NP-MRD: Showing NP-Card for bisanhydrobacterioruberin (NP0269338)

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Record Information

Version

2.0

Created at

2022-09-08 14:46:01 UTC

Updated at

2022-09-08 14:46:01 UTC

NP-MRD ID

NP0269338

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bisanhydrobacterioruberin

Description

Bisanhydrobacterioruberin 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. Thus, bisanhydrobacterioruberin is considered to be an isoprenoid. bisanhydrobacterioruberin was first documented in 1975 (PMID: 1211003). Based on a literature review a significant number of articles have been published on bisanhydrobacterioruberin (PMID: 24672517) (PMID: 20362434) (PMID: 22805960) (PMID: 540255) (PMID: 971466).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082216462D          

 52 51  0  0  1  0            999 V2000
   21.0375   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  1  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
   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
   17.3250    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  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
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    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2500    5.7158    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
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    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4355   11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8645   11.8440    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
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 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
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 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
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 42 44  1  0  0  0  0
 39 45  1  0  0  0  0
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 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
  6 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END

     RDKit          3D

124123  0  0  0  0  0  0  0  0999 V2000
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  -15.9067    0.1532   -2.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5680   -0.1623    6.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4344   -1.4318    6.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1167   -1.5416    5.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0503   -0.2432    5.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2202    1.1982    4.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9366   -0.4626    3.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8313   -1.7656    3.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5768    4.1034   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3495    2.6462   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5471    2.9925   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7418    3.4995    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9338    2.6171    2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0372    1.7673    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6420    3.6481    0.9063 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
  9 11  2  0
 11 12  1  0
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 13 14  1  0
 14 15  1  0
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 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  3
 42 43  1  0
 42 44  1  0
 39 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  0
  6 49  1  0
 49 50  1  0
 49 51  1  0
 49 52  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  3 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  5 60  1  0
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  6 62  1  1
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 11 68  1  0
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 15 71  1  0
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 15 73  1  0
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 18 76  1  0
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 20 78  1  0
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 21 80  1  0
 22 81  1  0
 23 82  1  0
 24 83  1  0
 26 84  1  0
 26 85  1  0
 26 86  1  0
 27 87  1  0
 28 88  1  0
 29 89  1  0
 31 90  1  0
 31 91  1  0
 31 92  1  0
 32 93  1  0
 33 94  1  0
 34 95  1  0
 36 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  0
 38100  1  0
 39101  1  1
 40102  1  0
 40103  1  0
 41104  1  0
 43105  1  0
 43106  1  0
 43107  1  0
 44108  1  0
 44109  1  0
 44110  1  0
 46111  1  0
 46112  1  0
 46113  1  0
 47114  1  0
 47115  1  0
 47116  1  0
 48117  1  0
 50118  1  0
 50119  1  0
 50120  1  0
 51121  1  0
 51122  1  0
 51123  1  0
 52124  1  0
M  END


  Mrv1652309082216462D          

 52 51  0  0  1  0            999 V2000
   21.0375   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  1  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
   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
   17.3250    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  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
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    5.7158    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  2  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    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  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4355   11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8645   11.8440    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  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 39 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
  6 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0269338

> <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](CC=C(C)C)C(C)(C)O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C50H72O2/c1-39(2)31-35-47(49(11,12)51)37-33-45(9)29-19-27-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)28-20-30-46(10)34-38-48(50(13,14)52)36-32-40(3)4/h15-34,37-38,47-48,51-52H,35-36H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,37-33+,38-34+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+/t47-,48-/m0/s1

> <INCHI_KEY>
YSNDIOZFQNZVGY-SOGLEDDYSA-N

> <FORMULA>
C50H72O2

> <MOLECULAR_WEIGHT>
705.124

> <EXACT_MASS>
704.553231558

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
92.7379483432431

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <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)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,31-diol

> <JCHEM_LOGP>
12.237154971333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.399507452622206

