NP-MRD: Showing NP-Card for monoanhydrobacterioruberin (NP0321098)

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Record Information

Version

1.0

Created at

2022-09-11 23:07:20 UTC

Updated at

2022-09-11 23:07:20 UTC

NP-MRD ID

NP0321098

Secondary Accession Numbers

None

Natural Product Identification

Common Name

monoanhydrobacterioruberin

Description

Monoanhydrobacterioruberin belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. monoanhydrobacterioruberin is found in Haloferax volcanii and Kocuria rosea. It was first documented in 2014 (PMID: 24672517). Based on a literature review a significant number of articles have been published on monoanhydrobacterioruberin (PMID: 33489677) (PMID: 34510323) (PMID: 29038844) (PMID: 28803263).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122201072D          

 53 52  0  0  1  0            999 V2000
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
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  7  8  2  0  0  0  0
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 39 46  1  0  0  0  0
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  6 50  1  0  0  0  0
 50 51  1  0  0  0  0
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 50 53  1  0  0  0  0
M  END

     RDKit          3D

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   16.1747    2.7260   -1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3841    2.9041   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8280    3.7660    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9591   -3.5784   -0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9122   -2.1066   -0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1206   -2.0462   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8790   -1.8044    1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7971   -3.5416    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3756   -2.4375    2.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1373   -3.7975    2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6603    2.8181    5.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2929    1.5132    4.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1949    1.0715    5.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3837    3.4749    2.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1160    3.7231    3.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6591    2.6112    2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2499    2.6534    5.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
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 37100  1  0
 38101  1  0
 39102  1  1
 40103  1  0
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 41105  1  0
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 43108  1  0
 43109  1  0
 44110  1  0
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 45113  1  0
 47114  1  0
 47115  1  0
 47116  1  0
 48117  1  0
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 48119  1  0
 49120  1  0
 51121  1  0
 51122  1  0
 51123  1  0
 52124  1  0
 52125  1  0
 52126  1  0
 53127  1  0
M  END


  Mrv1652309122201072D          

 53 52  0  0  1  0            999 V2000
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   18.1500   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9605    9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3895   10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 39 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
  6 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321098

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CC[C@@H](\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)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C50H74O3/c1-39(2)31-34-46(49(11,12)52)35-32-44(7)29-19-27-42(5)25-17-23-40(3)21-15-16-22-41(4)24-18-26-43(6)28-20-30-45(8)33-36-47(50(13,14)53)37-38-48(9,10)51/h15-33,35-36,46-47,51-53H,34,37-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,35-32+,36-33+,40-21+,41-22+,42-25+,43-26+,44-29+,45-30+/t46-,47+/m0/s1

> <INCHI_KEY>
YZHIJCLHPFRXMT-HUITWBMXSA-N

> <FORMULA>
C50H74O3

> <MOLECULAR_WEIGHT>
723.139

> <EXACT_MASS>
722.563796243

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
94.52655791535693

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30S)-30-(2-hydroxypropan-2-yl)-2,6,10,14,19,23,27,33-octamethyl-3-(3-methylbut-2-en-1-yl)tetratriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,33-diol

> <JCHEM_LOGP>
11.171619767666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.29641024127044

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.518142973357126

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5102817771133886

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
250.34390000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30S)-30-(2-hydroxypropan-2-yl)-2,6,10,14,19,23,27,33-octamethyl-3-(3-methylbut-2-en-1-yl)tetratriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,33-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.880  18.672   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.650  17.338   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.570  17.338   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.260  16.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.950  14.670   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.720  13.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.100  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.480   8.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.780   8.002   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000  -5.335   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.770  -6.668   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.334  -6.105   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.334  -4.565   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.310  -2.874   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.310   0.206   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      29.260  18.672   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.490  20.005   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      27.926  17.902   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      30.594  19.442   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   50                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42                                                            
CONECT   46   39   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46                                                            
CONECT   50    6   51   52   53                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   50                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₀H₇₄O₃

