Structure Database (LMSD)

O O O O
Common Name
3,3'-Diethanoyloxyisorenieratene
Systematic Name
3,3'-Diethaynoyloxy-phi,phi-Carotene
Synonyms
LM ID
LMPR01071046
Formula
C44H52O4
Exact Mass
Calculate m/z
644.38656
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)
LULRKRLJAMFUBF-QQXHRLQXSA-N
InChi (Click to copy)
InChI=1S/C44H52O4/c1-29(19-15-21-31(3)23-25-41-33(5)27-43(47-39(11)45)37(9)35(41)7)17-13-14-18-30(2)20-16-22-32(4)24-26-42-34(6)28-44(48-40(12)46)38(10)36(42)8/h13-28H,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,29-17+,30-18+,31-21+,32-22+
SMILES (Click to copy)
C1(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/C2C(C)=CC(OC(=O)C)=C(C)C=2C)\C)=C(C)C=C1OC(C)=O

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Brevibacterium linens (#1703)
Actinomycetia (#1760)
The pigments of Brevibacterium linens: Aromatic carotenoids,
Phytochemistry, 1983

Other Databases

PubChem CID
171118962
Carotenoid ID
CA00777

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 2
Aromatic Rings 2
Rotatable Bonds 14
Van der Waals Molecular Volume 713.52
Topological Polar Surface Area 52.60
Hydrogen Bond Donors
Hydrogen Bond Acceptors 4
logP 11.57
Molar Refractivity 204.44

Admin

Created at
17th Nov 2021
Updated at
10th Jan 2022