Structure Database (LMSD)

OH O
Common Name
3'-Hydroxy-epsilon,epsilon-caroten-3-one
Systematic Name
(6R,3'R,6'R)-3'-Hydroxy-ε,ε-caroten-3-one
Synonyms
  • 3'-OH-epsilon,epsilon-Caroten-3-one
  • 3-Hydroxy-epsilon,epsilon-caroten-3'-one
  • (6R,3'R,6'R)-3-Dehydrolactucaxanthin
LM ID
LMPR01070196
Formula
C40H54O2
Exact Mass
Calculate m/z
566.41238
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)
OTHWKRBAHPOBSP-HXMUPQSBSA-N
InChi (Click to copy)
InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35,37-38,41H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,37-,38-/m0/s1
SMILES (Click to copy)
[C@H]1(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(C)=C[C@H](O)CC2(C)C)C(C)=CC(=O)CC1(C)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Thunnus obesus (#8241)
Actinopteri (#186623)
Carotenoids and their metabolism in big-eye tuna Thunnus obesus,
NIPPON SUISAN GAKKAISHI, 1987
Gallus gallus (#9031)
Aves (#8782)
Isolation of three new carotenoids and proposed metabolic payhways of carotenoids in hen's egg yolk,
Comp. Biochem. Physiol., 1986

Other Databases

HMDB ID
HMDB02020
LIPIDBANK ID
VCA1114
PubChem CID
14409080
Carotenoid ID
CA00696

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 661.74
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 10.75
Molar Refractivity 183.54

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Created at
-
Updated at
30th Nov 2021