LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

alpha-carboxyethylhydroxychroman taurine

Systematic Name

N-(5-[(2R)-6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-propanoyl)-taurine

Synonyms

CEHC taurine

LM ID

LMPR02020081

Formula

C₁₈H₂₇NO₆S

Exact Mass

Calculate m/z

385.155911

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Homo sapiens (#9606)

Mammalia (#40674)

Novel metabolites and roles for α-tocopherol in humans and mice discovered by mass spectrometry-based metabolomics.,
Am J Clin Nutr, 2012

Pubmed ID: 22952181

DOI: 10.3945/ajcn.112.042929

String Representations

InChiKey (Click to copy)

NUOXYTRMTRCUAT-SFHVURJKSA-N

InChi (Click to copy)

InChI=1S/C18H27NO6S/c1-11-12(2)17-14(13(3)16(11)21)5-7-18(4,25-17)8-6-15(20)19-9-10-26(22,23)24/h21H,5-10H2,1-4H3,(H,19,20)(H,22,23,24)/t18-/m0/s1

SMILES (Click to copy)

C1(C)=C(C)C2O[C@@](CCC(=O)NCCS(O)(=O)=O)(C)CCC=2C(C)=C1O

Other Databases

PubChem CID

171119214

Calculated Physicochemical Properties

Heavy Atoms 26

Rings 2

Aromatic Rings 1

Rotatable Bonds 6

Van der Waals Molecular Volume 356.03

Topological Polar Surface Area 115.00

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 7

logP 4.29

Molar Refractivity 99.73

Admin

Created at

5th Aug 2021

Updated at