Structure database (LMSD)

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LM IDLMPR01090013
Common Nameall-trans-retinyl Palmitate (W)
Systematic Name-
Synonyms(2E,4E,6E,8E)-Hexadecanoic acid 3,7-dimethyl-9-(2,6,6-trimethyl-cyclohex-1-
enyl)-nona-2, 4,6,8,tetraenyl ester
Exact Mass
524.4593 (neutral)    Calculate m/z:
FormulaC36H60O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassRetinoids [PR0109]
LIPIDBANK IDVVA0008
PubChem CID5280531
KEGG IDC02588
HMDB IDHMDB0003648
CHEBI ID17616
SWISSLIPIDS IDSLM:000000509
CAYMAN ID23796
InChIKeyVYGQUTWHTHXGQB-FFHKNEKCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+
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SMILES
C1C(C)(C)C(/C=C/C(=C/C=C/C(=C/COC(CCCCCCCCCCCCCCC)=O)/C)/C)=C(C)CC1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms38Rings1Aromatic Rings0Rotatable Bonds21
 van der Waals
Molecular Volume
620.74Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP11.83Molar
Refractivity
167.89