ContaminantDB: Sinapoylspermine

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:54:13 UTC

Update Date

2016-11-09 01:18:30 UTC

Accession Number

CHEM027677

Identification

Common Name

Sinapoylspermine

Class

Small Molecule

Description

Sinapoylspermine is found in brassicas. Sinapoylspermine is an alkaloid from Brassica oleracea var. botrytis (cauliflower).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₃₆N₄O₄

Average Molecular Mass

408.535 g/mol

Monoisotopic Mass

408.274 g/mol

CAS Registry Number

70185-65-8

IUPAC Name

(2Z)-N-(3-aminopropyl)-N-{4-[(3-aminopropyl)amino]butyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide

Traditional Name

(2Z)-N-(3-aminopropyl)-N-{4-[(3-aminopropyl)amino]butyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide

SMILES

COC1=CC(\C=C/C(=O)N(CCCN)CCCCNCCCN)=CC(OC)=C1O

InChI Identifier

InChI=1S/C21H36N4O4/c1-28-18-15-17(16-19(29-2)21(18)27)7-8-20(26)25(14-6-10-23)13-4-3-11-24-12-5-9-22/h7-8,15-16,24,27H,3-6,9-14,22-23H2,1-2H3/b8-7-

InChI Key

WBJCGTCMGYUEFL-FPLPWBNLSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids and derivatives

Alternative Parents

Substituents

Hydroxycinnamic acid or derivatives
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Ether
Secondary aliphatic amine
Carboxylic acid derivative
Secondary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Organic nitrogen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.047 g/L	ALOGPS
logP	1.2	ALOGPS
logP	-1.2	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	8.29	ChemAxon
pKa (Strongest Basic)	10.67	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	123.07 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	117.45 m³·mol⁻¹	ChemAxon
Polarizability	46.02 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-0540-9445000000-b0ea178a9ee0437306c0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-000i-9222800000-ab6b7ccd8a0fb90d2f02	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	splash10-052f-1329300000-4179576db0e4394fd77a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0573-8937000000-fd41d005e7003cda6ab8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0adu-9700000000-f73e0acfe4a1659d08b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0011900000-3bcefb8e131178c31c4e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pb9-1197300000-3acd412526bf3d20dca1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-5492000000-957172c8d0b84658d7db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000900000-e02e1f69e20be3b8f954	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aor-1229200000-4ce1b59d39951130ab89	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03l3-1189000000-42689c7033c0210cc316	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0006900000-60726ba7cc99f34c9430	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0cfu-4319000000-5cd61b20a88b655906b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053u-9210000000-441c3619448f402deda5	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0033479

FooDB ID

FDB011522

Phenol Explorer ID

Not Available

KNApSAcK ID

C00058181

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

30777010

ChEBI ID

175286

PubChem Compound ID

131751433

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Sinapoylspermine (CHEM027677)

Structure for CHEM027677: Sinapoylspermine