LIPID MAPS

Structure Database (LMSD)

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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

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

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)

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

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