PhytoHub: Showing entry for sorbic acid

sorbic acid

Identification

PhytoHub ID

PHUB002858

Name

sorbic acid

Systematic Name

Not Available

Synonyms

(2-butenylidene) acetic acid
1,3-Pentadiene-1-carboxylic acid
2-propenylacrylic acid
2,4-Hexadienoic acid

CAS Number

22500-92-1

Average Mass

112.128

Monoisotopic Mass

112.052429498

Chemical Formula

C₆H₈O₂

IUPAC Name

Not Available

InChI Key

WSWCOQWTEOXDQX-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)

SMILES

[H]C(C)=CC([H])=CC(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): Not Available
LogS (ALOGPS): Not Available
LogP (ALOGPS): Not Available
Hydrogen Acceptors: Not Available
Hydrogen Donors: Not Available
Rotatable Bond Count: Not Available
Polar Surface Area: Not Available
Refractivity: Not Available
Polarizability: Not Available
Formal Charge: Not Available
Physiological Charge: Not Available
pKa (strongest basic): Not Available
pKa (strongest acidic): Not Available
Number of Rings: Not Available
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Food Phytochemical

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

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,2.620944659);(27.02292522,5.475946483);(28.03074982,0.761707055);(29.03857442,1.760542598);(39.02292522,3.302275313);(40.03074982,0.9478774813);(41.03857442,2.782647029);(43.98927962,1.028897143);(44.99710422,2.892079939);(51.02292522,2.374955858);(53.03857442,4.353178362);(59.01275342,1.453483992);(64.03074982,2.023194068);(65.03857442,3.148033728);(66.04639902,6.672098165);(67.05422362,5.297697834);(68.06204822,4.567983547);(68.99710422,1.137505998);(70.00492882,1.019880652);(72.02057802,1.116622136);(77.03857442,0.9758353886);(79.01783932,0.9187970971);(83.01275342,1.090979365);(85.02840262,1.211796389);(93.03348852,0.8186529619);(94.04131312,4.614495322);(95.04913772,2.480497714);(96.02057802,1.182095739);(97.02840262,1.926656807);(111.0440518,1.972528971);(112.0518764,7.027705776)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,2.620944659);(27.02292522,5.475946483);(28.03074982,0.761707055);(29.03857442,1.760542598);(39.02292522,3.302275313);(40.03074982,0.9478774813);(41.03857442,2.782647029);(43.98927962,1.028897143);(44.99710422,2.892079939);(51.02292522,2.374955858);(53.03857442,4.353178362);(59.01275342,1.453483992);(64.03074982,2.023194068);(65.03857442,3.148033728);(66.04639902,6.672098165);(67.05422362,5.297697834);(68.06204822,4.567983547);(68.99710422,1.137505998);(70.00492882,1.019880652);(72.02057802,1.116622136);(77.03857442,0.9758353886);(79.01783932,0.9187970971);(83.01275342,1.090979365);(85.02840262,1.211796389);(93.03348852,0.8186529619);(94.04131312,4.614495322);(95.04913772,2.480497714);(96.02057802,1.182095739);(97.02840262,1.926656807);(111.0440518,1.972528971);(112.0518764,7.027705776)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.608907846);(39.02292522,1.530696664);(41.03857442,1.605231989);(53.03857442,2.438274562);(57.01550142,1.034585054);(59.03115062,1.817518333);(63.02292522,1.026418134);(65.03857442,1.243681594);(66.04639902,1.788377273);(67.05422362,4.462055135);(68.06204822,1.888146288);(69.06987282,0.9723905617);(71.03115062,1.345182854);(73.04679982,11.9607583);(74.04796012,1.023437072);(74.05462442,1.556136721);(75.02606472,2.887788578);(75.06244902,1.190605273);(89.04171392,3.836417823);(90.04953852,1.019129772);(91.05736312,1.030986839);(94.04131312,0.8836431787);(95.04913772,4.367404764);(111.0440518,2.237618576);(112.0518764,1.772851347);(113.059701,1.425552957);(131.0522772,0.9192367699);(167.0886615,0.9081885103);(168.0601018,1.172962635);(169.0679264,5.263377335);(184.0914002,1.879100689)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.05422362,0.8325134089);(55.05422362,1.234692631);(57.01550142,1.520103292);(57.06987282,2.785783869);(59.03115062,4.085938707);(61.04679982,1.059192627);(63.02292522,1.452411226);(66.04639902,0.8773132715);(67.05422362,2.623198871);(68.06204822,0.9262563453);(73.01041552,1.582340194);(75.02606472,7.719790089);(77.04171392,2.027721245);(93.03348852,0.9436991779);(95.04913772,3.195596016);(97.06478692,1.626853184);(103.0209788,0.8990610973);(111.0440518,1.961737129);(112.0518764,1.765189755);(113.059701,1.461713165);(115.0937474,0.981499185);(117.036628,0.9596968268);(117.0730123,1.626112168);(155.0522772,2.65609068);(168.0601018,1.678239652);(169.0679264,7.04837482);(170.0699841,1.007112088);(170.075751,2.777879396);(171.0835756,1.13202572);(210.1070494,0.9545136012);(211.114874,2.261832704)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(53.03858,6.28);(67.05423,100.0);(77.03858,25.86);(95.04914,61.92);(113.05971,17.43)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(39.02293,35.74);(41.03858,50.69);(53.03858,15.06);(55.01784,15.21);(67.05423,100.0);(77.03858,19.14)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,52.67);(41.03858,49.16);(51.02293,28.92);(67.05423,100.0);(77.03858,27.44)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(93.03459,100.0);(111.04515,28.6)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(75.02402,100.0);(91.01894,26.74);(93.03459,66.76)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(49.00837,25.59);(51.02402,31.15);(63.02402,100.0);(65.03967,78.29);(67.01894,34.16);(67.05532,23.43);(75.02402,37.91)

Food Sources

	Name	Group
	European plum	Fruit, Drupes	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 sorbic acid