Structure Database (LMSD)

Common Name
alpha-Echinenone
Systematic Name
β-ε-caroten-4-one
Synonyms
  • Phoenicopterone
LM ID
LMPR01070081
Formula
C40H54O
Exact Mass
Calculate m/z
550.417465
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Echinostrephus aciculatus (#278036)
Echinoidea (#7625)
Comparative biochemical studies of carotenoids in sea-urchins—I,
Comp Biochem Physiol, 1990
Phoenicopterus ruber (#9217)
Aves (#8782)
Comparative biochemical studies of carotenoids in sea-urchins—I,
Comp Biochem Physiol, 1990

String Representations

InChiKey (Click to copy)
ZRXISZZQHKYPQA-GMKWGACXSA-N
InChi (Click to copy)
InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-26,36H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m0/s1
SMILES (Click to copy)
C1(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]2C(C)=CCCC2(C)C)=C(C)C(=O)CC1

Other Databases

LIPIDBANK ID
VCA0079
PubChem CID
16061223

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 2
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 652.95
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 11.64
Molar Refractivity 181.71

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Created at
-
Updated at
23rd Nov 2023