Structure Database (LMSD)

O O
Common Name
all-trans-retinyl oleate
Systematic Name
Synonyms
  • (2E,4E,6E,8E)-Octadec-9-enoic acid 3,7-dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2, 4,6,8,tetraenyl ester
LM ID
LMPR01090015
Formula
C38H62O2
Exact Mass
Calculate m/z
550.47498
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)
FXKDHZXYYBPLHI-BJZMZYDVSA-N
InChi (Click to copy)
InChI=1S/C38H62O2/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/h14-15,22,24-25,28-30H,7-13,16-21,23,26-27,31-32H2,1-6H3/b15-14+,25-22+,29-28+,33-24+,34-30+
SMILES (Click to copy)
C1C(C)(C)C(/C=C/C(=C/C=C/C(=C/COC(CCCCCCC/C=C/CCCCCCCC)=O)/C)/C)=C(C)CC1

References

Other Databases

LIPIDBANK ID
VVA0010
PubChem CID
16061316

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 1
Aromatic Rings 0
Rotatable Bonds 22
Van der Waals Molecular Volume 652.70
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 12.38
Molar Refractivity 177.03

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Created at
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Updated at
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