LIPID MAPS

Structure Database (LMSD)

Download as... MDLMOL SDF CSV TSV PNG SVG

Common Name

Hildgardtol B

Systematic Name

4-Hydroxy-5-methoxy-8,8-dimethyl-8H-pyrano[2,3-h]flavan

Synonyms

LM ID

LMPK12020162

Formula

C₂₁H₂₂O₄

Exact Mass

Calculate m/z

338.15181

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Viridiplantae (#33090)

Flavonoid imported from http://metabolomics.jp/

Tephrosia (#47097)

Magnoliopsida (#3398)

4β-substituted flavans from Tephrosia hildebrandtii,
Phytochemistry, 1986

DOI: 10.1016/S0031-9422(00)81241-8

String Representations

InChiKey (Click to copy)

REBMVOUERBNGPI-CVEARBPZSA-N

InChi (Click to copy)

InChI=1S/C21H22O4/c1-21(2)10-9-14-17(25-21)12-18(23-3)19-15(22)11-16(24-20(14)19)13-7-5-4-6-8-13/h4-10,12,15-16,22H,11H2,1-3H3/t15-,16+/m1/s1

SMILES (Click to copy)

C12OC(C)(C)C=CC=1C1O[C@H](C3C=CC=CC=3)C[C@@H](O)C=1C(OC)=C2

Other Databases

METABOLOMICS ID

FL64A9NP0001

PubChem CID

21676332

Calculated Physicochemical Properties

Heavy Atoms 25

Rings 4

Aromatic Rings 2

Rotatable Bonds 2

Van der Waals Molecular Volume 317.30

Topological Polar Surface Area 52.06

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 4

logP 4.72

Molar Refractivity 96.63

Admin

Created at

Updated at

8th Apr 2025