MiMeDB: Showing metabocard for di-trans, poly-cis-polyprenyl diphosphate (C80) (MMDBc0047884)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:47:29 UTC

Update Date

2022-09-01 02:00:36 UTC

Metabolite ID

MMDBc0047884

Metabolite Identification

Common Name

di-trans, poly-cis-polyprenyl diphosphate (C80)

Description

di-trans, poly-cis-polyprenyl diphosphate (C80) belongs to the class of organic compounds known as bactoprenol diphosphates. These are polyprenyl compounds consisting of a diphosphate group substituted by a bactoprenyl moiety. di-trans, poly-cis-polyprenyl diphosphate (C80) is a moderately acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1572001261619542D          

 89 88  0  0  0  0            999 V2000
   19.7447   13.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3322   12.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5072   12.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0947   11.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2697   11.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8572   11.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0322   11.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6197   10.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7947   10.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3822    9.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5572    9.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1447    8.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3197    8.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9072    8.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0822    8.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    7.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8447    7.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4322    6.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    6.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1947    6.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    6.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9572    5.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1322    5.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8947    4.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822    3.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    3.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    3.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    3.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072    2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0052   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4177   -1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4802   -2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8927   -3.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3677   -4.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.3177   -7.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1427   -7.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5552   -8.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3802   -8.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7927   -8.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6177   -8.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0302   -9.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6177  -10.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0302  -11.0742    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7447  -10.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3157  -11.4867    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -19.4427  -11.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0302  -12.5032    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6177  -13.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7447  -12.9157    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -18.3157  -12.0907    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -17.3802   -9.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4197    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8447    6.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3197    7.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7947    8.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2697   10.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7447   11.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
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 62 74  1  0  0  0  0
 58 75  1  0  0  0  0
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 50 77  1  0  0  0  0
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 18 85  1  0  0  0  0
 14 86  1  0  0  0  0
 10 87  1  0  0  0  0
  6 88  1  0  0  0  0
  2 89  1  0  0  0  0
M  CHG  3  68  -1  72  -1  73  -1
M  END


  Mrv1572001261619542D          

 89 88  0  0  0  0            999 V2000
   19.7447   13.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3322   12.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5072   12.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0947   11.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2697   11.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8572   11.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -18.6177  -10.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0302  -11.0742    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7447  -10.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3157  -11.4867    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -19.4427  -11.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0302  -12.5032    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6177  -13.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7447  -12.9157    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -18.3157  -12.0907    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -17.3802   -9.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9052   -8.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4302   -6.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9552   -5.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4802   -3.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0052   -2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947    3.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    4.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8447    6.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3197    7.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7947    8.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2697   10.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7447   11.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  4  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  4  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  4  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  4  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  4  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  4  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  4  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
 66 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 70 72  1  0  0  0  0
 70 73  1  0  0  0  0
 62 74  1  0  0  0  0
 58 75  1  0  0  0  0
 54 76  1  0  0  0  0
 50 77  1  0  0  0  0
 46 78  1  0  0  0  0
 42 79  1  0  0  0  0
 38 80  1  0  0  0  0
 34 81  1  0  0  0  0
 30 82  1  0  0  0  0
 26 83  1  0  0  0  0
 22 84  1  0  0  0  0
 18 85  1  0  0  0  0
 14 86  1  0  0  0  0
 10 87  1  0  0  0  0
  6 88  1  0  0  0  0
  2 89  1  0  0  0  0
M  CHG  3  68  -1  72  -1  73  -1
M  END
> <DATABASE_ID>
MMDBc0047884

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP([O-])(=O)OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C80H132O7P2/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-86-89(84,85)87-88(81,82)83/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64H2,1-17H3,(H,84,85)(H2,81,82,83)/p-3

> <INCHI_KEY>
TUNIPIPDJADHSR-UHFFFAOYSA-K

> <FORMULA>
C80H129O7P2

> <MOLECULAR_WEIGHT>
1264.854

> <EXACT_MASS>
1263.92300123

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
218

> <JCHEM_AVERAGE_POLARIZABILITY>
161.90004043877033

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-hexadecaen-1-yl phosphonato)oxy]phosphonate

