Phytochemical: Petunidin 3-sambubioside

Connections displayed (default: 10).

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Compound Synonyms	Petunidin 3-sambubioside, Petunidin 3-(2-xylosylglucoside), Petunidin 3-O-beta-D-sambubioside, LMPK12010363
Prediction Swissadme	0.0
Topological Polar Surface Area	249.0
Hydrogen Bond Donor Count	10.0
Inchi Key	GUVCTUQWASBOTK-DHWVSNTBSA-O
Fcsp3	0.4444444444444444
Rotatable Bond Count	7.0
Heavy Atom Count	43.0
Compound Name	Petunidin 3-sambubioside
Prediction Hob Swissadme	0.0
Exact Mass	611.161
Formal Charge	1.0
Monoisotopic Mass	611.161
Isotope Atom Count	0.0
Molecular Complexity	899.0
Hydrogen Bond Acceptor Count	15.0
Molecular Weight	611.5
Database Name	cmaup_ingredients;pubchem
Covalent Unit Count	1.0
Defined Atom Stereocenter Count	6.0
Iupac Name	(2S,4S,5R)-2-[(2S,4S,5S)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
Total Atom Stereocenter Count	9.0
Total Bond Stereocenter Count	0.0
Prediction Hob	0.0
Esol	-1.3217286372093042
Inchi	InChI=1S/C27H30O16/c1-38-16-3-9(2-13(31)19(16)33)24-17(6-11-12(30)4-10(29)5-15(11)40-24)41-27-25(22(36)21(35)18(7-28)42-27)43-26-23(37)20(34)14(32)8-39-26/h2-6,14,18,20-23,25-28,32,34-37H,7-8H2,1H3,(H3-,29,30,31,33)/p+1/t14-,18?,20+,21-,22+,23?,25?,26+,27-/m1/s1
Smiles	COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O[C@H]5C([C@H]([C@@H](CO5)O)O)O)O)O
Defined Bond Stereocenter Count	0.0
Molecular Formula	C27H31O16+

1. Outgoing r'ship FOUND_IN to/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients
2. Outgoing r'ship FOUND_IN to/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients
3. Outgoing r'ship FOUND_IN to/from Medicago Sativa (Plant) Rel Props:Source_db:cmaup_ingredients
4. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients

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