Structure Database (LMSD)

Common Name
Janohigenin 25-0
Systematic Name
2,4-dihydroxy-3-methyl-6-pentacosylbenzoic acid
Synonyms
LM ID
LMPK15040013
Formula
C33H58O4
Exact Mass
Calculate m/z
518.43351
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Phenolic lipids [PK15]
Anacardic acids and derivatives [PK1504]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ophiopogon japonicus (#100506)
Magnoliopsida (#3398)
Janohigenins: Long-chain anacardic acid derivatives with neuroprotective activity from Ophiopogon japonicus seeds.,
Phytochemistry, 2021
Pubmed ID: 34388665

String Representations

InChiKey (Click to copy)
UFMYZZQKSNGVHU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C33H58O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-27-30(34)28(2)32(35)31(29)33(36)37/h27,34-35H,3-26H2,1-2H3,(H,36,37)
SMILES (Click to copy)
C1(O)C=C(CCCCCCCCCCCCCCCCCCCCCCCCC)C(C(O)=O)=C(O)C=1C

Other Databases

PubChem CID
171120390

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 1
Aromatic Rings 1
Rotatable Bonds 25
Van der Waals Molecular Volume 580.80
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 10.64
Molar Refractivity 157.04

Admin

Created at
3rd Dec 2021
Updated at
3rd Dec 2021