Structure Database (LMSD)

Common Name
(2S)-2-Hydroxy-beta-echinenone
Systematic Name
(2S)-2-Hydroxy-β,β-carotene-4-one
Synonyms
LM ID
LMPR01070777
Formula
C40H54O2
Exact Mass
Calculate m/z
566.41238
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Hydropsyche ulmeri (#1875519)
Insecta (#50557)
Imported from Carotenoids DB http://carotenoiddb.jp/

String Representations

InChiKey (Click to copy)
YNDBJOCMPASMJA-JUMLORIRSA-N
InChi (Click to copy)
InChI=1S/C40H54O2/c1-29(18-13-20-31(3)23-25-35-33(5)22-15-27-39(35,7)8)16-11-12-17-30(2)19-14-21-32(4)24-26-36-34(6)37(41)28-38(42)40(36,9)10/h11-14,16-21,23-26,38,42H,15,22,27-28H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,29-16+,30-17+,31-20+,32-21+/t38-/m0/s1
SMILES (Click to copy)
[C@@H]1(O)C(C)(C)C(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C)CCCC2(C)C)=C(C)C(=O)C1

Other Databases

PubChem CID
14402400
Carotenoid ID
CA00477

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings
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 11.04
Molar Refractivity 183.68

Admin

Created at
17th Nov 2021
Updated at
14th Dec 2021