Structure Database (LMSD)

O O
Common Name
4,4'-Diketo-gamma-carotene
Systematic Name
β,psi-Carotene-4,4'-dione
Synonyms
LM ID
LMPR01070566
Formula
C40H52O2
Exact Mass
Calculate m/z
564.39673
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)
HXNOZRDYGXJPNX-ZLULYQECSA-N
InChi (Click to copy)
InChI=1S/C40H52O2/c1-30(2)24-27-38(41)35(7)23-15-22-33(5)20-13-18-31(3)16-11-12-17-32(4)19-14-21-34(6)25-26-37-36(8)39(42)28-29-40(37,9)10/h11-26H,27-29H2,1-10H3/b12-11+,18-13+,19-14+,22-15+,26-25+,31-16+,32-17+,33-20+,34-21+,35-23+
SMILES (Click to copy)
C1C(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(\C)/C(=O)C/C=C(\C)/C)=C(C)C(=O)C1

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Myxococcus fulvus (#33)
Deltaproteobacteria (#28221)
Imported from Carotenoids DB http://carotenoiddb.jp/

Other Databases

PubChem CID
87443301
Carotenoid ID
CA00280

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 1
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 668.82
Topological Polar Surface Area 34.14
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 11.13
Molar Refractivity 184.26

Admin

Created at
17th Nov 2021
Updated at
17th Nov 2022