Structure Database (LMSD)

Common Name
3S-Hydroxyechinenone
Systematic Name
(3S)-3-Hydroxy-β,β-caroten-4-one
Synonyms
  • 3-OH-Echinenone
  • 3S-Hydroxyechinenone
LM ID
LMPR01070097
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

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aphanocapsa (#1119)
Cyanophyceae (#3028117)
In vitro and in vivo biosynthesis of xanthophylls by the cyanobacteirum Aphanocapsa,
Phytochemistry, 1985

String Representations

InChiKey (Click to copy)
DFNMSBYEEKBETA-JZLJSYQFSA-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)38(42)37(41)28-40(36,9)10/h11-14,16-21,23-26,37,41H,15,22,27-28H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,29-16+,30-17+,31-20+,32-21+/t37-/m0/s1
SMILES (Click to copy)
[C@H]1(C(=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/C2=C(CCCC2(C)C)C)C(C)(C)C1)C)O

Other Databases

KEGG ID
C15966
CHEBI ID
80215
LIPIDBANK ID
VCA1015
PubChem CID
16061232
Carotenoid ID
CA00474

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 11.04
Molar Refractivity 183.68

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Created at
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Updated at
27th Oct 2023