Structure Database (LMSD)
Common Name
(3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al
Systematic Name
13-[(1R)-2R,4S-dihydroxy-2,6,6-trimethylcyclohexylidene]-2,7,11-trimethyltrideca-2E,4E,6E,8E,10E,12R-hexaenal
Synonyms
- C25-Allenic-apo-aldehyde
No other lipid differing only in stereochemistry/bond geometry found
3D model of (3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
MFDUGTOOXGORRX-ZROAIIAPSA-N
InChi (Click to copy)
InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23-24(4,5)16-22(27)17-25(23,6)28/h7-14,18,22,27-28H,16-17H2,1-6H3/b8-7+,12-9+,19-10+,20-13+,21-11+/t15?,22-,25+/m0/s1
SMILES (Click to copy)
C(=O)/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C([H])=[C@@]=C1[C@](C)(O)C[C@@H](O)CC1(C)C)\C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
1
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
433.95
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
5.72
Molar Refractivity
117.88
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Created at
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Updated at
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