precursor

Showing entry for Zeatin (trans-)

Identification

PhytoHub ID
PHUB000794
Name
Zeatin (trans-)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
219.248
Monoisotopic Mass
219.112010059
Chemical Formula
C10H13N5O
IUPAC Name
(2E)-2-methyl-4-[(1H-purin-6-yl)amino]but-2-en-1-ol
InChI Key
UZKQTCBAMSWPJD-FARCUNLSSA-N
InChI Identifier
InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+
SMILES
C\C(CO)=C/CNC1=C2N=CN=C2N=CN1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.08e-01 g/l
LogS (ALOGPS)
-2.73
LogP (ALOGPS)
-0.32
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
4
Polar Surface Area
86.72
Refractivity
63.29609999999999
Polarizability
22.998642343961325
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
0.8690089813283778
pKa (strongest acidic)
6.12134737049442
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Miscellaneous N-containing compounds
Sub-class
Purines and pyrimidines

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Imidazopyrimidines
Super-class
Organoheterocyclic compounds
Sub-class
Purines and purine derivatives
Direct Parent Name
6-alkylaminopurines
Alternative Parent Names
["Aminopyrimidines and derivatives", "Azacyclic compounds", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Imidazoles", "Imidolactams", "Organopnictogen compounds", "Primary alcohols", "Secondary alkylarylamines"]
External Descriptor Annotations
["zeatin"]
Substituent Names
["6-alkylaminopurine", "Alcohol", "Amine", "Aminopyrimidine", "Aromatic heteropolycyclic compound", "Azacycle", "Azole", "Heteroaromatic compound", "Hydrocarbon derivative", "Imidazole", "Imidolactam", "Organic nitrogen compound", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Primary alcohol", "Pyrimidine", "Secondary aliphatic/aromatic amine", "Secondary amine"]

Spectra from Online Resources

Record IDSourceDescriptionView
BML00864MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00873MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML00882MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML00890MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00895MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML00900MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML82270MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
BML82271MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
CE000235MassBankLC-ESI-ITFT Spectrum - 44.0eV, unspecifiedView Spectra
CE000307MassBankLC-ESI-ITFT Spectrum - 15.0eV, unspecifiedView Spectra
CE000580MassBankLC-ESI-ITFT Spectrum - 47.0eV, unspecifiedView Spectra
KO002018MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO002019MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO002020MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO002021MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO002022MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra
KO004276MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO004277MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO004278MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO004279MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO004280MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra
KO009317MassBankLC-ESI-IT Spectrum - 0.70, unspecifiedView Spectra
KO009318MassBankLC-ESI-IT Spectrum - 0.70/0.70, unspecifiedView Spectra
KO009319MassBankLC-ESI-IT Spectrum - 0.70/0.70, unspecifiedView Spectra
KO009320MassBankLC-ESI-IT Spectrum - 0.70/0.60, unspecifiedView Spectra
ML005601MassBankLC-ESI-ITFT Spectrum - 50 % (nominal), unspecifiedView Spectra
PR100323MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100759MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-004i-0923000000-bb62b8c5c51101ad909a2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-014i-0090000000-860e5e26a7c78621ff1b2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0159-0890000000-e0d9da4d76a19fdcc38e2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-001i-0900000000-73c2883cf4c5c86e52022017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-001i-0900000000-40634e98d8610da6da7e2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-001i-1900000000-f685d83e661ba76c7b5f2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-00lr-0940000000-cb6bb2cc6e09e94bf9e92017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-014i-0490000000-7a274998c68b723d3fb62017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-001i-0910000000-92dd3eccb6d6c8cf56b72017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-001i-0900000000-916fa5a85cf88a7955762017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-0udr-0980000000-3b6cbd9a900a91cda1ec2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-0udr-0890000000-615009ba0eecc0c276f72017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-014i-0090000000-74ba65be8d88785a72a92017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-014i-0090000000-17f89903bb26df54893d2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00di-0090000000-dd1e015f41cf26595e402017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0079-0980000000-71f5c1676966e90a2d172017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-000i-0900000000-597321405352604023782017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-000i-3900000000-76812b403415131902a12017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-014l-5900000000-e13e6e9ecfdac2ef5cf72017-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-1290000000-dc9819ee831d1fee4b162016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fri-6950000000-1eb1fa1f3c0d0e305d2a2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f79-9400000000-5bf47fcd4a35a6d1dcfa2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0490000000-be42f2c18f1d6af58fde2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00lr-1940000000-0b1ece0d97dfba385c642016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-1900000000-9a8fa0692f031f4952182016-08-03View Spectrum

Food Sources

No food source information available

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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