Structure Database (LMSD)

HO OH
Common Name
C.p.450
Systematic Name
(2R,2'R)-2,2'-Bis-(4-hydroxy-3-methylbut-2-enyl)-β,β-carotene
Synonyms
LM ID
LMPR01080040
Formula
C50H72O2
Exact Mass
Calculate m/z
704.55323
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
SVZOVYPHOOQVFZ-HXRVJUFCSA-N
InChi (Click to copy)
InChI=1S/C50H72O2/c1-37(19-15-21-39(3)25-33-47-43(7)27-31-45(49(47,9)10)29-23-41(5)35-51)17-13-14-18-38(2)20-16-22-40(4)26-34-48-44(8)28-32-46(50(48,11)12)30-24-42(6)36-52/h13-26,33-34,45-46,51-52H,27-32,35-36H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,37-17+,38-18+,39-21+,40-22+,41-23+,42-24+/t45-,46-/m0/s1
SMILES (Click to copy)
[C@@H]1(C/C=C(\C)/CO)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/C2=C(C)CC[C@H](C/C=C(\C)/CO)C2(C)C)=C(C)CC1

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Corynebacterium glutamicum ATCC 13032 (#196627)
Actinomycetia (#1760)
Production and glucosylation of C50 and C 40 carotenoids by metabolically engineered Corynebacterium glutamicum.,
Appl Microbiol Biotechnol, 2014
Pubmed ID: 24270893

Other Databases

PubChem CID
21768181
Carotenoid ID
CA00932

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 2
Aromatic Rings
Rotatable Bonds 16
Van der Waals Molecular Volume 832.10
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 14.28
Molar Refractivity 231.04

Admin

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