Progoitrin
precursor
Showing entry for Progoitrin
Identification
- PhytoHub ID
- PHUB000818
- Name
- Progoitrin
- Systematic Name
- 2-Hydroxy-3-butenyl-glucosinolate
- Synonyms
- 2-Hydroxy-3-butenyl glucosinolate
- 2-Hydroxybut-3-enyl glucosinolate
- Glucorapiferin
- CAS Number
- 585-95-5
- Average Mass
- 388.38
- Monoisotopic Mass
- 388.037761712
- Chemical Formula
- C11H18NO10S2
- IUPAC Name
- (2S,4S,5S)-2-{[(1E,3R)-3-hydroxy-1-[(sulfonatooxy)imino]pent-4-en-1-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
- InChI Key
- MYHSVHWQEVDFQT-ZCXQZIKDSA-M
- InChI Identifier
InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/b12-7+/t5-,6?,8+,9-,10?,11-/m0/s1
- SMILES
[H][C@@](O)(C\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS([O-])(=O)=O)C=C
- Structure
Structure for Progoitrin
Calculated Properties
- Solubility (ALOGPS)
- 3.32e+01 g/l
- LogS (ALOGPS)
- -1.09
- LogP (ALOGPS)
- -1.28
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 8
- Polar Surface Area
- 189.16999999999996
- Refractivity
- 79.5379
- Polarizability
- 34.648995153748544
- Formal Charge
- -1
- Physiological Charge
- -1
- pKa (strongest basic)
- -0.4496837995017546
- pKa (strongest acidic)
- -3.59061489767781
- 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 Food Phytochemical
- Family
- N-containing compounds
- Class
- Glucosinolates
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | ESI- LC-Q-TOF/MS | Positive | low | View Spectrum | (98.9655,0.474);(158.9809,0.395);(234.971,0.201);(348.0114,0.382);(371.9337,0.241);(427.0938,0.999);(428.0928,0.498) | |
| LC-MS/MS | ESI- LC-Q-TOF/MS | Negative | low | View Spectrum | (63.9656,0.183);(71.9916,0.194);(79.953,0.152);(95.9553,0.126);(96.8322,0.143);(96.9578,0.812);(98.9543,0.095);(134.9138,0.856);(135.9741,0.212);(161.9234,0.112);(167.8958,0.108);(207.9108,0.591);(245.9359,0.188);(263.9386,0.999);(425.9931,0.135) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Broccoli | Vegetables, Cabbages | Publications | Show | |
| Brussel sprouts | Vegetables, Cabbages | Publications | Show | |
| Cabbage, red | Vegetables, Cabbages | Publications | Show | |
| Cabbage, White | Vegetables, Cabbages | Publications | Show | |
| Capers | Herbs and Spices | Publications | Show | |
| Cauliflower | Vegetables, Cabbages | Publications | Show | |
| Common cabbage | Vegetables, Cabbages | Publications | Show | |
| Kale | Vegetables, Cabbages | Publications | Show | |
| Kohlrabi | Vegetables, Root vegetables | Publications | Show | |
| Mustard | Condiments and seasonings | Publications | Show | |
| pak-choi | Vegetables, Cabbages | Publications | Show | |
| Savoy cabbage | Vegetables, Cabbages | Publications | Show | |
| Swede (Rutabaga) | Vegetables, Root vegetables | Publications | Show | |
| Turnip | Vegetables, Root vegetables | 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