Structure Database (LMSD)

HO OH O OH
Common Name
Janohigenin 19-0
Systematic Name
2,4-dihydroxy-3-methyl-6-nonadecylbenzoic acid
Synonyms
LM ID
LMPK15040014
Formula
C27H46O4
Exact Mass
Calculate m/z
434.33961
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
QRTRCTCYBVMNLJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-24(28)22(2)26(29)25(23)27(30)31/h21,28-29H,3-20H2,1-2H3,(H,30,31)
SMILES (Click to copy)
C1(O)C=C(CCCCCCCCCCCCCCCCCCC)C(C(O)=O)=C(O)C=1C

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

Other Databases

PubChem CID
171120386

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 1
Aromatic Rings 1
Rotatable Bonds 19
Van der Waals Molecular Volume 477.00
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 8.30
Molar Refractivity 129.33

Admin

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