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Bacterioruberin

CAT: 1596-AR-B05917-05Size: 150Dry Ice: NoHazardous: No
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CAT#:1596-AR-B05917-05Size:150
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CAS Number
32719-43-0
Molecular Formula
C50H76O4
Molecular Weight
741.15
API Name
Bacterioruberin

Chemical Information

Bacterioruberin

Bacterioruberin is a C50 carotenoid that is a red-coloured pigment found in several Halobacterium and Haloarcula species. It has a role as a biological pigment and a bacterial metabolite. It is a tertiary alcohol, a tetrol and a C50 carotenoid.

CAS Number32719-43-0
PubChem CID6441558
IUPAC Name(5S,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E,32S)-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaene-2,35-diol
Molecular FormulaC50H76O4
Molecular Weight741.1
XLogP13.7
Topological Polar Surface Area80.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count22
Heavy Atom Count54
Formal Charge0
Complexity1430
SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\[C@@H](C(O)(C)C)CCC(O)(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/[C@@H](C(O)(C)C)CCC(O)(C)C)\C)\C
InChI
InChI=1S/C50H76O4/c1-39(23-17-25-41(3)27-19-29-43(5)31-33-45(49(11,12)53)35-37-47(7,8)51)21-15-16-22-40(2)24-18-26-42(4)28-20-30-44(6)32-34-46(50(13,14)54)36-38-48(9,10)52/h15-34,45-46,51-54H,35-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,33-31+,34-32+,39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45-,46-/m1/s1
InChIKey
UVCQMCCIAHQDAF-RNTVPSGKSA-N
Chemical Structure
2D Structure
2D structure of Bacterioruberin
CAS: 32719-43-0
CID: 6441558
Formula: C50H76O4
MW: 741.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight741.1
XLogP313.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count22
Exact Mass740.57436090
Monoisotopic Mass740.57436090
Topological Polar Surface Area80.9 Ų
Heavy Atom Count54
Formal Charge0
Complexity1430
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count13
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
JH257903Bacterioruberin

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