ContaminantDB: Antibiotic CJ 14258

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:39:18 UTC

Update Date

2016-11-09 01:18:26 UTC

Accession Number

CHEM027305

Identification

Common Name

Antibiotic CJ 14258

Class

Small Molecule

Description

Constituent of Hericium erinaceum (lions mane). (12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C is found in mushrooms.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Antibiotic CJ 14258	HMDB
CJ 14258	HMDB

Chemical Formula

C₂₅H₃₈O₆

Average Molecular Mass

434.566 g/mol

Monoisotopic Mass

434.267 g/mol

CAS Registry Number

178120-48-4

IUPAC Name

2,5-dimethyl-8-(propan-2-yl)-15,19,23-trioxahexacyclo[18.2.1.0²,¹⁰.0⁵,⁹.0¹³,²².0¹⁶,²¹]tricos-8-ene-14,17,21-triol

Traditional Name

8-isopropyl-2,5-dimethyl-15,19,23-trioxahexacyclo[18.2.1.0²,¹⁰.0⁵,⁹.0¹³,²².0¹⁶,²¹]tricos-8-ene-14,17,21-triol

SMILES

CC(C)C1=C2C3CCC4C5C(OC6OCC(O)C(OC4O)C56O)C3(C)CCC2(C)CC1

InChI Identifier

InChI=1S/C25H38O6/c1-12(2)13-7-8-23(3)9-10-24(4)15(17(13)23)6-5-14-18-20(24)31-22-25(18,28)19(30-21(14)27)16(26)11-29-22/h12,14-16,18-22,26-28H,5-11H2,1-4H3

InChI Key

FTZQOXPOWUWXJV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Furopyran
Monosaccharide
Oxane
Pyran
Furan
Tetrahydrofuran
Tertiary alcohol
Hemiacetal
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
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	0.3 g/L	ALOGPS
logP	2.63	ALOGPS
logP	2.49	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.64	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	88.38 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	113.7 m³·mol⁻¹	ChemAxon
Polarizability	48.7 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-3422900000-d507fef51cad6d1d5414	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-000i-2310019000-eb71bcc379c72be5fa87	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0001900000-1c62e61e7d8c7d9eb745	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0670-2302900000-b26d0f64698f8a410db3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066r-9344200000-a2e98fa60de217608075	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0003900000-6d742c38b0475f39a8b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-015i-1005900000-8e4a3efbc3420e34470e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9008000000-f9710587c995df3fde8c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000900000-164367b01a8c6d6dd295	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1305900000-cc6974d4bc1d6d4f18af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00du-6902000000-3d9cc82a8e00bddc9234	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-0a4df791b27f80f1b510	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0000900000-890e62357a269cef2b9c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001r-0003900000-55d34d79899e02f3cfb4	Spectrum