Structure Database (LMSD)

O O HO OH
Common Name
7,8,7',8'-Tetradehydroastaxanthin
Systematic Name
Synonyms
LM ID
LMPR01070052
Formula
C40H48O4
Exact Mass
Calculate m/z
592.35526
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
NNUVZGQKBVLNIO-JKISVVIKSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
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

References

Other Databases

CHEBI ID
186759
LIPIDBANK ID
VCA0050
PubChem CID
12299845
Carotenoid ID
CA00492

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 671.40
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 8.37
Molar Refractivity 183.25

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Updated at
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