ContaminantDB: Antibiotic X 14889D

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 23:49:26 UTC

Update Date

2016-11-09 01:18:29 UTC

Accession Number

CHEM027570

Identification

Common Name

Antibiotic X 14889D

Class

Small Molecule

Description

Ruminant antibiotic feed additive.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
X 14889D	HMDB

Chemical Formula

C₃₃H₅₈O₇

Average Molecular Mass

566.809 g/mol

Monoisotopic Mass

566.418 g/mol

CAS Registry Number

97671-94-8

IUPAC Name

3-(5-{4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl}-3,5-dimethyloxolan-2-yl)-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one

Traditional Name

3-(5-{4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl}-3,5-dimethyloxolan-2-yl)-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one

SMILES

CCC(C1OC(C)(CC1C)C12OC(C)C(CC)(CC1C)O2)C(=O)C(C)C(O)C(C)C1OC(O)(CC)C(C)CC1C

InChI Identifier

InChI=1S/C33H58O7/c1-12-25(27(35)22(8)26(34)23(9)28-18(4)15-20(6)32(36,14-3)39-28)29-19(5)16-30(11,38-29)33-21(7)17-31(13-2,40-33)24(10)37-33/h18-26,28-29,34,36H,12-17H2,1-11H3

InChI Key

HTVYQCLJTJPTPF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Terpene glycoside
Fatty alcohol
Ketal
Beta-hydroxy ketone
Oxane
Fatty acyl
Tetrahydrofuran
Meta-dioxolane
Hemiacetal
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Acetal
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0017 g/L	ALOGPS
logP	4.94	ALOGPS
logP	7.12	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	11.86	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	155.1 m³·mol⁻¹	ChemAxon
Polarizability	65.98 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abi-2950040000-91711a43369301580d75	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-4933205000-b8552388ff9fadd971eb	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Antibiotic X 14889D,1TMS,#1" TMS) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-02ta-0576790000-3b870bda39999a867b28	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fk9-2646910000-a617df1c0794c6790b42	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00r6-5692000000-d6bc71d6537ac50acd10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014j-0221690000-0416660f1b428e39417e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0frj-2947140000-bd697ace89241b7e1b1b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0lya-4954120000-9099e883e008d996e95e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000090000-5b6813bef3c2fded5005	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0111190000-d3b5000e3f0ffaf0f47b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-4419030000-16a9d4e0382bced7551e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-0110190000-4c317c7034d8622c88fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-4322190000-b1868742a941ed1f7341	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kdj-5922010000-9664201b4a3eaa7e6df8	Spectrum