LIPID MAPS

Structure Database (LMSD)

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Common Name

Janohigenin 25-1

Systematic Name

2,4-dihydroxy-3-methyl-6-(pentacos-16Z-en-1-yl)benzoic acid

Synonyms

LM ID

LMPK15040011

Formula

C₃₃H₅₆O₄

Exact Mass

Calculate m/z

516.41786

Status

Active

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)

RHNUZWJVNJOQAK-KHPPLWFESA-N

InChi (Click to copy)

InChI=1S/C33H56O4/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/h10-11,27,34-35H,3-9,12-26H2,1-2H3,(H,36,37)/b11-10-

SMILES (Click to copy)

C1(O)C=C(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)C(C(O)=O)=C(O)C=1C

Other Databases

PubChem CID

171120391

Calculated Physicochemical Properties

Heavy Atoms 37

Rings 1

Aromatic Rings 1

Rotatable Bonds 24

Van der Waals Molecular Volume 578.16

Topological Polar Surface Area 77.76

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 4

logP 10.42

Molar Refractivity 156.94

Admin

Created at

3rd Dec 2021

Updated at