Structure Database (LMSD)

O
Common Name
4-Keto-gamma-carotene
Systematic Name
β,psi-Caroten-4-one
Synonyms
  • Keto-gamma-carotene
LM ID
LMPR01070171
Formula
C40H54O
Exact Mass
Calculate m/z
550.417465
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)
BRKQDNOGSHYATK-HNNISBQLSA-N
InChi (Click to copy)
InChI=1S/C40H54O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-38-37(8)39(41)29-30-40(38,9)10/h11-12,14-19,21-28H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+
SMILES (Click to copy)
C1(=C(C)C(=O)CCC1(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(\C)/CC/C=C(/C)\C

References

Other Databases

LIPIDBANK ID
VCA1089
PubChem CID
16061281
Carotenoid ID
CA00256
PDB ID
KGD

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 662.67
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 11.95
Molar Refractivity 183.87

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Created at
-
Updated at
23rd Nov 2023