precursor

Showing entry for Xylose

Identification

PhytoHub ID
PHUB002335
Name
Xylose
Systematic Name
(3R,4S,5R)-oxane-2,3,4,5-tetrol
Synonyms
  • D-xylopentose
  • D-Xylopyranose
CAS Number
10257-31-5
Average Mass
150.13
Monoisotopic Mass
150.052823422
Chemical Formula
C5H10O5
IUPAC Name
(3R,4S,5R)-oxane-2,3,4,5-tetrol
InChI Key
SRBFZHDQGSBBOR-IOVATXLUSA-N
InChI Identifier
InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1
SMILES
[H][C@@]1(O)COC([H])(O)[C@]([H])(O)[C@@]1([H])O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.22e+03 g/l
LogS (ALOGPS)
0.91
LogP (ALOGPS)
-2.57
Hydrogen Acceptors
5
Hydrogen Donors
4
Rotatable Bond Count
0
Polar Surface Area
90.15
Refractivity
29.96089999999999
Polarizability
13.30615672743472
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.526571835018269
pKa (strongest acidic)
11.31062424774241
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Miscellaneous phytochemicals
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organooxygen compounds
Super-class
Organic oxygen compounds
Sub-class
Carbohydrates and carbohydrate conjugates
Direct Parent Name
Pentoses
Alternative Parent Names
["Hemiacetals", "Hydrocarbon derivatives", "Oxacyclic compounds", "Oxanes", "Polyols", "Secondary alcohols"]
External Descriptor Annotations
["Aldoses", "D-xylose"]
Substituent Names
["Alcohol", "Aliphatic heteromonocyclic compound", "Hemiacetal", "Hydrocarbon derivative", "Organoheterocyclic compound", "Oxacycle", "Oxane", "Pentose monosaccharide", "Polyol", "Secondary alcohol"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-0udi-2900000000-5a95e26ce7a03eeb4a1c2012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-00kr-9200000000-ffce45222cab00a0c3022012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0udr-5900000000-8d1e329345725c7495d02012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-0c09-9300000000-68bb5f7897018aa0f3582021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-0a4i-9000000000-f76bfc808747fe9aad842021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-a7b4fd29d3979cb7bf062021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-0a4i-9100000000-509fbbf4a256fe9f37002021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9200000000-7c094cf44853525b1af62021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-b22a8f9c232e806e5c662021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-0900000000-4856e933b915ddbb05542017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-0900000000-79e8278d7ae6b34a77722017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08os-9100000000-64c106194d5825a11d362017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1900000000-988a7d2dad8bc555d5022017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000t-2900000000-31127350481e63c82ff72017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-264c06bc93b8e518bbfb2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gc0-1900000000-e784a3fdca89dcb59c122021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0m4p-9100000000-fc295e2732f55a0a18c12021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-9000000000-ba5f29c2c79df8d0956f2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-7900000000-524214992b29f1ff9b802021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-f758a7d33dac04b062752021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-4b3e154b12c2ee07bf582021-09-25View Spectrum

Food Sources

NameGroup
AppleFruit, Pomes PublicationsShow

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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