010251);(389.3208263,1.068093178);(391.3000909,0.3159740841);(391.3000909,0.3474222619);(391.3000909,1.397368509);(397.3106556,0.2751936838);(403.3000909,0.7483520786);(405.3157409,2.219767316);(407.331391,35.66182771);(409.27427,0.1865896276);(411.2899201,0.4192331979);(419.2950055,0.9514747752);(421.27427,0.1865865655);(421.3106556,1.708271282);(423.2899201,0.1908874409);(423.2899201,0.2211508353);(433.3106556,4.429484096);(435.2899201,0.4673767349);(435.2899201,2.410795176);(451.3212202,30.31880094) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (44.99765427,5.066948031);(53.00273965,1.675930689);(135.08099,1.221374963);(149.09664,1.316993406);(163.1122901,1.66410574);(311.2738761,3.240170986);(339.2687907,1.275987169);(353.2480553,2.55562568);(353.3208263,2.713524004);(355.2637054,1.813256649);(367.3000909,1.2052496);(375.3051762,4.802948097);(377.3208263,7.344309664);(389.2844408,2.915679441);(391.3000909,6.577203375);(391.3000909,3.382538252);(391.3000909,4.786799464);(395.2950055,3.166727082);(397.3106556,1.80354141);(403.3000909,3.638458738);(405.2793554,3.915107739);(405.3157409,1.657581586);(407.331391,7.28300257);(417.2793554,1.457599108);(419.2950055,2.770777705);(421.27427,1.205884822);(421.3106556,1.758095204);(433.3106556,4.247486425);(435.2899201,3.959201383);(435.2899201,7.924745906);(451.3212202,1.65314511) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Jujube | Fruit, Other fruits | 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