NP-MRD: Showing NP-Card for 2-Isopentenyl-3,4-dehydrorhodopin (NP0065832)

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Record Information

Version

1.0

Created at

2022-04-28 10:02:01 UTC

Updated at

2022-04-28 10:02:01 UTC

NP-MRD ID

NP0065832

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-Isopentenyl-3,4-dehydrorhodopin

Description

Isopentenyldehydrorhodopin 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, isopentenyldehydrorhodopin is considered to be an isoprenoid. 2-Isopentenyl-3,4-dehydrorhodopin is found in Corynebacterium poinsettiae. It was first documented in 2014 (PMID: 24672517). Based on a literature review very few articles have been published on isopentenyldehydrorhodopin (PMID: 25712483).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282212022D          

 46 45  0  0  1  0            999 V2000
    4.9500    2.8579    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
    6.1875    3.5724    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
    7.4250    4.2868    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
    8.6625    5.0013    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    5.7158    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
   11.1375    6.4302    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    7.1447    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
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9125    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
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   12.3750    5.7158    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
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    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
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    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  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  2  0  0  0  0
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  7 30  1  0  0  0  0
  3 31  1  0  0  0  0
  1 32  1  0  0  0  0
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 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
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 33 46  1  0  0  0  0
M  END

     RDKit          3D

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  3 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  8 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
 10 62  1  0
 11 63  1  0
 13 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 15 68  1  0
 16 69  1  0
 18 70  1  0
 18 71  1  0
 18 72  1  0
 19 73  1  0
 20 74  1  0
 21 75  1  0
 22 76  1  0
 24 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 26 81  1  0
 27 82  1  0
 29 83  1  0
 29 84  1  0
 29 85  1  0
 30 86  1  0
 31 87  1  0
 32 88  1  0
 34 89  1  0
 34 90  1  0
 34 91  1  0
 35 92  1  0
 36 93  1  0
 37 94  1  1
 38 95  1  0
 38 96  1  0
 39 97  1  0
 41 98  1  0
 41 99  1  0
 41100  1  0
 42101  1  0
 42102  1  0
 42103  1  0
 44104  1  0
 44105  1  0
 44106  1  0
 45107  1  0
 45108  1  0
 45109  1  0
 46110  1  0
M  END


  Mrv1652304282212022D          

 46 45  0  0  1  0            999 V2000
    4.9500    2.8579    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
    6.1875    3.5724    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
    7.4250    4.2868    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
    8.6625    5.0013    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    5.7158    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
   11.1375    6.4302    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    7.1447    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
   13.6125    7.8592    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    8.5737    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
   16.0875    9.2881    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   10.0026    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
   18.5625   10.7171    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
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   10.0026    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
   14.8500    7.1447    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
    8.2500    5.7158    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
    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    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  1  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    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    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
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  0  0  0  0
 16 28  1  0  0  0  0
 12 29  1  0  0  0  0
  7 30  1  0  0  0  0
  3 31  1  0  0  0  0
  1 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
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 33 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0065832

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\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

> <INCHI_IDENTIFIER>
InChI=1S/C45H64O/c1-36(2)20-15-23-40(7)26-18-29-41(8)27-16-24-38(5)21-13-14-22-39(6)25-17-28-42(9)30-19-31-43(10)33-35-44(45(11,12)46)34-32-37(3)4/h13-14,16-22,24-33,35,44,46H,15,23,34H2,1-12H3/b14-13+,24-16+,25-17+,29-18+,30-19+,35-33+,38-21+,39-22+,40-26+,41-27+,42-28+,43-31+/t44-/m0/s1

> <INCHI_KEY>
KMABSCJZIWNFFA-MBGUUZMHSA-N

> <FORMULA>
C45H64O

> <MOLECULAR_WEIGHT>
621.006

> <EXACT_MASS>
620.495716681

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
83.69814681878688

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.23

> <JCHEM_LOGP>
12.084493395333332

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.399507452622206

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8744554402230466

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
223.58190000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.28e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.330  12.003   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      24.640  13.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.950  14.670   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.260  16.004   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      31.570  17.338   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      33.880  18.672   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.190  20.005   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      36.960  21.339   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.960  18.672   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      32.340  16.004   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.720  13.337   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.100  10.669   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.400  10.669   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       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.390  -1.334   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.286  -0.770   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.954   0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   0.000   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      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
CONECT    1    2   32                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   31                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   30                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   29                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   20                                                            
CONECT   28   16                                                            
CONECT   29   12                                                            
CONECT   30    7                                                            
CONECT   31    3                                                            
CONECT   32    1   33                                                       
CONECT   33   32   34   46                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
CONECT   41   36   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   33                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   90    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₄₅H₆₄O

Average Mass

621.0060 Da

Monoisotopic Mass

620.49572 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\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

InChI Identifier

InChI=1S/C45H64O/c1-36(2)20-15-23-40(7)26-18-29-41(8)27-16-24-38(5)21-13-14-22-39(6)25-17-28-42(9)30-19-31-43(10)33-35-44(45(11,12)46)34-32-37(3)4/h13-14,16-22,24-33,35,44,46H,15,23,34H2,1-12H3/b14-13+,24-16+,25-17+,29-18+,30-19+,35-33+,38-21+,39-22+,40-26+,41-27+,42-28+,43-31+/t44-/m0/s1

InChI Key

KMABSCJZIWNFFA-MBGUUZMHSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Corynebacterium poinsettiae	Bacteria	KNApSAcK

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

Not Available

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	9.23	ALOGPS
logP	12.08	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	19.4	ChemAxon
pKa (Strongest Basic)	-0.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	223.58 m³·mol⁻¹	ChemAxon
Polarizability	83.7 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

Not Available

Chemspider ID

9094460

KEGG Compound ID

Not Available

BioCyc ID

CPD-18006

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10919208

PDB ID

Not Available

ChEBI ID

87162

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 ]
Yang Y, Yatsunami R, Ando A, Miyoko N, Fukui T, Takaichi S, Nakamura S: Complete biosynthetic pathway of the C50 carotenoid bacterioruberin from lycopene in the extremely halophilic archaeon Haloarcula japonica. J Bacteriol. 2015 May;197(9):1614-23. doi: 10.1128/JB.02523-14. Epub 2015 Feb 23. [PubMed:25712483 ]

Showing NP-Card for 2-Isopentenyl-3,4-dehydrorhodopin (NP0065832)

MOL for NP0065832 (2-Isopentenyl-3,4-dehydrorhodopin)

3D MOL for NP0065832 (2-Isopentenyl-3,4-dehydrorhodopin)

3D SDF for NP0065832 (2-Isopentenyl-3,4-dehydrorhodopin)

3D-SDF for NP0065832 (2-Isopentenyl-3,4-dehydrorhodopin)

PDB for NP0065832 (2-Isopentenyl-3,4-dehydrorhodopin)

3D PDB for NP0065832 (2-Isopentenyl-3,4-dehydrorhodopin)

SMILES for NP0065832 (2-Isopentenyl-3,4-dehydrorhodopin)

INCHI for NP0065832 (2-Isopentenyl-3,4-dehydrorhodopin)

Structure for NP0065832 (2-Isopentenyl-3,4-dehydrorhodopin)

3D Structure for NP0065832 (2-Isopentenyl-3,4-dehydrorhodopin)