Structure Database (LMSD)

O HO OH O
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

Main

Classification

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

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

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

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