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.399507452622206

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5734254445590653

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
249.35780000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30S)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,31-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      39.270  22.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      38.500  21.339   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      39.270  20.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      36.960  21.339   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.190  20.005   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.880  18.672   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.570  17.338   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.340  16.004   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.260  16.004   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.950  14.670   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.720  13.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.100  10.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.400  10.669   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.780   8.002   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.390  -1.334   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.286  -0.770   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.954   0.770   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      33.880  21.339   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      33.110  22.673   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      32.546  20.569   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      35.214  22.109   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   49                                                  
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   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   39   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45                                                            
CONECT   49    6   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END

View in JSmol

Synonyms

Value	Source
(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30S)-2,6,10,14,19,23,27,31-Octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,31-diol	ChEBI

Chemical Formula

C₅₀H₇₂O₂

Average Mass

705.1240 Da

Monoisotopic Mass

704.55323 Da

IUPAC Name

(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30S)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,31-diol

Traditional Name

(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30S)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,31-diol

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](CC=C(C)C)C(C)(C)O)C(C)(C)O

InChI Identifier

InChI=1S/C50H72O2/c1-39(2)31-35-47(49(11,12)51)37-33-45(9)29-19-27-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)28-20-30-46(10)34-38-48(50(13,14)52)36-32-40(3)4/h15-34,37-38,47-48,51-52H,35-36H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,37-33+,38-34+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+/t47-,48-/m0/s1

InChI Key

YSNDIOZFQNZVGY-SOGLEDDYSA-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

Not Available

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:87121 )
diol (CHEBI:87121 )
C50 carotenoid (CHEBI:87121 )

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	12.24	ChemAxon
pKa (Strongest Acidic)	19.4	ChemAxon
pKa (Strongest Basic)	-0.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	249.36 m³·mol⁻¹	ChemAxon
Polarizability	92.74 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

C00023095

Chemspider ID

9105780

KEGG Compound ID

Not Available

BioCyc ID

CPD-18008

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10930540

PDB ID

Not Available

ChEBI ID

87121

Good Scents ID

Not Available

References

General References

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 ]
Arpin N, Fiasson JL, Norgard S, Borch G, Liaaen-Jensen S: Bacterial carotenoids, XLVI. C50-Carotenoids, 14. C50-Carotenoids from Arthrobacter glacialis. Acta Chem Scand B. 1975;29(9):921-6. doi: 10.3891/acta.chem.scand.29b-0921. [PubMed:1211003 ]
Fang CJ, Ku KL, Lee MH, Su NW: Influence of nutritive factors on C50 carotenoids production by Haloferax mediterranei ATCC 33500 with two-stage cultivation. Bioresour Technol. 2010 Aug;101(16):6487-93. doi: 10.1016/j.biortech.2010.03.044. Epub 2010 Apr 1. [PubMed:20362434 ]
Mandelli F, Miranda VS, Rodrigues E, Mercadante AZ: Identification of carotenoids with high antioxidant capacity produced by extremophile microorganisms. World J Microbiol Biotechnol. 2012 Apr;28(4):1781-90. doi: 10.1007/s11274-011-0993-y. Epub 2011 Dec 31. [PubMed:22805960 ]
Kushwaha SC, Kates M: Studies of the biosynthesis of C50 carotenoids in Halobacterium cutirubrum. Can J Microbiol. 1979 Nov;25(11):1292-7. doi: 10.1139/m79-204. [PubMed:540255 ]
Kushwaha SC, Kates M: Effect of nicotine on biosynthesis of C50 carotenoids in Halobacterium cutirubrum. Can J Biochem. 1976 Sep;54(9):824-9. doi: 10.1139/o76-118. [PubMed:971466 ]
LOTUS database [Link]

Showing NP-Card for bisanhydrobacterioruberin (NP0269338)

MOL for NP0269338 (bisanhydrobacterioruberin)

3D MOL for NP0269338 (bisanhydrobacterioruberin)

3D SDF for NP0269338 (bisanhydrobacterioruberin)

3D-SDF for NP0269338 (bisanhydrobacterioruberin)

PDB for NP0269338 (bisanhydrobacterioruberin)

3D PDB for NP0269338 (bisanhydrobacterioruberin)

SMILES for NP0269338 (bisanhydrobacterioruberin)

INCHI for NP0269338 (bisanhydrobacterioruberin)

Structure for NP0269338 (bisanhydrobacterioruberin)

3D Structure for NP0269338 (bisanhydrobacterioruberin)