Structure Database (LMSD)

Common Name
A.g.471
Systematic Name
(2R,6R,2'S)-2-(4-Hydroxy-3-methylbut-2-enyl)-2'-(3-methylbut-2-enyl)-3',4'-didehydro-1',2'-dihydro-ε,psi-caroten-1'-ol
Synonyms
LM ID
LMPR01080045
Formula
C50H72O2
Exact Mass
Calculate m/z
704.55323
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
Polyterpenes [PR0108]

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Arthrobacter glacialis (#1664)
Actinomycetes (#1760)
The Molecular Structure of trans-Cyclooctene.,
Acta Chemica Scandinavica, 1975

String Representations

InChiKey (Click to copy)
RCXMORFHIARFMO-OBKLMAIBSA-N
InChi (Click to copy)
InChI=1S/C50H72O2/c1-38(2)27-32-47(50(12,13)52)34-28-42(6)25-18-24-41(5)23-16-21-39(3)19-14-15-20-40(4)22-17-26-43(7)30-36-48-45(9)31-35-46(49(48,10)11)33-29-44(8)37-51/h14-31,34,36,46-48,51-52H,32-33,35,37H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,34-28+,36-30+,39-19+,40-20+,41-23+,42-25+,43-26+,44-29+/t46-,47-,48+/m0/s1
SMILES (Click to copy)
[C@@H](/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)/C=C/[C@H]1C(C)(C)[C@@H](C/C=C(\C)/CO)CC=C1C)(C/C=C(\C)/C)C(C)(O)C

Other Databases

PubChem CID
163091163
Carotenoid ID
CA00931

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 1
Aromatic Rings
Rotatable Bonds 18
Van der Waals Molecular Volume 841.82
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 14.31
Molar Refractivity 233.06

Admin

Created at
17th Nov 2021
Updated at
7th Dec 2021