Structure Database (LMSD)

Common Name
all-trans-retinyl linolate
Systematic Name
Synonyms
  • (2E,4E,6E,8E)-Octadeca-9,12,15-enoic acid 3,7-dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)- nona-2, 4,6,8,tetraenyl ester
LM ID
LMPR01090016
Formula
C38H58O2
Exact Mass
Calculate m/z
546.44368
Status
Active
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)
WGYRYGOQDJJQIQ-YFVGROTRSA-N
InChi (Click to copy)
InChI=1S/C38H58O2/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/h8-9,11-12,14-15,22,24-25,28-30H,7,10,13,16-21,23,26-27,31-32H2,1-6H3/b9-8+,12-11+,15-14+,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/C/C=C/C/C=C/CC)=O)/C)/C)=C(C)CC1

Other Databases

LIPIDBANK ID
VVA0011
PubChem CID
16061317

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 1
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 647.42
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 11.94
Molar Refractivity 176.84

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Created at
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Updated at
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