Structure Database (LMSD)

Common Name
Octadehydro-beta-carotene
Systematic Name
3,4,7,8,3',4',7',8'-Octadehydro-β,β-carotene
Synonyms
LM ID
LMPR01070627
Formula
C40H48
Exact Mass
Calculate m/z
528.3756
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

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

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Euglena viridis (#3040)
Euglenida (#3035)
Diacetylenic carotenoids from euglena viridis,
Phytochemistry, 1998

String Representations

InChiKey (Click to copy)
YIEZHIVCQXSQNO-ZKUOVEGJSA-N
InChi (Click to copy)
InChI=1S/C40H48/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-24H,29-30H2,1-10H3/b12-11+,19-13+,20-14+,31-17+,32-18+,33-21+,34-22+
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#CC2=C(C)C=CCC2(C)C)=C(C)C=C1

Other Databases

PubChem CID
14034159
Carotenoid ID
CA00308

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 2
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 636.24
Topological Polar Surface Area 0.00
Hydrogen Bond Donors
Hydrogen Bond Acceptors
logP 11.05
Molar Refractivity 178.48

Admin

Created at
17th Nov 2021
Updated at
1st Dec 2021