isovanillin
Showing entry for isovanillin
Identification
- PhytoHub ID
- PHUB001998
- Name
- isovanillin
- Systematic Name
- 3-hydroxy-4-methoxybenzaldehyde
- Synonyms
- Not Available
- CAS Number
- 621-59-0
- Average Mass
- 152.149
- Monoisotopic Mass
- 152.047344118
- Chemical Formula
- C8H8O3
- IUPAC Name
- 3-hydroxy-4-methoxybenzaldehyde
- InChI Key
- JVTZFYYHCGSXJV-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3
- SMILES
COC1=CC=C(C=O)C=C1O
- Structure
Structure for isovanillin
Calculated Properties
- Solubility (ALOGPS)
- 5.13e+00 g/l
- LogS (ALOGPS)
- -1.47
- LogP (ALOGPS)
- 1.36
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 2
- Polar Surface Area
- 46.53
- Refractivity
- 41.0861
- Polarizability
- 14.850299092982716
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.900996361335673
- pKa (strongest acidic)
- 9.392493632458516
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Benzoic and hippuric acids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenols
- Super-class
- Benzenoids
- Sub-class
- Methoxyphenols
- Direct Parent Name
- Methoxyphenols
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Benzoyl derivatives", "Hydrocarbon derivatives", "Hydroxybenzaldehydes", "Methoxybenzenes", "Organic oxides", "Phenoxy compounds"]
- External Descriptor Annotations
- ["an aryl aldehyde"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aldehyde", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Aryl-aldehyde", "Benzaldehyde", "Benzoyl", "Ether", "Hydrocarbon derivative", "Hydroxybenzaldehyde", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy 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 | (26.01510062,0.7421486611);(27.02292522,0.7794372194);(51.99436552,0.8348837093);(53.00219012,1.199115906);(54.01001472,1.072554041);(55.01783932,1.242355697);(63.99436552,1.185768304);(65.00219012,1.19153268);(66.01001472,0.9872252173);(68.02566392,0.7767372678);(69.03348852,0.7528289365);(78.01001472,0.8535497396);(79.01783932,0.8821676698);(81.03348852,0.8625960044);(94.00492882,0.8824349847);(95.01275342,0.7808071012);(96.02057802,0.7435279872);(106.0049288,1.1248194);(107.0127534,1.373149393);(108.020578,1.834202467);(109.0284026,3.695316684);(120.020578,1.452106088);(121.0284026,1.464303088);(122.0362272,7.222524569);(123.0440518,4.490658679);(124.0518764,7.032075632);(136.0154921,3.164980166);(137.0233167,5.106751288);(151.0389659,2.8859489);(152.0467905,18.68295608);(153.0501947,1.716519454) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (17.03912516,0.0334157105);(31.01838972,0.0061740702);(41.03912516,0.0042499554);(43.01838972,0.0006624491);(43.05477522,0.0003525826);(47.04968984,0.0206370649);(51.0234751,0.0005517072);(55.01838972,0.1043642558);(57.03403978,0.1240446858);(67.01838972,0.0101598498);(69.03403978,0.0008015);(71.04968984,0.1499816013);(73.0289544,0.0652049243);(73.06533991,0.0485989779);(79.01838972,0.0542816366);(80.99765427,0.0554004806);(81.03403978,0.0322637234);(83.01330434,0.0765228512);(93.03403978,0.028485277);(95.01330434,0.0002904307);(97.0289544,0.2468058123);(99.04460446,0.0547871133);(104.9976543,0.004732378);(107.0133043,0.0344277287);(109.0289544,0.3986770748);(111.008219,0.0005465608);(111.0446045,0.2664266262);(123.0446045,4.659724547);(127.0395191,0.3045603834);(137.023869,0.6846893183);(153.0551691,92.52817872) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (17.03912516,0.0114790761);(27.0234751,0.0090381181);(31.01838972,0.0307014797);(41.03912516,0.0579039021);(43.01838972,0.0159308973);(43.05477522,0.008002865);(47.04968984,0.7018570014);(51.0234751,0.0495224198);(55.01838972,0.3404736522);(57.03403978,1.003502348);(67.01838972,0.0442876925);(71.04968984,0.4873869532);(73.0289544,0.0669455046);(73.06533991,0.9340231908);(79.01838972,0.2426847832);(80.99765427,0.4003880615);(81.03403978,0.4682