Structure Database (LMSD)

O O
Common Name
all-trans-retinyl stearate
Systematic Name
Synonyms
  • (2E,4E,6E,8E)-Octadecanoic acid3,7-dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2, 4,6,8,tetraenyl ester
LM ID
LMPR01090014
Formula
C38H64O2
Exact Mass
Calculate m/z
552.49063
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)
YNGACJMSLZMZOX-FPFNAQAWSA-N
InChi (Click to copy)
InChI=1S/C38H64O2/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/h22,24-25,28-30H,7-21,23,26-27,31-32H2,1-6H3/b25-22+,29-28+,33-24+,34-30+
SMILES (Click to copy)
C1C(C)(C)C(/C=C/C(=C/C=C/C(=C/COC(CCCCCCCCCCCCCCCCC)=O)/C)/C)=C(C)CC1

References

Other Databases

CHEBI ID
70761
LIPIDBANK ID
VVA0009
PubChem CID
6438398
SwissLipids ID
SLM:000389822

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 1
Aromatic Rings 0
Rotatable Bonds 23
Van der Waals Molecular Volume 655.34
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 12.61
Molar Refractivity 177.12

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Created at
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Updated at
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