Structure database (LMSD)
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  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR01070052
Common Name7,8,7',8'-Tetradehydroastaxanthin
Systematic Name-
Synonyms-
Exact Mass
592.3553 (neutral)    Calculate m/z:
FormulaC40H48O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
LIPIDBANK IDVCA0050
PubChem CID12299845
InChIKeyNNUVZGQKBVLNIO-JKISVVIKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C40H48O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-20,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1
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SMILES
C1C(C)(C)C(C#C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC2=C(C)C(=O)[C@@H](O)CC2(C)C)=C(C)C(=O)[C@H]1O
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms44Rings2Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume		671.40Topological Polar
Surface Area		74.60Hydrogen
Bond Donors		2Hydrogen
Bond Acceptors		4
 logP8.37Molar
Refractivity		183.25