Hmdb loader

Showing metabocard for 3-Decaprenyl-4-hydroxybenzoic acid (HMDB0006251)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-22 19:28:48 UTC
Update Date2022-03-07 02:49:30 UTC
HMDB IDHMDB0006251
Secondary Accession Numbers
  • HMDB06251
Metabolite Identification
Common Name3-Decaprenyl-4-hydroxybenzoic acid
Description3-Decaprenyl-4-hydroxybenzoic acid, also known as PPHB-10, belongs to the class of organic compounds known as polyprenylphenols. Polyprenylphenols are compounds containing a polyisoprene chain attached to a phenol group. Based on a literature review a small amount of articles have been published on 3-Decaprenyl-4-hydroxybenzoic acid.
Structure
Data?1582752377
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006251 (3-Decaprenyl-4-hydroxybenzoic acid)


  Mrv0541 02231220352D          

 60 60  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0006251 (3-Decaprenyl-4-hydroxybenzoic acid)

HMDB0006251
     RDKit          3D
3-Decaprenyl-4-hydroxybenzoic acid
146146  0  0  0  0  0  0  0  0999 V2000
   15.4271   -4.3995    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4080   -3.3026   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9844   -3.5117   -1.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8662   -2.1063    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2953   -1.8601    1.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9442   -0.8313    2.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9779    0.5387    1.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7489    0.8240    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3603    1.5585    2.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3397    2.9512    1.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9128    3.4561    1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2247    2.5801    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6978    2.3988   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1124    1.9170    1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3489    1.0177    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9257    1.4914   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2231    0.4872   -0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4364   -1.0970   -1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0410   -0.8260   -1.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.6699   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1804    0.4303    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708   -1.5409   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4219   -4.6766    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8252   -4.5741   -1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5797   -2.8629   -2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0973   -3.3552   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2282   -2.8526    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2210   -1.5752    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4236   -0.7866    3.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9908   -1.1553    2.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4988   -0.0002    0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8443    1.2991    3.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3398    3.4820    2.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6878    2.9183   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7885    2.0921    2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8658    0.8226   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1693   -0.6868    1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7865    0.7583   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666    0.2984   -2.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5371    0.2897    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8049   -1.0393    2.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8905   -1.7148    1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5178   -2.6271    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6854   -2.0434   -2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4341   -1.7109   -1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2788   -0.3299   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3808   -1.0288    0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0485   -0.7497   -2.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5924   -1.5565   -2.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.0666    1.4486   -2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60146  1  0
M  END
Download

3D SDF for HMDB0006251 (3-Decaprenyl-4-hydroxybenzoic acid)


  Mrv0541 02231220352D          

 60 60  0  0  0  0            999 V2000
    9.6830  -28.1148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5409  -30.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2554  -29.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2567  -15.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8278  -18.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6856  -13.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2567  -14.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8278  -17.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3988  -20.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6856  -12.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3988  -19.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1146  -10.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5423  -16.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9713  -13.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1133  -18.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1146   -9.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4001  -11.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6843  -21.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9699  -22.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9699  -23.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5423  -16.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9713  -14.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1133  -19.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4001  -12.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5435   -8.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8291   -8.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6843  -21.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2554  -23.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8291   -9.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5435   -7.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5409  -24.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5409  -25.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2554  -24.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8278  -15.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2567  -13.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3988  -18.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6856  -10.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9699  -20.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2580   -7.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2580   -6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8265  -26.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9724   -5.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1146   -8.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5409  -23.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9724   -5.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8265  -26.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120  -27.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5435   -5.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120  -25.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120  -28.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6870   -4.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6870   -3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3975  -28.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8265  -28.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3975  -29.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4014   -3.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9724   -3.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120  -29.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5409  -29.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 53  1  0  0  0  0
  2 60  1  0  0  0  0
  3 60  2  0  0  0  0
  4  7  1  0  0  0  0
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  5 15  1  0  0  0  0
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  7 22  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
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 10 24  1  0  0  0  0
 11 23  1  0  0  0  0
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 13 34  1  0  0  0  0
 14 22  2  0  0  0  0
 14 35  1  0  0  0  0
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 15 36  1  0  0  0  0
 16 29  1  0  0  0  0
 17 24  2  0  0  0  0
 17 37  1  0  0  0  0
 18 27  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 29  2  0  0  0  0
 26 43  1  0  0  0  0
 28 33  2  0  0  0  0
 28 44  1  0  0  0  0
 30 39  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 41  1  0  0  0  0
 39 40  2  0  0  0  0
 40 42  1  0  0  0  0
 40 48  1  0  0  0  0
 41 46  2  0  0  0  0
 41 49  1  0  0  0  0
 42 45  1  0  0  0  0
 45 51  1  0  0  0  0
 46 47  1  0  0  0  0
 47 50  1  0  0  0  0
 50 53  2  0  0  0  0
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 51 52  2  0  0  0  0
 52 57  1  0  0  0  0
 52 58  1  0  0  0  0
 53 56  1  0  0  0  0
 54 55  2  0  0  0  0
 55 59  1  0  0  0  0
 55 60  1  0  0  0  0
 56 59  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006251

