Structure Database (LMSD)

Common Name
C.p.460
Systematic Name
(2R,2'R)-2-(4-Hydroxy-3-methylbut-2-enyl)-2'-(3-methylbut-2-enyl)-1',2'-dihydro-β,psi-caroten-1'-ol
Synonyms
LM ID
LMPR01080042
Status
Active
Exact Mass
Calculate m/z
706.56888
Formula
C50H74O2
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
UOGZNTWAFCMEMT-CRMHKKGUSA-N
InChi (Click to copy)
InChI=1S/C50H74O2/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/h14-27,29-30,36,46-47,51-52H,28,31-35,37H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,36-30+,39-19+,40-20+,41-23+,42-25+,43-26+,44-29+/t46-,47-/m0/s1
SMILES (Click to copy)
[C@@H](CC/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/C1C(C)(C)[C@@H](C/C=C(\C)/CO)CCC=1C)(C/C=C(\C)/C)C(C)(O)C

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Curtobacterium flaccumfaciens pv. poinsettiae (#159612)
Actinomycetia (#1760)
Isolation of a new carotenoid and two new carotenoid glycosides from Curtobacterium flaccumfaciens pvar poinsettiae,
Helv Chim Acta, 2000

Other Databases

PubChem CID
15886499
Carotenoid ID
CA00930

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 1
Aromatic Rings
Rotatable Bonds 19
Van der Waals Molecular Volume 844.46
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 14.68
Molar Refractivity 233.22

Admin

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