Showing metabocard for Bacteriohopanepentol ether (MMDBc0004625)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 22:32:55 UTC
Update Date2022-08-31 06:22:43 UTC
Metabolite IDMMDBc0004625
Metabolite Identification
Common NameBacteriohopanepentol ether
DescriptionBacteriohopanepentol ether belongs to the class of organic compounds known as bacteriohopanoids. These are bacterial terpenoids structurally characterized by a C30 skeleton, which is usually conjugated to a C5 (usually hydroxylated) unit linked by a carbon-carbon bond. Based on a literature review very few articles have been published on Bacteriohopanepentol ether.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000559d054cfc50>


  Mrv1652305152100322D          

 65 70  0  0  1  0            999 V2000
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M  END
Download

3D MOL for #<Metabolite:0x0000559d054cfc50>

Download
3D SDF for #<Metabolite:0x0000559d054cfc50>

  Mrv1652305152100322D          

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M  END
> <DATABASE_ID>
MMDBc0004625

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(C)(CC([H])(O)C([H])(O)C([H])(O)C([H])(O)COC1([H])C([H])(N)C([H])(O)C([H])(O)C1(O)CO)[C@@]1([H])CC[C@@]2(C)[C@@]1([H])CC[C@]1(C)[C@]2([H])CC[C@@]2([H])[C@@]3(C)CCCC(C)(C)[C@@]3([H])CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C41H73NO9/c1-22(19-25(44)31(46)32(47)26(45)20-51-35-30(42)33(48)34(49)41(35,50)21-43)23-11-16-37(4)24(23)12-17-39(6)28(37)9-10-29-38(5)15-8-14-36(2,3)27(38)13-18-40(29,39)7/h22-35,43-50H,8-21,42H2,1-7H3/t22?,23-,24+,25?,26?,27-,28-,29+,30?,31?,32?,33?,34?,35?,37+,38+,39-,40-,41?/m1/s1

> <INCHI_KEY>
XEANNUUZOVZDTG-RKHQQARHSA-N

> <FORMULA>
C41H73NO9

> <MOLECULAR_WEIGHT>
724.033

> <EXACT_MASS>
723.528532935

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
82.9774849830431

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[5-amino-2,3,4-trihydroxy-2-(hydroxymethyl)cyclopentyl]oxy}-7-[(1R,2R,5S,6R,9S,10R,13S,14S,19R)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]octane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
2.6498674066666688

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.672072786076129

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.898082348337217

> <JCHEM_PKA_STRONGEST_BASIC>
8.165070562959075

> <JCHEM_POLAR_SURFACE_AREA>
197.08999999999997

> <JCHEM_REFRACTIVITY>
194.1368

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[5-amino-2,3,4-trihydroxy-2-(hydroxymethyl)cyclopentyl]oxy}-7-[(1R,2R,5S,6R,9S,10R,13S,14S,19R)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]octane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x0000559d054cfc50>
Download
PDB for #<Metabolite:0x0000559d054cfc50>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       8.782  -6.881   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.303  -7.934   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.420  -8.546   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.105  -2.807   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.539  -3.869   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.552  -7.302   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.683  -7.689   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.552  -4.509   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.474  -3.228   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.967  -3.549   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.287  -3.039   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.565  -6.662   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.460  -7.942   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.028  -5.974   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.045  -4.189   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.781  -2.719   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.059  -6.982   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.046  -7.622   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.115  -4.571   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.784  -5.341   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.088  -3.381   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.782  -5.341   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.448  -4.571   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.041  -5.197   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.449  -5.341   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.450  -4.571   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.491  -6.798   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.504  -4.373   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.492  -5.013   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.612  -6.872   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.783  -4.571   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.116  -5.341   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.118  -7.192   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.888  -5.859   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.451  -5.341   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.997  -7.118   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.011  -4.053   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.015  -5.333   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.028  -5.837   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.522  -6.158   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.858  -4.714   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      18.468  -7.903   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0      18.548  -3.381   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      11.449  -6.881   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      15.450  -3.031   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      12.783  -3.031   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      14.116  -6.881   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      21.745  -8.599   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      23.420  -5.698   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      22.104  -3.809   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      18.117  -4.571   0.000  0.00  0.00           O+0
HETATM   52  H   UNK     0      10.115  -6.111   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.367  -6.109   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.535  -5.517   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      11.449  -3.801   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      15.450  -6.111   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.967  -8.263   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.998  -4.693   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.016  -6.478   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      20.011  -8.360   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      12.783  -6.111   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      14.116  -3.801   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      22.656  -7.273   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      22.440  -4.421   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      19.532  -3.803   0.000  0.00  0.00           H+0
CONECT    1   22                                                            
CONECT    2   36                                                            
CONECT    3   36                                                            
CONECT    4   37                                                            
CONECT    5   38                                                            
CONECT    6   39                                                            
CONECT    7   40                                                            
CONECT    8   14   15                                                       
CONECT    9   10   28                                                       
CONECT   10    9   29                                                       
CONECT   11   16   23                                                       
CONECT   12   17   24                                                       
CONECT   13   18   27                                                       
CONECT   14    8   36                                                       
CONECT   15    8   38                                                       
CONECT   16   11   37                                                       
CONECT   17   12   39                                                       
CONECT   18   13   40                                                       
CONECT   19   22   25                                                       
CONECT   20   26   51                                                       
CONECT   21   41   43                                                       
CONECT   22    1   19   23   52                                             
CONECT   23   11   22   24   53                                             
CONECT   24   12   23   37   54                                             
CONECT   25   19   31   44   55                                             
CONECT   26   20   32   45   56                                             
CONECT   27   13   36   38   57                                             
CONECT   28    9   37   39   58                                             
CONECT   29   10   38   40   59                                             
CONECT   30   33   35   42   60                                             
CONECT   31   25   32   46   61                                             
CONECT   32   26   31   47   62                                             
CONECT   33   30   34   48   63                                             
CONECT   34   33   41   49   64                                             
CONECT   35   30   41   51   65                                             
CONECT   36    2    3   14   27                                             
CONECT   37    4   16   24   28                                             
CONECT   38    5   15   27   29                                             
CONECT   39    6   17   28   40                                             
CONECT   40    7   18   29   39                                             
CONECT   41   21   34   35   50                                             
CONECT   42   30                                                            
CONECT   43   21                                                            
CONECT   44   25                                                            
CONECT   45   26                                                            
CONECT   46   31                                                            
CONECT   47   32                                                            
CONECT   48   33                                                            
CONECT   49   34                                                            
CONECT   50   41                                                            
CONECT   51   20   35                                                       
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
CONECT   60   30                                                            
CONECT   61   31                                                            
CONECT   62   32                                                            
CONECT   63   33                                                            
CONECT   64   34                                                            
CONECT   65   35                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  140    0
END

