MiMeDB: Showing metabocard for di-trans,octa-cis-undecaprenol (MMDBc0054451)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:13:09 UTC

Update Date

2022-08-12 20:09:00 UTC

Metabolite ID

MMDBc0054451

Metabolite Identification

Common Name

di-trans,octa-cis-undecaprenol

Description

ditrans,polycis-undecaprenol belongs to the class of organic compounds known as polyprenols. These are prenols with more than 4 consecutive isoprene units. ditrans,polycis-undecaprenol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

 
  Mrv1533007211515542D          
 
 56 55  0  0  0  0            999 V2000
   19.8000  -13.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1812  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -13.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -12.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -14.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6650  -15.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8850  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1425  -13.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4000  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1425  -12.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6575  -13.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9562  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2137  -13.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4712  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2137  -12.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7287  -13.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0275  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2850  -13.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5425  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2850  -12.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1812  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -13.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -12.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -14.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1812  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -13.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -12.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -14.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1812  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -13.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -12.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -14.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1812  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -13.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -12.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -14.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1812  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -13.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -12.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -14.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1812  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -13.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -12.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -14.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1812  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -13.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -12.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -14.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20  1  1  0  0  0  0
  9 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
  5  6  1  0  0  0  0
  6  3  2  0  0  0  0
 53 52  1  0  0  0  0
 53 54  1  0  0  0  0
 56 53  2  0  0  0  0
 55 56  1  0  0  0  0
 48 47  1  0  0  0  0
 48 49  1  0  0  0  0
 51 48  2  0  0  0  0
 50 51  1  0  0  0  0
 43 42  1  0  0  0  0
 43 44  1  0  0  0  0
 46 43  2  0  0  0  0
 45 46  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
 41 38  2  0  0  0  0
 40 41  1  0  0  0  0
 33 32  1  0  0  0  0
 33 34  1  0  0  0  0
 36 33  2  0  0  0  0
 35 36  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  0  0  0  0
 31 28  2  0  0  0  0
 30 31  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 26 23  2  0  0  0  0
 25 26  1  0  0  0  0
 22  5  1  0  0  0  0
  2 30  1  0  0  0  0
 27 35  1  0  0  0  0
 32 40  1  0  0  0  0
 37 45  1  0  0  0  0
 42 50  1  0  0  0  0
 47 55  1  0  0  0  0
  1 52  1  0  0  0  0
  7 25  1  0  0  0  0
M  STY  1   1 MUL
M  SCN  1   1 HT 
M  SAL   1 15   2   3   4   5   6  22  23  24  25  26  27  28  29  30  31
M  SAL   1 15  32  33  34  35  36  37  38  39  40  41  42  43  44  45  46
M  SAL   1 10  47  48  49  50  51  52  53  54  55  56
M  SPA   1  5   2   3   4   5   6
M  SDI   1  4   17.5725  -15.4687   17.5725  -12.3750
M  SDI   1  4   19.3050  -12.3750   19.3050  -15.4687
M  SBL   1  2  55  54
M  SMT   1 8
M  END

 
  Mrv1533007211515542D          
 
 56 55  0  0  0  0            999 V2000
   19.8000  -13.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1812  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -13.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -12.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -14.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6650  -15.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8850  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1425  -13.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4000  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1425  -12.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6575  -13.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9562  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2137  -13.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4712  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2137  -12.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7287  -13.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0275  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2850  -13.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5425  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2850  -12.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1812  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -13.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -12.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -14.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1812  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -13.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -12.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -14.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1812  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -13.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -12.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -14.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1812  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -13.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -12.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -14.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1812  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -13.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -12.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -14.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1812  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -13.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -12.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -14.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1812  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -13.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -12.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -14.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -13.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20  1  1  0  0  0  0
  9 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
  5  6  1  0  0  0  0
  6  3  2  0  0  0  0
 53 52  1  0  0  0  0
 53 54  1  0  0  0  0
 56 53  2  0  0  0  0
 55 56  1  0  0  0  0
 48 47  1  0  0  0  0
 48 49  1  0  0  0  0
 51 48  2  0  0  0  0
 50 51  1  0  0  0  0
 43 42  1  0  0  0  0
 43 44  1  0  0  0  0
 46 43  2  0  0  0  0
 45 46  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
 41 38  2  0  0  0  0
 40 41  1  0  0  0  0
 33 32  1  0  0  0  0
 33 34  1  0  0  0  0
 36 33  2  0  0  0  0
 35 36  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  0  0  0  0
 31 28  2  0  0  0  0
 30 31  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 26 23  2  0  0  0  0
 25 26  1  0  0  0  0
 22  5  1  0  0  0  0
  2 30  1  0  0  0  0
 27 35  1  0  0  0  0
 32 40  1  0  0  0  0
 37 45  1  0  0  0  0
 42 50  1  0  0  0  0
 47 55  1  0  0  0  0
  1 52  1  0  0  0  0
  7 25  1  0  0  0  0
M  STY  1   1 MUL
M  SCN  1   1 HT 
M  SAL   1 15   2   3   4   5   6  22  23  24  25  26  27  28  29  30  31
M  SAL   1 15  32  33  34  35  36  37  38  39  40  41  42  43  44  45  46
M  SAL   1 10  47  48  49  50  51  52  53  54  55  56
M  SPA   1  5   2   3   4   5   6
M  SDI   1  4   17.5725  -15.4687   17.5725  -12.3750
M  SDI   1  4   19.3050  -12.3750   19.3050  -15.4687
M  SBL   1  2  55  54
M  SMT   1 8
M  END
> <DATABASE_ID>
MMDBc0054451

