Structure Database (LMSD)

Common Name
Plumerubroside
Systematic Name
(2R)-5-(β-D-Glucopyranosyloxy)-7-methoxy-2α-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3β-ol
Synonyms
LM ID
LMPK12020144
Formula
C24H30O12
Exact Mass
Calculate m/z
510.173731
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/
Plumeria rubra (#62097)
Magnoliopsida (#3398)
A flavan-3-ol glycoside from bark of Plumeria rubra,
Phytochemistry, 1990

String Representations

InChiKey (Click to copy)
IBKHAIJVZGYPDV-MTGIANMYSA-N
InChi (Click to copy)
InChI=1S/C24H30O12/c1-31-11-6-14-12(15(7-11)35-24-22(30)21(29)20(28)18(9-25)36-24)8-13(26)23(34-14)10-4-16(32-2)19(27)17(5-10)33-3/h4-7,13,18,20-30H,8-9H2,1-3H3/t13-,18+,20+,21-,22+,23+,24+/m0/s1
SMILES (Click to copy)
C1(OC)C=C2O[C@H](C3C=C(OC)C(O)=C(OC)C=3)[C@@H](O)CC2=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=1

Other Databases

METABOLOMICS ID
FL63CIGS0001
PubChem CID
14757896

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 442.16
Topological Polar Surface Area 180.90
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 1.64
Molar Refractivity 125.24

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Created at
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Updated at
7th May 2025