Glucobrassicanapin
precursor
Showing entry for Glucobrassicanapin
Identification
- PhytoHub ID
- PHUB000800
- Name
- Glucobrassicanapin
- Systematic Name
- 4-Pentenyl-glucosinolate
- Synonyms
- 4-Pentenyl glucosinolate
- Pent-4-enyl glucosinolate
- CAS Number
- Not Available
- Average Mass
- 386.41
- Monoisotopic Mass
- 386.058497156
- Chemical Formula
- C12H20NO9S2
- IUPAC Name
- (E)-(1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hex-5-en-1-ylidene)amino sulfate
- InChI Key
- XMJFVIGTHMOGNZ-PDUPTSSGSA-M
- InChI Identifier
InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/p-1/b13-8+/t7?,9-,10+,11?,12+/m1/s1
- SMILES
OCC1O[C@@H](S\C(CCCC=C)=N\OS([O-])(=O)=O)C(O)[C@@H](O)[C@@H]1O
- Structure
Structure for Glucobrassicanapin
Calculated Properties
- Solubility (ALOGPS)
- 9.81e+00 g/l
- LogS (ALOGPS)
- -1.62
- LogP (ALOGPS)
- -0.52
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 9
- Polar Surface Area
- 168.93999999999997
- Refractivity
- 82.7774
- Polarizability
- 36.22646803982333
- Formal Charge
- -1
- Physiological Charge
- -1
- pKa (strongest basic)
- -0.259138380368885
- pKa (strongest acidic)
- -3.4887843090415966
- 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 | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Capers | Herbs and Spices | Publications | Show | |
| Horseradish | Herbs and Spices | Publications | Show | |
| Mustard | Condiments and seasonings | Publications | Show | |
| pak-choi | Vegetables, Cabbages | Publications | Show | |
| Swede (Rutabaga) | Vegetables, Root vegetables | Publications | Show | |
| Turnip | Vegetables, Root vegetables | Publications | Show | |
| Wasabi | Herbs and Spices | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Glucobrassicanapin | 1-Cyano-4,5-epithiopentane | human | Not Available | Not Available | Not Available | Not Available | Not Available | C6H9NS | 127.045570468 |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|