Structure Database (LMSD)

Common Name
Janohigenin 23-1
Systematic Name
2,4-dihydroxy-3-methyl-6-(tricos-16Z-en-1-yl)benzoic acid
Synonyms
LM ID
LMPK15040010
Formula
C31H52O4
Exact Mass
Calculate m/z
488.38656
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)
DGBBALHSIUNNCJ-HJWRWDBZSA-N
InChi (Click to copy)
InChI=1S/C31H52O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-25-28(32)26(2)30(33)29(27)31(34)35/h8-9,25,32-33H,3-7,10-24H2,1-2H3,(H,34,35)/b9-8-
SMILES (Click to copy)
C1(O)C=C(CCCCCCCCCCCCCCC/C=C\CCCCCC)C(C(O)=O)=C(O)C=1C

Other Databases

PubChem CID
171120389

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 1
Aromatic Rings 1
Rotatable Bonds 22
Van der Waals Molecular Volume 543.56
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 9.63
Molar Refractivity 147.71

Admin

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