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Structure Database (LMSD)

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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

Main

Classification

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

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

DOI: 10.1016/0305-0491(90)90235-L

Phoenicopterus ruber (#9217)

Aves (#8782)

Comparative biochemical studies of carotenoids in sea-urchins—I,
Comp Biochem Physiol, 1990

DOI: 10.1016/0305-0491(90)90235-L

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