Structure Database (LMSD)

Common Name
Bacteriorubixanthinal
Systematic Name
(3R)-9'-cis-3-Hydroxy-1'-methoxy-3',4'-didehydro-1',2'-dihydro-β,psi-caroten-19'-al
Synonyms
LM ID
LMPR01070145
Formula
C41H56O3
Exact Mass
Calculate m/z
596.422945
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Erythrobacter longus (#1044)
Alphaproteobacteria (#28211)
Monocyclic cross-conjugated carotenal from an aerobic photosynthetic bacterium, Erythrobacter longus,
Phytochemistry, 1998

String Representations

InChiKey (Click to copy)
DFOYVSCLGRVGJK-VNWCQJOTSA-N
InChi (Click to copy)
InChI=1S/C41H56O3/c1-32(19-13-20-35(4)26-27-39-36(5)29-38(43)30-40(39,6)7)17-11-12-18-33(2)21-14-24-37(31-42)25-15-22-34(3)23-16-28-41(8,9)44-10/h11-27,31,38,43H,28-30H2,1-10H3/b12-11+,19-13+,21-14+,23-16+,25-15+,27-26+,32-17+,33-18+,34-22+,35-20+,37-24+/t38-/m1/s1
SMILES (Click to copy)
C1(=C(C)C[C@@H](O)CC1(C)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C=O)\C=C\C=C(/C)\C=C\CC(C)(OC)C

Other Databases

CHEBI ID
187374
LIPIDBANK ID
VCA1063
PubChem CID
16061261

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 1
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 697.55
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 11.12
Molar Refractivity 192.47

Admin

Created at
-
Updated at
5th Mar 2021