> <DATABASE_NAME>
hmdb

> <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\CC1=C(O)C=CC(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C57H86O3/c1-44(2)21-12-22-45(3)23-13-24-46(4)25-14-26-47(5)27-15-28-48(6)29-16-30-49(7)31-17-32-50(8)33-18-34-51(9)35-19-36-52(10)37-20-38-53(11)39-40-54-43-55(57(59)60)41-42-56(54)58/h21,23,25,27,29,31,33,35,37,39,41-43,58H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,59,60)/b45-23+,46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+

> <INCHI_KEY>
CMPNJZREBHCPHN-LTNIBBDRSA-N

> <FORMULA>
C57H86O3

> <MOLECULAR_WEIGHT>
819.2909

> <EXACT_MASS>
818.657696618

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
107.70019956922945

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4-hydroxybenzoic acid

> <ALOGPS_LOGP>
9.96

> <JCHEM_LOGP>
17.993258876666662

> <ALOGPS_LOGS>
-6.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.475161886890266

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.347914248684361

> <JCHEM_PKA_STRONGEST_BASIC>
-6.114865026961756

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
273.7613000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pphb-10

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006251 (3-Decaprenyl-4-hydroxybenzoic acid)

HMDB0006251
     RDKit          3D
3-Decaprenyl-4-hydroxybenzoic acid
146146  0  0  0  0  0  0  0  0999 V2000
   15.4271   -4.3995    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4080   -3.3026   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9844   -3.5117   -1.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8662   -2.1063    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2953   -1.8601    1.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9442   -0.8313    2.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0006251 (3-Decaprenyl-4-hydroxybenzoic acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      18.075 -52.481   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      23.410 -57.101   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      24.743 -54.791   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      34.079 -29.381   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.412 -34.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      36.746 -24.761   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.079 -27.841   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.412 -32.461   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.744 -38.621   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      36.746 -23.221   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.744 -37.081   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.414 -20.141   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.746 -30.151   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.413 -25.531   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.078 -34.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.414 -18.601   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.080 -20.911   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.411 -39.391   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.077 -41.701   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.077 -43.241   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.746 -31.691   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      35.413 -27.071   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.078 -36.311   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      38.080 -22.451   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      42.081 -15.521   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      40.748 -16.291   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.411 -40.931   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.743 -44.011   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      40.748 -17.831   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      42.081 -13.981   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.410 -46.321   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.410 -47.861   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.743 -45.551   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      31.412 -29.381   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      34.079 -24.761   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.744 -34.001   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.746 -20.141   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.077 -38.621   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      43.415 -13.211   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      43.415 -11.671   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.076 -48.631   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      44.748 -10.901   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      39.414 -15.521   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.410 -43.241   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      44.748  -9.361   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      22.076 -50.171   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.742 -50.941   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      42.081 -10.901   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      20.742 -47.861   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.742 -52.481   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      46.082  -8.591   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      46.082  -7.051   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      19.409 -53.251   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      22.076 -53.251   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      22.076 -54.791   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      19.409 -54.791   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      47.416  -6.281   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      44.748  -6.281   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      20.742 -55.561   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      23.410 -55.561   0.000  0.00  0.00           C+0
CONECT    1   53                                                            
CONECT    2   60                                                            
CONECT    3   60                                                            
CONECT    4    7   13                                                       
CONECT    5    8   15                                                       
CONECT    6   10   14                                                       
CONECT    7    4   22                                                       
CONECT    8    5   21                                                       
CONECT    9   11   18                                                       
CONECT   10    6   24                                                       
CONECT   11    9   23                                                       
CONECT   12   16   17                                                       
CONECT   13    4   21   34                                                  
CONECT   14    6   22   35                                                  
CONECT   15    5   23   36                                                  
CONECT   16   12   29                                                       
CONECT   17   12   24   37                                                  
CONECT   18    9   27   38                                                  
CONECT   19   20   27                                                       
CONECT   20   19   28                                                       
CONECT   21    8   13                                                       
CONECT   22    7   14                                                       
CONECT   23   11   15                                                       
CONECT   24   10   17                                                       
CONECT   25   26   30                                                       
CONECT   26   25   29   43                                                  
CONECT   27   18   19                                                       
CONECT   28   20   33   44                                                  
CONECT   29   16   26                                                       
CONECT   30   25   39                                                       
CONECT   31   32   33                                                       
CONECT   32   31   41                                                       
CONECT   33   28   31                                                       
CONECT   34   13                                                            
CONECT   35   14                                                            
CONECT   36   15                                                            
CONECT   37   17                                                            
CONECT   38   18                                                            
CONECT   39   30   40                                                       
CONECT   40   39   42   48                                                  
CONECT   41   32   46   49                                                  
CONECT   42   40   45                                                       
CONECT   43   26                                                            
CONECT   44   28                                                            
CONECT   45   42   51                                                       
CONECT   46   41   47                                                       
CONECT   47   46   50                                                       
CONECT   48   40                                                            
CONECT   49   41                                                            
CONECT   50   47   53   54                                                  
CONECT   51   45   52                                                       
CONECT   52   51   57   58                                                  
CONECT   53    1   50   56                                                  
CONECT   54   50   55                                                       
CONECT   55   54   59   60                                                  
CONECT   56   53   59                                                       
CONECT   57   52                                                            
CONECT   58   52                                                            
CONECT   59   55   56                                                       
CONECT   60    2    3   55                                                  
MASTER        0    0    0    0    0    0    0    0   60    0  120    0
END
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3D PDB for HMDB0006251 (3-Decaprenyl-4-hydroxybenzoic acid)

