Structure Database (LMSD)

Common Name
(3S)-all-trans-3-hydroxyretinal
Systematic Name
(2E,4E,6E,8E)-9-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal (3S)-all-trans-3-hydroxyretinal
Synonyms
  • (+)-(S)-all-trans-3-hydroxyretinal
LM ID
LMPR01090050
Formula
C20H28O2
Exact Mass
Calculate m/z
300.20893
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
QPRQNCDEPWLQRO-IRVDFSNZSA-N
InChi (Click to copy)
InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m0/s1
SMILES (Click to copy)
C1[C@@H](O)CC(C)=C(/C=C/C(/C)=C/C=C/C(/C)=C/C=O)C1(C)C

Other Databases

CHEBI ID
52229
PubChem CID
25229572

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 343.94
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4.97
Molar Refractivity 94.09

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Updated at
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