Download
3D PDB for #<Metabolite:0x0000559d054cfc50>
Download
SMILES for #<Metabolite:0x0000559d054cfc50>
[H]C(C)(CC([H])(O)C([H])(O)C([H])(O)C([H])(O)COC1([H])C([H])(N)C([H])(O)C([H])(O)C1(O)CO)[C@@]1([H])CC[C@@]2(C)[C@@]1([H])CC[C@]1(C)[C@]2([H])CC[C@@]2([H])[C@@]3(C)CCCC(C)(C)[C@@]3([H])CC[C@@]12C
Download
INCHI for #<Metabolite:0x0000559d054cfc50>
InChI=1S/C41H73NO9/c1-22(19-25(44)31(46)32(47)26(45)20-51-35-30(42)33(48)34(49)41(35,50)21-43)23-11-16-37(4)24(23)12-17-39(6)28(37)9-10-29-38(5)15-8-14-36(2,3)27(38)13-18-40(29,39)7/h22-35,43-50H,8-21,42H2,1-7H3/t22?,23-,24+,25?,26?,27-,28-,29+,30?,31?,32?,33?,34?,35?,37+,38+,39-,40-,41?/m1/s1
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SynonymsNot Available
Molecular FormulaC41H73NO9
Average Mass724.033
Monoisotopic Mass723.528532935
IUPAC Name1-{[5-amino-2,3,4-trihydroxy-2-(hydroxymethyl)cyclopentyl]oxy}-7-[(1R,2R,5S,6R,9S,10R,13S,14S,19R)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]octane-2,3,4,5-tetrol
Traditional Name1-{[5-amino-2,3,4-trihydroxy-2-(hydroxymethyl)cyclopentyl]oxy}-7-[(1R,2R,5S,6R,9S,10R,13S,14S,19R)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]octane-2,3,4,5-tetrol
CAS Registry NumberNot Available
SMILES
[H]C(C)(CC([H])(O)C([H])(O)C([H])(O)C([H])(O)COC1([H])C([H])(N)C([H])(O)C([H])(O)C1(O)CO)[C@@]1([H])CC[C@@]2(C)[C@@]1([H])CC[C@]1(C)[C@]2([H])CC[C@@]2([H])[C@@]3(C)CCCC(C)(C)[C@@]3([H])CC[C@@]12C
InChI Identifier
InChI=1S/C41H73NO9/c1-22(19-25(44)31(46)32(47)26(45)20-51-35-30(42)33(48)34(49)41(35,50)21-43)23-11-16-37(4)24(23)12-17-39(6)28(37)9-10-29-38(5)15-8-14-36(2,3)27(38)13-18-40(29,39)7/h22-35,43-50H,8-21,42H2,1-7H3/t22?,23-,24+,25?,26?,27-,28-,29+,30?,31?,32?,33?,34?,35?,37+,38+,39-,40-,41?/m1/s1
InChI KeyXEANNUUZOVZDTG-RKHQQARHSA-N