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO

> <INCHI_IDENTIFIER>
InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-

> <INCHI_KEY>
TXKJNHBRVLCYFX-NTDVEAECSA-N

> <FORMULA>
C55H90O

> <MOLECULAR_WEIGHT>
767.324

> <EXACT_MASS>
766.699167518

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
101.3990556448942

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-ol

> <ALOGPS_LOGP>
9.78

> <JCHEM_LOGP>
17.439811771

> <ALOGPS_LOGS>
-6.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.33002421872553

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2170474067294528

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
265.4055000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ditrans,polycis-undecaprenol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-JUL-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUL-15         0                                  
HETATM    1  C   UNK     0      36.960 -25.333   0.000  0.00  0.00           C+0
HETATM    2  C           1      35.805 -26.103   0.000  0.00  0.00           C+0
HETATM    3  C           1      34.419 -25.333   0.000  0.00  0.00           C+0
HETATM    4  C           1      34.419 -23.793   0.000  0.00  0.00           C+0
HETATM    5  C           1      33.110 -27.643   0.000  0.00  0.00           C+0
HETATM    6  C           1      33.110 -26.103   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      31.108 -28.567   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      52.052 -26.103   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      50.666 -25.333   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      49.280 -26.103   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      50.666 -23.793   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      47.894 -25.333   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      46.585 -26.103   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      45.199 -25.333   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      43.813 -26.103   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      45.199 -23.793   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      42.427 -25.333   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      41.118 -26.103   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.732 -25.333   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.346 -26.103   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      39.732 -23.793   0.000  0.00  0.00           C+0
HETATM   22  C           1      35.805 -26.103   0.000  0.00  0.00           C+0
HETATM   23  C           1      34.419 -25.333   0.000  0.00  0.00           C+0
HETATM   24  C           1      34.419 -23.793   0.000  0.00  0.00           C+0
HETATM   25  C           1      33.110 -27.643   0.000  0.00  0.00           C+0
HETATM   26  C           1      33.110 -26.103   0.000  0.00  0.00           C+0
HETATM   27  C           1      35.805 -26.103   0.000  0.00  0.00           C+0
HETATM   28  C           1      34.419 -25.333   0.000  0.00  0.00           C+0
HETATM   29  C           1      34.419 -23.793   0.000  0.00  0.00           C+0
HETATM   30  C           1      33.110 -27.643   0.000  0.00  0.00           C+0
HETATM   31  C           1      33.110 -26.103   0.000  0.00  0.00           C+0
HETATM   32  C           1      35.805 -26.103   0.000  0.00  0.00           C+0
HETATM   33  C           1      34.419 -25.333   0.000  0.00  0.00           C+0
HETATM   34  C           1      34.419 -23.793   0.000  0.00  0.00           C+0
HETATM   35  C           1      33.110 -27.643   0.000  0.00  0.00           C+0
HETATM   36  C           1      33.110 -26.103   0.000  0.00  0.00           C+0
HETATM   37  C           1      35.805 -26.103   0.000  0.00  0.00           C+0
HETATM   38  C           1      34.419 -25.333   0.000  0.00  0.00           C+0
HETATM   39  C           1      34.419 -23.793   0.000  0.00  0.00           C+0
HETATM   40  C           1      33.110 -27.643   0.000  0.00  0.00           C+0
HETATM   41  C           1      33.110 -26.103   0.000  0.00  0.00           C+0
HETATM   42  C           1      35.805 -26.103   0.000  0.00  0.00           C+0
HETATM   43  C           1      34.419 -25.333   0.000  0.00  0.00           C+0
HETATM   44  C           1      34.419 -23.793   0.000  0.00  0.00           C+0
HETATM   45  C           1      33.110 -27.643   0.000  0.00  0.00           C+0
HETATM   46  C           1      33.110 -26.103   0.000  0.00  0.00           C+0
HETATM   47  C           1      35.805 -26.103   0.000  0.00  0.00           C+0
HETATM   48  C           1      34.419 -25.333   0.000  0.00  0.00           C+0
HETATM   49  C           1      34.419 -23.793   0.000  0.00  0.00           C+0
HETATM   50  C           1      33.110 -27.643   0.000  0.00  0.00           C+0
HETATM   51  C           1      33.110 -26.103   0.000  0.00  0.00           C+0
HETATM   52  C           1      35.805 -26.103   0.000  0.00  0.00           C+0
HETATM   53  C           1      34.419 -25.333   0.000  0.00  0.00           C+0
HETATM   54  C           1      34.419 -23.793   0.000  0.00  0.00           C+0
HETATM   55  C           1      33.110 -27.643   0.000  0.00  0.00           C+0
HETATM   56  C           1      33.110 -26.103   0.000  0.00  0.00           C+0
CONECT    1   20   22                                                       
CONECT    2    3   50                                                       
CONECT    3    4    2    6                                                  
CONECT    4    3                                                            
CONECT    5    6   52                                                       
CONECT    6    5    3                                                       
CONECT    7   55                                                            
CONECT    8    9                                                            
CONECT    9    8   10   11                                                  
CONECT   10   12    9                                                       
CONECT   11    9                                                            
CONECT   12   13   10                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   17                                                       
CONECT   16   14                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19    1                                                       
CONECT   21   19                                                            
CONECT   22   23    1                                                       
CONECT   23   24   22   26                                                  
CONECT   24   23                                                            
CONECT   25   26   27                                                       
CONECT   26   25   23                                                       
CONECT   27   28   25                                                       
CONECT   28   29   27   31                                                  
CONECT   29   28                                                            
CONECT   30   31   32                                                       
CONECT   31   30   28                                                       
CONECT   32   33   30                                                       
CONECT   33   34   32   36                                                  
CONECT   34   33                                                            
CONECT   35   36   37                                                       
CONECT   36   35   33                                                       
CONECT   37   38   35                                                       
CONECT   38   39   37   41                                                  
CONECT   39   38                                                            
CONECT   40   41   42                                                       
CONECT   41   40   38                                                       
CONECT   42   43   40                                                       
CONECT   43   44   42   46                                                  
CONECT   44   43                                                            
CONECT   45   46   47                                                       
CONECT   46   45   43                                                       
CONECT   47   48   45                                                       
CONECT   48   49   47   51                                                  
CONECT   49   48                                                            
CONECT   50   51    2                                                       
CONECT   51   50   48                                                       
CONECT   52   53    5                                                       
CONECT   53   54   52   56                                                  
CONECT   54   53                                                            
CONECT   55   56    7                                                       
CONECT   56   55   53                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  110    0
END

