Alkaloids

beta-Tomatine

β-番茄碱苷

PHY-NP-10614 · Natural product research catalog

Catalog number	PHY-NP-10614
CAS number	17406-46-1
Molecular formula	C₄₅H₇₅NO₁₇
Molecular weight	902.085 g/mol
Chemical class	Alkaloids
Main reported source	Lycopersicon esculentum Mill.
Purity / assay	Min. 98% Other purity specifications available on inquiry.

Chemical structure

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20 mg	Request quote	To be confirmed	Confirm in quotation
50 mg	Request quote	To be confirmed	Confirm in quotation
100 mg	Request quote	To be confirmed	Confirm in quotation

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beta-Tomatine is listed in the Alkaloids section of the Phytide Bio research catalog. Standard pack sizes are 5, 10, 20, 50 and 100 mg.

For research use only. Not for human or veterinary use, diagnosis or treatment.

IUPAC name	(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES	C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)C)NC1
InChIKey	DMUPZSDWJVULSC-MMQVRIEESA-N
Subclass / scaffold	甾体生物碱
PubChem CID	57343581

Calculated values from the supplied dataset; not measured batch specifications.

View additional properties & classification

Ring count	9
Aromatic rings	0
Fraction Csp³	1.0
Synthetic accessibility score	6.76
QED score	0.122
Lipinski rule violations	3
NPClassifier pathway	Alkaloids；Terpenoids
NPClassifier superclass	Pseudoalkaloids
NPClassifier class	Steroidal alkaloids
Parent SMILES	C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
Parent formula	C₄₅H₇₅NO₁₇
Parent molecular weight	902.085
Specified stereocenters	27
Unspecified stereocenters	0

Main reported source	Lycopersicon esculentum Mill.

Reported natural occurrence does not establish the manufacturing origin of the supplied material.

View occurrence records & references

LOTUS species records	0
LOTUS reference records	0
COCONUT occurrence records	Lycopersicon esculentum Mill.
COCONUT organism records	1
COCONUT identifier	CNP0163568.2

Records are inherited from the supplied dataset and are not independently verified. Taxonomic names may include synonyms.

Certificate of analysis (COA)	Batch-specific COA available on request; no PDF published yet
Safety data sheet (SDS)	Not yet published
Storage / solubility	Product-specific conditions to be confirmed
Shipping	Confirmed with the quotation

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