Showing Metabocard for 16-epivellosimine (BASm0000619)

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Common Name	16-epivellosimine
Description	16-epivellosimine is a member of the class of compounds known as macroline alkaloids. Macroline alkaloids are alkaloids with a structure that is based on the tetracyclic macroline skeleton. The macroline skeleton arises by scission of the C-21 to N-4 bond of the akuammilan skeleton, and mostly occurs in bisindole alkaloids. 16-epivellosimine is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 16-epivellosimine can be found in a number of food items such as bitter gourd, red raspberry, orange bell pepper, and star anise, which makes 16-epivellosimine a potential biomarker for the consumption of these food products.
Structure
Molecular Formula	C₁₉H₂₀N₂O
Average Mass	292.37490
Monoisotopic Mass	292.15756
IUPAC Name	Not Available
Traditional Name	Not Available
CAS Registry Number	Not Available
SMILES	C/C=C1/CN2[C@H]3C[C@@H]1[C@H](C=O)[C@@H]2Cc1c3[nH]c2ccccc12
InChI Identifier	InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15-,17-,18-/m0/s1
InChI Key	MHASSCPGKAMILD-MIOJWWSHSA-N
CHEBI ID	CHEBI:16425
HMDB ID	HMDB0304026
State	Not Available
Water Solubility	Not Available
logS	Not Available
pKa (Strongest Acidic)	Not Available
pKa (Strongest Basic)	Not Available
Hydrogen Acceptor Count	Not Available
Hydrogen Donor Count	Not Available
Rotatable Bond Count	Not Available
Physiological Charge	Not Available
Formal Charge	Not Available
Polarizability	Not Available

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