Structure Database (LMSD)

Common Name
3-Ethanoyloxyisorenieratene
Systematic Name
3-Ethanoyloxy-phi,phi-Caroten
Synonyms
LM ID
LMPR01071045
Formula
C42H50O2
Exact Mass
Calculate m/z
586.38108
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]

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
JVQHJTZHWCFJRO-LWXSITGBSA-N
InChi (Click to copy)
InChI=1S/C42H50O2/c1-29(18-14-20-31(3)22-26-40-34(6)25-24-33(5)36(40)8)16-12-13-17-30(2)19-15-21-32(4)23-27-41-35(7)28-42(44-39(11)43)38(10)37(41)9/h12-28H,1-11H3/b13-12+,18-14+,19-15+,26-22+,27-23+,29-16+,30-17+,31-20+,32-21+
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=C(C)C=2C)\C)=C(C)C=C1OC(=O)C

Other Databases

PubChem CID
171119021
Carotenoid ID
CA00776

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings 2
Rotatable Bonds 12
Van der Waals Molecular Volume 663.98
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 11.64
Molar Refractivity 193.13

Admin

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