Structure Database (LMSD)

Common Name
Petunidin
Systematic Name
Synonyms
LM ID
LMPK12010005
Formula
C16H13O7
Exact Mass
Calculate m/z
317.06613
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

String Representations

InChiKey (Click to copy)
AFOLOMGWVXKIQL-UHFFFAOYSA-O
InChi (Click to copy)
InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1
SMILES (Click to copy)
C1(O)C=C2[O+]=C(C3=CC(O)=C(O)C(OC)=C3)C(O)=CC2=C(O)C=1

Other Databases

Wikipedia
Petunidin
KEGG ID
C08727
HMDB ID
HMDB0131422
CHEBI ID
75318
PubChem CID
441774
PDB ID
P5M

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 257.31
Topological Polar Surface Area 121.68
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 2.92
Molar Refractivity 80.93

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Created at
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Updated at
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