Structure Database (LMSD)

HO O OH
Common Name
all-trans-18-Hydroxyretinoic acid
Systematic Name
(2E,4E,6E,8E)-9-[2-(hydroxymethyl)-6,6-dimethylcyclohex-1-en-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
Synonyms
LM ID
LMPR01090054
Formula
C20H28O3
Exact Mass
Calculate m/z
316.203845
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
Retinoids [PR0109]

String Representations

InChiKey (Click to copy)
XSJOIRFEYHJNAW-FCKHSPHMSA-N
InChi (Click to copy)
InChI=1S/C20H28O3/c1-15(7-5-8-16(2)13-19(22)23)10-11-18-17(14-21)9-6-12-20(18,3)4/h5,7-8,10-11,13,21H,6,9,12,14H2,1-4H3,(H,22,23)/b8-5+,11-10+,15-7+,16-13+
SMILES (Click to copy)
C1(/C=C/C(/C)=C/C=C/C(/C)=C/C(=O)O)=C(CO)CCCC1(C)C

References

Other Databases

KEGG ID
C16679
HMDB ID
HMDB0012452
CHEBI ID
80657
PubChem CID
6506224

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 352.73
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 4.86
Molar Refractivity 95.66

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Created at
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Updated at
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