Structure database (LMSD)

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LM IDLMPK12010018
Common Name-
Systematic NamePelargonidin 3-sophoroside
Synonyms-
Exact Mass
595.1663 (neutral)    Calculate m/z:
FormulaC27H31O15
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256623
METABOLOMICS IDFL7AAAGL0004
InChIKeyHASVPNDDKSXPGU-HYSOADAZSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H30O15/c28-8-17-19(33)21(35)23(37)26(40-17)42-25-22(36)20(34)18(9-29
)41-27(25)39-16-7-13-14(32)5-12(31)6-15(13)38-24(16)10-1-3-11(30)4-2-10/h1-7,17-
23,25-29,33-37H,8-9H2,(H2-,30,31,32)/p+1/t17?,18?,19-,20-,21?,22?,23-,25?,26+,27
-/m1/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms42Rings5Aromatic Rings3Rotatable Bonds7
 van der Waals
Molecular Volume
493.21Topological Polar
Surface Area
254.66Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
15
 logP1.93Molar
Refractivity
144.18