Structure Database (LMSD)

Common Name
Melannin
Systematic Name
Synonyms
LM ID
LMPK12100004
Formula
C16H12O5
Exact Mass
Calculate m/z
284.068475
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Neoflavonoids [PK1210]

String Representations

InChiKey (Click to copy)
HUGUGFBIYQBLCS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O5/c1-20-15-8-14-12(6-13(15)18)11(7-16(19)21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
SMILES (Click to copy)
C12C=C(OC)C(O)=CC=1C(C1C=CC(O)=CC=1)=CC(=O)O2

Other Databases

KEGG ID
C10504
HMDB ID
HMDB0041758
CHEBI ID
6728
PubChem CID
442808

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 238.41
Topological Polar Surface Area 79.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.78
Molar Refractivity 77.91

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Updated at
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