Structure Database (LMSD)

O O
Common Name
all-trans-retinyl linoleate
Systematic Name
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl (9Z,12Z)-octadec-9,12-enoate
Synonyms
  • O(15)-[(9Z,12Z)-octadeca-9,12-dienoyl]retinol
  • O-linoleoyl-all-trans-retinol
  • Retinol linoleate
  • Retinol, (Z,Z)-9,12-octadecadienoate
  • Retinyl linoleate
LM ID
LMFA07011032
Formula
C38H60O2
Exact Mass
Calculate m/z
548.45933
Sum Composition
WE 38:8
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Prenol Lipids [PR]
Isoprenoids [PR01]
Retinoids [PR0109]

String Representations

InChiKey (Click to copy)
XJKITIOIYQCXQR-SCUNHAKFSA-N
InChi (Click to copy)
InChI=1S/C38H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h11-12,14-15,22,24-25,28-30H,7-10,13,16-21,23,26-27,31-32H2,1-6H3/b12-11-,15-14-,25-22+,29-28+,33-24+,34-30+
SMILES (Click to copy)
C1(C(=C(CCC1)C)/C=C/C(/C)=C/C=C/C(/C)=C/COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(C)C

References

Other Databases

CHEBI ID
70762
PubChem CID
9807563

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 1
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 650.06
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 12.16
Molar Refractivity 176.93

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Created at
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Updated at
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