Synonyms

Value	Source
Di-trans,octa-cis-undecaprenol	ChEBI
Undecaprenol	Kegg

Molecular Formula

C₅₅H₉₀O

Average Mass

767.324

Monoisotopic Mass

766.699167518

IUPAC Name

(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-ol

Traditional Name

ditrans,polycis-undecaprenol

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO

InChI Identifier

InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-

InChI Key

TXKJNHBRVLCYFX-NTDVEAECSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenols. These are prenols with more than 4 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Polyprenols

Alternative Parents

Substituents

Polyterpenoid
Bactoprenol
Polyprenol skeleton
Fatty alcohol
Fatty acyl
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

undecaprenols (CHEBI:61216 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00024 g/L	ALOGPS
logP	9.78	ALOGPS
logP	17.44	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	16.33	ChemAxon
pKa (Strongest Basic)	-2.2	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	31	ChemAxon
Refractivity	265.41 m³·mol⁻¹	ChemAxon
Polarizability	101.4 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-0001010900-f8f8317a0b89c911cf41	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-1323464900-4c7edac675d3c7a379f0	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kg2-5888441900-280d97b499a49a0b0f72	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000000900-be5aaf16d546aff797db	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-0000000900-2401c735ae2a97abe8e1	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dj-2111111900-cc8515acc270858f21b6	2019-02-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	2	Human feces; Human

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C17558

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9547192

PDB ID

Not Available

ChEBI ID

61216

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for di-trans,octa-cis-undecaprenol (MMDBc0054451)

MOL for #<Metabolite:0x00007fdb4c502358>

3D MOL for #<Metabolite:0x00007fdb4c502358>

3D SDF for #<Metabolite:0x00007fdb4c502358>

3D-SDF for #<Metabolite:0x00007fdb4c502358>

PDB for #<Metabolite:0x00007fdb4c502358>

3D PDB for #<Metabolite:0x00007fdb4c502358>

SMILES for #<Metabolite:0x00007fdb4c502358>

INCHI for #<Metabolite:0x00007fdb4c502358>

Structure for #<Metabolite:0x00007fdb4c502358>

3D Structure for #<Metabolite:0x00007fdb4c502358>