Structure Database (LMSD)

Common Name
Mopanan-4alpha-ol
Systematic Name
(6aS,7R,12aR)-5,6a,7,12a-tetrahydroisochromeno(4,3-b)chromene-3,4,7,10-tetrol
Synonyms
LM ID
LMPK12020224
Formula
C16H14O6
Exact Mass
Calculate m/z
302.07904
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Colophospermum mopane (#162715)
Magnoliopsida (#3398)
Stereochemistry and biogenesis of mopanols and peltogynols and associated flavanoids from Colophospermum mopane,
J Chem Soc C, 1966

String Representations

InChiKey (Click to copy)
AQPFFYOIRKEBDI-OAGGEKHMSA-N
InChi (Click to copy)
InChI=1S/C16H14O6/c17-7-1-2-9-12(5-7)22-15-8-3-4-11(18)13(19)10(8)6-21-16(15)14(9)20/h1-5,14-20H,6H2/t14-,15-,16+/m1/s1
SMILES (Click to copy)
C12C=C(O)C=CC=1[C@@H](O)[C@@H]1OCC3C(O)=C(O)C=CC=3[C@H]1O2

Other Databases

METABOLOMICS ID
FL6DPTNS0004
PubChem CID
11335647

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 2
Rotatable Bonds 0
Van der Waals Molecular Volume 251.02
Topological Polar Surface Area 103.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 2.16
Molar Refractivity 75.30

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Created at
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Updated at
30th Apr 2025