COMPND    HMDB0006251
HETATM    1  C1  UNL     1      15.427  -4.399   0.766  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.408  -3.303  -0.227  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.984  -3.512  -1.581  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.866  -2.106   0.106  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.295  -1.860   1.423  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.944  -0.831   2.271  1.00  0.00           C  
HETATM    7  C7  UNL     1      14.978   0.539   1.719  1.00  0.00           C  
HETATM    8  C8  UNL     1      15.749   0.824   0.489  1.00  0.00           C  
HETATM    9  C9  UNL     1      14.360   1.559   2.339  1.00  0.00           C  
HETATM   10  C10 UNL     1      14.340   2.951   1.859  1.00  0.00           C  
HETATM   11  C11 UNL     1      12.913   3.456   1.657  1.00  0.00           C  
HETATM   12  C12 UNL     1      12.225   2.580   0.671  1.00  0.00           C  
HETATM   13  C13 UNL     1      12.698   2.399  -0.721  1.00  0.00           C  
HETATM   14  C14 UNL     1      11.112   1.917   1.043  1.00  0.00           C  
HETATM   15  C15 UNL     1      10.349   1.018   0.152  1.00  0.00           C  
HETATM   16  C16 UNL     1       8.926   1.491  -0.070  1.00  0.00           C  
HETATM   17  C17 UNL     1       8.223   0.487  -0.942  1.00  0.00           C  
HETATM   18  C18 UNL     1       8.763   0.198  -2.292  1.00  0.00           C  
HETATM   19  C19 UNL     1       7.125  -0.115  -0.458  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.436  -1.097  -1.298  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.041  -0.826  -1.698  1.00  0.00           C  
HETATM   22  C22 UNL     1       4.061  -0.670  -0.569  1.00  0.00           C  
HETATM   23  C23 UNL     1       4.180   0.430   0.396  1.00  0.00           C  
HETATM   24  C24 UNL     1       3.071  -1.541  -0.467  1.00  0.00           C  
HETATM   25  C25 UNL     1       2.046  -1.510   0.571  1.00  0.00           C  
HETATM   26  C26 UNL     1       0.640  -1.496   0.049  1.00  0.00           C  
HETATM   27  C27 UNL     1       0.304  -0.335  -0.795  1.00  0.00           C  
HETATM   28  C28 UNL     1       1.078  -0.072  -2.052  1.00  0.00           C  
HETATM   29  C29 UNL     1      -0.711   0.489  -0.460  1.00  0.00           C  
HETATM   30  C30 UNL     1      -1.048   1.651  -1.300  1.00  0.00           C  
HETATM   31  C31 UNL     1      -2.334   1.510  -2.028  1.00  0.00           C  
HETATM   32  C32 UNL     1      -3.558   1.363  -1.230  1.00  0.00           C  
HETATM   33  C33 UNL     1      -4.002   2.444  -0.313  1.00  0.00           C  
HETATM   34  C34 UNL     1      -4.307   0.261  -1.297  1.00  0.00           C  
HETATM   35  C35 UNL     1      -5.546   0.112  -0.501  1.00  0.00           C  
HETATM   36  C36 UNL     1      -5.383  -0.909   0.575  1.00  0.00           C  
HETATM   37  C37 UNL     1      -6.654  -1.134   1.335  1.00  0.00           C  
HETATM   38  C38 UNL     1      -6.625  -2.084   2.477  1.00  0.00           C  
HETATM   39  C39 UNL     1      -7.761  -0.521   0.998  1.00  0.00           C  
HETATM   40  C40 UNL     1      -9.030  -0.708   1.711  1.00  0.00           C  
HETATM   41  C41 UNL     1     -10.005  -1.605   1.042  1.00  0.00           C  
