Structure Database (LMSD)

Common Name
Didehydrotrikentriorhodin
Systematic Name
3,8-Dihydroxy-7',8'-didehydro-kappa,chi-caroten-6-one
Synonyms
LM ID
LMPR01071032
Formula
C40H50O3
Exact Mass
Calculate m/z
578.375995
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Biological Context

References

Comments
Imported from http://carotenoiddb.jp/

String Representations

InChiKey (Click to copy)
YMIWPIXYGPMQGJ-LMSBXISVSA-N
InChi (Click to copy)
InChI=1S/C40H50O3/c1-28(17-13-18-30(3)21-23-35-24-22-31(4)33(6)34(35)7)15-11-12-16-29(2)19-14-20-32(5)37(42)25-38(43)40(10)27-36(41)26-39(40,8)9/h11-20,22,24-25,36,41-42H,26-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,32-20+,37-25-
SMILES (Click to copy)
C(#C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C(/O)=C/C(=O)C1(C)CC(O)CC1(C)C)C1=CC=C(C)C(C)=C1C

Other Databases

PubChem CID
171120077
Carotenoid ID
CA00784

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 2
Aromatic Rings 1
Rotatable Bonds 9
Van der Waals Molecular Volume 654.35
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 9.90
Molar Refractivity 183.34

Admin

Created at
17th Nov 2021
Updated at
2nd May 2023