LIPID MAPS

Structure Database (LMSD)

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Common Name

alpha-carboxydimethyloctylhydroxychroman

Systematic Name

(2S,6R)-5-[(2R)-6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-5,9-dimethylnonanoic acid

Synonyms

CDMOHC

LM ID

LMPR02020077

Formula

C₂₄H₃₈O₄

Exact Mass

Calculate m/z

390.27701

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)

CUGVBZDXUTZXJO-JRLRZGBRSA-N

InChi (Click to copy)

InChI=1S/C24H38O4/c1-15(9-7-11-16(2)23(26)27)10-8-13-24(6)14-12-20-19(5)21(25)17(3)18(4)22(20)28-24/h15-16,25H,7-14H2,1-6H3,(H,26,27)/t15-,16+,24-/m1/s1

SMILES (Click to copy)

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

Other Databases

PubChem CID

171119210

Calculated Physicochemical Properties

Heavy Atoms 28

Rings 2

Aromatic Rings 1

Rotatable Bonds 9

Van der Waals Molecular Volume 412.74

Topological Polar Surface Area 68.83

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 6.38

Molar Refractivity 113.85

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Created at

5th Aug 2021

Updated at