Structure Database (LMSD)

Common Name
4'-Hydroxy-5',6'-dihydroechinenone
Systematic Name
(4'S,5'S,6'S)-4'-Hydroxy-5',6'-dihydro-β,β-caroten-4-one
Synonyms
LM ID
LMPR01070782
Formula
C40H56O2
Exact Mass
Calculate m/z
568.42803
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
Fusinus (#6487)
Gastropoda (#6448)
Structures of carotenoids with 5,6-dihydro-beta-end groups from the spindle shell Fusinus perplexus.,
J Nat Prod, 2001
Pubmed ID: 11575944

String Representations

InChiKey (Click to copy)
CBMMHDFSRYRFMK-VTLCXHAGSA-N
InChi (Click to copy)
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24,33,35,37,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,35-,37-/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=C/[C@H]2[C@H](C)[C@@H](O)CCC2(C)C)=C(C)C(=O)C1

Other Databases

PubChem CID
11082356
Carotenoid ID
CA00480

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 664.38
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 10.98
Molar Refractivity 183.64

Admin

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