Structure Database (LMSD)

Common Name
5',6'-Epoxy-3'-hydroxy-3-methoxy-4,5-didehydro-5',6'-dihydro-4,6-cyclo-5,6-seco-beta,beta-caroten-5-one
Systematic Name
5',6'-Epoxy-3'-hydroxy-3-methoxy-4,5-didehydro-5',6'-dihydro-4,6-cyclo-5,6-seco-β,β-caroten-5-one
Synonyms
LM ID
LMPR01070884
Formula
C41H56O4
Exact Mass
Calculate m/z
612.41786
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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
Pittosporum tobira (#43073)
Magnoliopsida (#3398)
Structure of three new carotenoids with a 3-methoxy-5-keto-5,6-seco-4,6-cyclo-beta end group from the seeds of Pittosporum tobira.,
Chem Pharm Bull (Tokyo), 2001
Pubmed ID: 11515590

String Representations

InChiKey (Click to copy)
TZVLSBKJAVHHRO-MABFWCCPSA-N
InChi (Click to copy)
InChI=1S/C41H56O4/c1-29(18-14-20-31(3)22-23-35-37(33(5)42)36(44-11)28-38(35,6)7)16-12-13-17-30(2)19-15-21-32(4)24-25-41-39(8,9)26-34(43)27-40(41,10)45-41/h12-25,34,36,43H,26-28H2,1-11H3/b13-12+,18-14+,19-15+,23-22+,25-24+,29-16+,30-17+,31-20+,32-21+/t34-,36?,40+,41-/m0/s1
SMILES (Click to copy)
C(/C1=C(C(C)=O)C(OC)CC1(C)C)=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C

Other Databases

PubChem CID
15515567
Carotenoid ID
CA00585

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 3
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 686.90
Topological Polar Surface Area 59.06
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 10.74
Molar Refractivity 190.92

Admin

Created at
17th Nov 2021
Updated at
20th Dec 2021