Cannabis Compound Database: Showing Compound Card for CL(18:3(6Z,9Z,12Z)/20:0/20:0/22:1(13Z)) (CDB004558)

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Record Information

Version

1.0

Created at

2020-03-30 22:06:11 UTC

Updated at

2020-11-18 16:38:36 UTC

CannabisDB ID

CDB004558

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

CL(18:3(6Z,9Z,12Z)/20:0/20:0/22:1(13Z))

Description

This compound is expected to be in Cannabis as all living plants are known to produce and metabolize it.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈₉H₁₆₆O₁₇P₂

Average Molecular Weight

1570.24

Monoisotopic Molecular Weight

1569.16

IUPAC Name

[3-({[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-(icosanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-2-(icosanoyloxy)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid

Traditional Name

3-{[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-(icosanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-2-(icosanoyloxy)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H]C(O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C89H166O17P2/c1-5-9-13-17-21-25-29-33-37-40-41-44-48-52-56-60-64-68-72-76-89(94)106-85(80-100-87(92)74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)82-104-108(97,98)102-78-83(90)77-101-107(95,96)103-81-84(79-99-86(91)73-69-65-61-57-53-49-45-36-32-28-24-20-16-12-8-4)105-88(93)75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h24,28,33,36-37,45,53,57,83-85,90H,5-23,25-27,29-32,34-35,38-44,46-52,54-56,58-82H2,1-4H3,(H,95,96)(H,97,98)/b28-24-,37-33-,45-36-,57-53-/t83-,84+,85+/m0/s1

InChI Key

UAYNXVXIKYRNGH-STZPDZCXSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	9.16	ALOGPS
logP	29.38	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	1.59	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	236.95 Å²	ChemAxon
Rotatable Bond Count	90	ChemAxon
Refractivity	448.18 m³·mol⁻¹	ChemAxon
Polarizability	194.12 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2020-06-30	View Spectrum

NMR

Not Available

Pathways

Not Available

Protein Targets

Enzymes

Not Available

Transporters

Not Available

Metal Bindings

Not Available

Receptors

Not Available

Transcriptional Factors

Not Available

Concentrations Data

Not Available

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

References

General References

Not Available

Showing Compound Card for CL(18:3(6Z,9Z,12Z)/20:0/20:0/22:1(13Z)) (CDB004558)

Structure for CDB004558 (CL(18:3(6Z,9Z,12Z)/20:0/20:0/22:1(13Z)))