Structure Database (LMSD)

Common Name
Oblatone D
Systematic Name
Synonyms
LM ID
LMPK13070010
Formula
C25H38O5
Exact Mass
Calculate m/z
418.271925
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)
APWRBSUWCJVQPA-SYZQJQIISA-N
InChi (Click to copy)
InChI=1S/C25H38O5/c1-3-4-15-20(26)16-13-11-9-7-5-6-8-10-12-14-17-22(28)25-23(29)18-21(27)19-24(25)30-2/h4,15,18-19,27,29H,3,5-14,16-17H2,1-2H3/b15-4+
SMILES (Click to copy)
C1(O)=CC(O)=CC(OC)=C1C(=O)CCCCCCCCCCCCC(=O)/C=C/CC

Other Databases

PubChem CID
171120733

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 1
Aromatic Rings 1
Rotatable Bonds 17
Van der Waals Molecular Volume 445.91
Topological Polar Surface Area 83.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 6.51
Molar Refractivity 120.50

Admin

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