Structure Database (LMSD)

Common Name
Myxobactone
Systematic Name
1'-(β-D-Glucopyranosyloxy)-3',4'-didehydro-1',2'-dihydro-β,psi-caroten-4-one
Synonyms
LM ID
LMPR01070580
Formula
C46H64O7
Exact Mass
Calculate m/z
728.465205
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
Roseiflexus castenholzii (#120962)
Chloroflexia (#32061)
Absence of carotenes and presence of a tertiary methoxy group in a carotenoid from a thermophilic filamentous photosynthetic bacterium Roseiflexus castenholzii.,
Plant Cell Physiol, 2001
Pubmed ID: 11773528

String Representations

InChiKey (Click to copy)
ALUKCTZWAURVJZ-MYECRAIPSA-N
InChi (Click to copy)
InChI=1S/C46H64O7/c1-32(17-11-12-18-33(2)20-15-24-36(5)26-27-38-37(6)39(48)28-30-45(38,7)8)19-13-21-34(3)22-14-23-35(4)25-16-29-46(9,10)53-44-43(51)42(50)41(49)40(31-47)52-44/h11-27,40-44,47,49-51H,28-31H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,32-17+,33-18+,34-21+,35-23+,36-24+/t40-,41-,42+,43-,44+/m1/s1
SMILES (Click to copy)
C1C(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)/C=C/CC(C)(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C)=C(C)C(=O)C1

Other Databases

PubChem CID
162916572
Carotenoid ID
CA00268

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 2
Aromatic Rings
Rotatable Bonds 16
Van der Waals Molecular Volume 806.85
Topological Polar Surface Area 118.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 10.75
Molar Refractivity 221.46

Admin

Created at
17th Nov 2021
Updated at
29th Nov 2021