Structure Database (LMSD)

Common Name
Millettosin
Systematic Name
(5aR,12bR)-5a,12b-Dihydro-12b-hydroxy-2,2-dimethyl-2H-[1,3]dioxolo[4,5-g]pyrano[2,3-c:6,5-f']bis[1]benzopyran-13(6H)-one
Synonyms
  • 12a-Hydroxymillettone
LM ID
LMPK12060048
Formula
C22H18O7
Exact Mass
Calculate m/z
394.105255
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum
View studies deposited in Metabolomics Workbench in which this molecule has been identified

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Rotenoid flavonoids [PK1206]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Millettia dura (#62119)
Magnoliopsida (#3398)
The extractives of Millettia dura (Dunn) : The constitutions of durlettone, durmillone, milldurone, millettone and millettosin,
Tetrahedron, 1967

String Representations

InChiKey (Click to copy)
UMORYJJPSIXKBM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H18O7/c1-21(2)6-5-11-14(29-21)4-3-12-19(11)28-18-9-25-15-8-17-16(26-10-27-17)7-13(15)22(18,24)20(12)23/h3-8,18,24H,9-10H2,1-2H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC3COC4=C(C=C5OCOC5=C4)C3(O)C(=O)C=1C=C2

Other Databases

CHEBI ID
166650
METABOLOMICS ID
FLIFHXNP0002
PubChem CID
15560542

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 6
Aromatic Rings 2
Rotatable Bonds 0
Van der Waals Molecular Volume 333.61
Topological Polar Surface Area 93.80
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 3.68
Molar Refractivity 102.40

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Created at
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Updated at
18th Aug 2025