> <ALOGPS_LOGP>
9.10

> <JCHEM_LOGP>
25.19301863566666

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2043406094078315

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672186885241006

> <JCHEM_POLAR_SURFACE_AREA>
121.78

> <JCHEM_REFRACTIVITY>
402.79919999999976

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-hexadecaen-1-yl phosphonato)oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-JAN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-JAN-16         0                                  
HETATM    1  C   UNK     0      36.857  24.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      36.087  23.339   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.547  23.339   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.777  22.006   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.237  22.006   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.467  20.672   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.927  20.672   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.157  19.338   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.617  19.338   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.847  18.005   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.307  18.005   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.537  16.671   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.997  16.671   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.227  15.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.687  15.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.917  14.004   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.377  14.004   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.607  12.670   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.067  12.670   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.297  11.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.757  11.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.987  10.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.447  10.003   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.677   8.669   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.137   8.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.367   7.335   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.827   7.335   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.057   6.002   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.517   6.002   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.747   4.668   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.207   4.668   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.437   3.334   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.103   3.334   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.873   2.001   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.413   2.001   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.183   0.667   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.723   0.667   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.493  -0.667   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.033  -0.667   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.803  -2.001   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.343  -2.001   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.113  -3.334   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.653  -3.334   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.423  -4.668   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -13.963  -4.668   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -14.733  -6.002   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -16.273  -6.002   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -17.043  -7.335   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -18.583  -7.335   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -19.353  -8.669   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -20.893  -8.669   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -21.663 -10.003   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -23.203 -10.003   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -23.973 -11.336   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -25.513 -11.336   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -26.283 -12.670   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -27.823 -12.670   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -28.593 -14.004   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -30.133 -14.004   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -30.903 -15.337   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -32.443 -15.337   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -33.213 -16.671   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -34.753 -16.671   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -35.523 -18.005   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -34.753 -19.338   0.000  0.00  0.00           O+0
HETATM   66  P   UNK     0     -35.523 -20.672   0.000  0.00  0.00           P+0
HETATM   67  O   UNK     0     -36.857 -19.902   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -34.189 -21.442   0.000  0.00  0.00           O-1
HETATM   69  O   UNK     0     -36.293 -22.006   0.000  0.00  0.00           O+0
HETATM   70  P   UNK     0     -35.523 -23.339   0.000  0.00  0.00           P+0
HETATM   71  O   UNK     0     -34.753 -24.673   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -36.857 -24.109   0.000  0.00  0.00           O-1
HETATM   73  O   UNK     0     -34.189 -22.569   0.000  0.00  0.00           O-1
HETATM   74  C   UNK     0     -32.443 -18.005   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -27.823 -15.337   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -23.203 -12.670   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -18.583 -10.003   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -13.963  -7.335   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -9.343  -4.668   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -4.723  -2.001   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -0.103   0.667   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       4.517   3.334   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       9.137   6.002   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      13.757   8.669   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      18.377  11.336   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      22.997  14.004   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      27.617  16.671   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      32.237  19.338   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      36.857  22.006   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   89                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   88                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   87                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   86                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   85                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   84                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   83                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   82                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   81                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   80                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   79                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   78                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   77                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   76                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   75                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   74                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   68   69                                             
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   66   70                                                       
CONECT   70   69   71   72   73                                             
CONECT   71   70                                                            
CONECT   72   70                                                            
CONECT   73   70                                                            
CONECT   74   62                                                            
CONECT   75   58                                                            
CONECT   76   54                                                            
CONECT   77   50                                                            
CONECT   78   46                                                            
CONECT   79   42                                                            
CONECT   80   38                                                            
CONECT   81   34                                                            
CONECT   82   30                                                            
CONECT   83   26                                                            
CONECT   84   22                                                            
CONECT   85   18                                                            
CONECT   86   14                                                            
CONECT   87   10                                                            
CONECT   88    6                                                            
CONECT   89    2                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  176    0
END

Synonyms

Value	Source
Di-trans, poly-cis-polyprenyl diphosphoric acid (C80)	Generator

Molecular Formula

C₈₀H₁₂₉O₇P₂

Average Mass

1264.854

Monoisotopic Mass

1263.92300123

IUPAC Name

[(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-hexadecaen-1-yl phosphonato)oxy]phosphonate

Traditional Name

(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-hexadecaen-1-yl phosphonato)oxyphosphonate

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP([O-])(=O)OP([O-])([O-])=O

InChI Identifier

InChI=1S/C80H132O7P2/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-86-89(84,85)87-88(81,82)83/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64H2,1-17H3,(H,84,85)(H2,81,82,83)/p-3

InChI Key

TUNIPIPDJADHSR-UHFFFAOYSA-K

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bactoprenol diphosphates. These are polyprenyl compounds consisting of a diphosphate group substituted by a bactoprenyl moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Bactoprenol diphosphates

Alternative Parents

Substituents

Polyterpenoid
Bactoprenol diphosphate
Polyprenyl diphosphate
Polyprenyl monophosphate
Organic pyrophosphate
Isoprenoid phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a di-<i>trans</i>, poly-<i>cis</i>-polyisoprenyl diphosphate (CPD-10712 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0003 g/L	ALOGPS
logP	9.1	ALOGPS
logP	25.19	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	121.78 Å²	ChemAxon
Rotatable Bond Count	50	ChemAxon
Refractivity	402.8 m³·mol⁻¹	ChemAxon
Polarizability	161.9 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-44ee25d8f6f3a99d21db	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0290000000-5728378b6343f19d6213	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-2930000100-699c0e3addda02e81528	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-0d81ae11a9419d3dd175	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03e9-3290000000-65465ba41f33d41e870d	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0032-9110000000-7dce0d408e9689614f0b	2016-09-14	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
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75239908

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for di-trans, poly-cis-polyprenyl diphosphate (C80) (MMDBc0047884)

MOL for #<Metabolite:0x00007fed163204c8>

3D MOL for #<Metabolite:0x00007fed163204c8>

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3D-SDF for #<Metabolite:0x00007fed163204c8>

PDB for #<Metabolite:0x00007fed163204c8>

3D PDB for #<Metabolite:0x00007fed163204c8>

SMILES for #<Metabolite:0x00007fed163204c8>

INCHI for #<Metabolite:0x00007fed163204c8>

Structure for #<Metabolite:0x00007fed163204c8>

3D Structure for #<Metabolite:0x00007fed163204c8>