Structure Database (LMSD)

Common Name
4-Ketocapsanthin
Systematic Name
Synonyms
LM ID
LMPR01070082
Formula
C40H52O4
Exact Mass
Calculate m/z
596.38656
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
Carassius auratus (#7957)
Actinopteri (#186623)
The Accumulation of Pigments from Paprika in the Integument of Goldfish Carassius auratus,
Fish Sci, 1998
Capsicum annuum (#4072)
Magnoliopsida (#3398)
The Accumulation of Pigments from Paprika in the Integument of Goldfish Carassius auratus,
Fish Sci, 1998

String Representations

InChiKey (Click to copy)
AGUFDWUTBPSNFX-JHJBAUFHSA-N
InChi (Click to copy)
InChI=1S/C40H52O4/c1-28(17-13-19-30(3)21-23-34-32(5)37(44)35(42)27-38(34,6)7)15-11-12-16-29(2)18-14-20-31(4)22-24-36(43)40(10)26-33(41)25-39(40,8)9/h11-20,22,24,33,35,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,24-22+,28-15+,29-16+,30-19+,31-20+/t33-,35+,40-/m1/s1
SMILES (Click to copy)
C(=C(/C#CC1=C(C)C(=O)[C@@H](O)CC1(C)C)\C)\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C([C@]1(C)C(C)(C)C[C@@H](O)C1)=O

Other Databases

LIPIDBANK ID
VCA0080
PubChem CID
16061224

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 676.68
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 9.01
Molar Refractivity 184.64

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Created at
-
Updated at
10th Jan 2022