Structure Database (LMSD)

Common Name
R-Oblatone B
Systematic Name
Synonyms
LM ID
LMPK13070007
Formula
C26H38O5
Exact Mass
Calculate m/z
430.271925
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Diphenylmethanes, acylphloroglucinols and benzophenones [PK1307]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Syzygium oblatum (#1489816)
Magnoliopsida (#3398)
Acylphloroglucinol derivatives with ATP citrate lyase inhibitory activities from Syzygium oblatum Wall.,
Phytochemistry, 2021
Pubmed ID: 33887558

String Representations

InChiKey (Click to copy)
DVJXJOLDILGBLK-JWNUCOBJSA-N
InChi (Click to copy)
InChI=1S/C26H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)20-23(29)25-22(28)18-21(27)19-24(25)31-26/h4-5,9-10,18-19,27-28,30H,2-3,6-8,11-17,20H2,1H3/b5-4-,10-9-/t26-/m1/s1
SMILES (Click to copy)
C1(O)C=C(O)C=C2O[C@@](CCCCCCC/C=C\CCC/C=C\CCC)(O)CC(=O)C=12

Other Databases

PubChem CID
171121063

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 2
Aromatic Rings 1
Rotatable Bonds 14
Van der Waals Molecular Volume 450.85
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 6.85
Molar Refractivity 124.17

Admin

Created at
17th Jun 2021
Updated at
17th Jun 2021