793247);(83.01330434,0.2750706483);(93.03403978,0.2728251769);(95.01330434,0.002042231);(97.0289544,0.4348552799);(99.04460446,0.0631429276);(104.9976543,0.0456922425);(107.0133043,0.2807936407);(109.0289544,1.208507609);(111.008219,0.0027614279);(111.0446045,0.494915638);(123.0446045,11.21355373);(127.0395191,0.5562667115);(137.023869,2.149263555);(153.0551691,78.12790191) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,0.7463861625);(31.01838972,0.1317265369);(41.03912516,0.2170594039);(43.01838972,0.2201747545);(43.05477522,0.1975087115);(47.04968984,0.4740239237);(51.0234751,10.91758135);(55.01838972,4.7053682);(57.03403978,1.355201477);(67.01838972,3.430138701);(69.03403978,0.335295435);(71.04968984,0.5195964925);(73.0289544,0.6001034143);(79.01838972,5.260390144);(80.99765427,3.502686982);(81.03403978,12.1050446);(83.01330434,2.421945905);(92.99765427,0.7393568269);(93.03403978,6.873080744);(95.01330434,0.6071370545);(97.0289544,3.130368368);(99.04460446,0.3247049606);(104.9976543,0.5157417392);(107.0133043,3.209604289);(109.0289544,3.004449852);(111.008219,0.6959156493);(111.0446045,1.067152923);(123.0446045,17.49322231);(127.0395191,1.781412714);(137.023869,9.468770241);(153.0551691,3.94885014) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.0667794589);(25.00782503,0.0008437091);(29.00273965,0.3654683657);(31.01838972,0.000865571);(39.0234751,0.0100740135);(41.00273965,0.0268664818);(43.01838972,0.0125960424);(49.00782503,0.0001076401);(53.00273965,0.0260577702);(55.01838972,0.2904251868);(65.00273965,0.000447471);(67.01838972,0.0001532268);(69.03403978,0.1194892834);(71.01330434,0.0639360518);(71.04968984,0.0107213768);(77.00273965,0.0117138913);(79.01838972,0.0767581085);(80.99765427,0.032423617);(91.01838972,0.0070864362);(92.99765427,0.0027042824);(95.01330434,0.0813052232);(97.0289544,0.0384474812);(104.9976543,0.0101185772);(107.0133043,0.1321933323);(108.9925689,0.0016366068);(109.0289544,0.3427871881);(121.0289544,0.5364181218);(125.023869,0.6259645924);(135.008219,1.141477537);(151.0395191,95.96413336) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.1764120802);(25.00782503,0.0023623994);(29.00273965,0.6417021576);(31.01838972,0.0778051537);(39.0234751,0.0449358535);(41.00273965,0.3831182869);(43.01838972,0.1380148259);(49.00782503,0.0103840953);(53.00273965,0.4265798181);(55.01838972,0.3830924242);(65.00273965,0.0368352645);(67.01838972,0.0178123647);(69.03403978,0.2423602049);(71.01330434,0.0560340251);(71.04968984,0.037421952);(77.00273965,0.4899847565);(79.01838972,1.241884681);(80.99765427,0.2841552478);(91.01838972,0.2252568686);(92.99765427,0.1662234069);(95.01330434,1.219981988);(97.0289544,0.3234722527);(104.9976543,0.7820995494);(107.0133043,4.132690214);(108.9925689,0.0485584564);(109.0289544,4.137900463);(121.0289544,3.702110748);(125.023869,1.195100698);(135.008219,13.43647246);(151.0395191,65.93923731) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (15.0234751,0.2341217379);(25.00782503,0.2440747432);(29.00273965,2.60912747);(31.01838972,0.2443092202);(39.0234751,0.2577605421);(41.00273965,1.233615058);(43.01838972,0.1511224624);(49.00782503,0.5917970166);(53.00273965,9.796148691);(55.01838972,4.46459259);(65.00273965,1.169514275);(67.01838972,1.262501216);(69.03403978,0.2020930137);(71.01330434,1.099605944);(71.04968984,0.3117892434);(77.00273965,5.940321172);(79.01838972,9.883220099);(80.99765427,4.14466371);(91.01838972,2.045229284);(92.99765427,4.030478855);(95.01330434,1.924626192);(97.0289544,0.6770761576);(104.9976543,6.924674227);(107.0133043,5.235373603);(108.9925689,0.2216468001);(109.0289544,4.90704813);(121.0289544,5.741622454);(125.023869,0.4965871158);(135.008219,21.42295453);(151.0395191,2.532304446) |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
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