Average Mass

723.1390 Da

Monoisotopic Mass

722.56380 Da

IUPAC Name

(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30S)-30-(2-hydroxypropan-2-yl)-2,6,10,14,19,23,27,33-octamethyl-3-(3-methylbut-2-en-1-yl)tetratriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,33-diol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CC[C@@H](\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)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O)C(C)(C)O

InChI Identifier

InChI=1S/C50H74O3/c1-39(2)31-34-46(49(11,12)52)35-32-44(7)29-19-27-42(5)25-17-23-40(3)21-15-16-22-41(4)24-18-26-43(6)28-20-30-45(8)33-36-47(50(13,14)53)37-38-48(9,10)51/h15-33,35-36,46-47,51-53H,34,37-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,35-32+,36-33+,40-21+,41-22+,42-25+,43-26+,44-29+,45-30+/t46-,47+/m0/s1

InChI Key

YZHIJCLHPFRXMT-HUITWBMXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Haloferax volcanii	LOTUS Database	35616633
Kocuria rosea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tertiary alcohol (CHEBI:87122 )
triol (CHEBI:87122 )
C50 carotenoid (CHEBI:87122 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	11.17	ChemAxon
pKa (Strongest Acidic)	18.52	ChemAxon
pKa (Strongest Basic)	-0.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	250.34 m³·mol⁻¹	ChemAxon
Polarizability	94.53 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00023098

Chemspider ID

9160638

KEGG Compound ID

Not Available

BioCyc ID

CPD-18021

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10985438

PDB ID

Not Available

ChEBI ID

87122

Good Scents ID

Not Available

References

General References

Alvares JJ, Furtado IJ: Characterization of multicomponent antioxidants from Haloferax alexandrinus GUSF-1 (KF796625). 3 Biotech. 2021 Feb;11(2):58. doi: 10.1007/s13205-020-02584-9. Epub 2021 Jan 11. [PubMed:33489677 ]
Yatsunami R, Ando A, Yang Y, Takaichi S, Kohno M, Matsumura Y, Ikeda H, Fukui T, Nakasone K, Fujita N, Sekine M, Takashina T, Nakamura S: Identification of carotenoids from the extremely halophilic archaeon Haloarcula japonica. Front Microbiol. 2014 Mar 17;5:100. doi: 10.3389/fmicb.2014.00100. eCollection 2014. [PubMed:24672517 ]
Kesbic FI, Gultepe N: C(50) carotenoids extracted from Haloterrigena thermotolerans strain K15: antioxidant potential and identification. Folia Microbiol (Praha). 2022 Feb;67(1):71-79. doi: 10.1007/s12223-021-00905-w. Epub 2021 Sep 12. [PubMed:34510323 ]
Hou J, Cui HL: In Vitro Antioxidant, Antihemolytic, and Anticancer Activity of the Carotenoids from Halophilic Archaea. Curr Microbiol. 2018 Mar;75(3):266-271. doi: 10.1007/s00284-017-1374-z. Epub 2017 Oct 16. [PubMed:29038844 ]
Squillaci G, Parrella R, Carbone V, Minasi P, La Cara F, Morana A: Carotenoids from the extreme halophilic archaeon Haloterrigena turkmenica: identification and antioxidant activity. Extremophiles. 2017 Sep;21(5):933-945. doi: 10.1007/s00792-017-0954-y. Epub 2017 Aug 12. [PubMed:28803263 ]
LOTUS database [Link]

Showing NP-Card for monoanhydrobacterioruberin (NP0321098)

MOL for NP0321098 (monoanhydrobacterioruberin)

3D MOL for NP0321098 (monoanhydrobacterioruberin)

3D SDF for NP0321098 (monoanhydrobacterioruberin)

3D-SDF for NP0321098 (monoanhydrobacterioruberin)

PDB for NP0321098 (monoanhydrobacterioruberin)

3D PDB for NP0321098 (monoanhydrobacterioruberin)

SMILES for NP0321098 (monoanhydrobacterioruberin)

INCHI for NP0321098 (monoanhydrobacterioruberin)

Structure for NP0321098 (monoanhydrobacterioruberin)

3D Structure for NP0321098 (monoanhydrobacterioruberin)