LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Bilobetin

Systematic Name

Synonyms

LM ID

LMPK12040013

Formula

C₃₁H₂₀O₁₀

Exact Mass

Calculate m/z

552.10565

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

IWEIJEPIYMAGTH-UHFFFAOYSA-N

InChi (Click to copy)

InChI=1S/C31H20O10/c1-39-24-7-4-15(26-12-22(37)29-19(34)9-17(33)10-27(29)40-26)8-18(24)28-20(35)11-21(36)30-23(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13,32-36H,1H3

SMILES (Click to copy)

C1(O)=CC2OC(C3C=CC(OC)=C(C4=C(O)C=C(O)C5C(=O)C=C(C6=CC=C(O)C=C6)OC4=5)C=3)=CC(=O)C=2C(O)=C1

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Ginkgo biloba (#3311)

Ginkgoopsida (#29811)

Flavonoids of Ginkgo biloba,
Ginkgo Biloba A Global Treasure, 1997

DOI: 10.1007/978-4-431-68416-9_22

Other Databases

PubChem CID

5315459

Calculated Physicochemical Properties

Heavy Atoms 41

Rings 6

Aromatic Rings 6

Rotatable Bonds 4

Van der Waals Molecular Volume 450.96

Topological Polar Surface Area 170.80

Hydrogen Bond Donors 5

Hydrogen Bond Acceptors 10

logP 7.24

Molar Refractivity 149.93

Admin

Created at

8th Jun 2021

Updated at