HETATM   42  C42 UNL     1     -10.402  -1.294  -0.334  1.00  0.00           C  
HETATM   43  C43 UNL     1      -9.387  -1.330  -1.425  1.00  0.00           C  
HETATM   44  C44 UNL     1     -11.671  -1.012  -0.715  1.00  0.00           C  
HETATM   45  C45 UNL     1     -11.974  -0.716  -2.098  1.00  0.00           C  
HETATM   46  C46 UNL     1     -12.684   0.538  -2.439  1.00  0.00           C  
HETATM   47  C47 UNL     1     -14.055   0.709  -1.967  1.00  0.00           C  
HETATM   48  C48 UNL     1     -14.747   2.013  -2.309  1.00  0.00           C  
HETATM   49  C49 UNL     1     -14.735  -0.169  -1.277  1.00  0.00           C  
HETATM   50  C50 UNL     1     -16.156   0.100  -0.834  1.00  0.00           C  
HETATM   51  C51 UNL     1     -16.280   0.184   0.633  1.00  0.00           C  
HETATM   52  C52 UNL     1     -16.425   1.441   1.213  1.00  0.00           C  
HETATM   53  C53 UNL     1     -16.555   1.613   2.582  1.00  0.00           C  
HETATM   54  C54 UNL     1     -16.709   2.949   3.140  1.00  0.00           C  
HETATM   55  O1  UNL     1     -16.735   3.944   2.363  1.00  0.00           O  
HETATM   56  O2  UNL     1     -16.829   3.178   4.496  1.00  0.00           O  
HETATM   57  C55 UNL     1     -16.538   0.491   3.384  1.00  0.00           C  
HETATM   58  C56 UNL     1     -16.395  -0.779   2.839  1.00  0.00           C  
HETATM   59  C57 UNL     1     -16.266  -0.915   1.454  1.00  0.00           C  
HETATM   60  O3  UNL     1     -16.118  -2.168   0.855  1.00  0.00           O  
HETATM   61  H1  UNL     1      16.075  -4.091   1.614  1.00  0.00           H  
HETATM   62  H2  UNL     1      14.422  -4.677   1.132  1.00  0.00           H  
HETATM   63  H3  UNL     1      15.818  -5.315   0.266  1.00  0.00           H  
HETATM   64  H4  UNL     1      15.825  -4.574  -1.870  1.00  0.00           H  
HETATM   65  H5  UNL     1      15.580  -2.863  -2.359  1.00  0.00           H  
HETATM   66  H6  UNL     1      17.097  -3.355  -1.560  1.00  0.00           H  
HETATM   67  H7  UNL     1      14.864  -1.349  -0.664  1.00  0.00           H  
HETATM   68  H8  UNL     1      14.228  -2.853   1.959  1.00  0.00           H  
HETATM   69  H9  UNL     1      13.221  -1.575   1.273  1.00  0.00           H  
HETATM   70  H10 UNL     1      14.424  -0.787   3.274  1.00  0.00           H  
HETATM   71  H11 UNL     1      15.991  -1.155   2.559  1.00  0.00           H  
HETATM   72  H12 UNL     1      16.499  -0.000   0.293  1.00  0.00           H  
HETATM   73  H13 UNL     1      15.173   0.985  -0.412  1.00  0.00           H  
HETATM   74  H14 UNL     1      16.350   1.761   0.738  1.00  0.00           H  
HETATM   75  H15 UNL     1      13.844   1.299   3.266  1.00  0.00           H  
HETATM   76  H16 UNL     1      14.747   3.593   2.692  1.00  0.00           H  
HETATM   77  H17 UNL     1      14.946   3.170   0.985  1.00  0.00           H  
HETATM   78  H18 UNL     1      12.938   4.483   1.231  1.00  0.00           H  
HETATM   79  H19 UNL     1      12.340   3.482   2.587  1.00  0.00           H  
HETATM   80  H20 UNL     1      12.833   1.345  -1.013  1.00  0.00           H  
HETATM   81  H21 UNL     1      12.018   2.963  -1.398  1.00  0.00           H  
HETATM   82  H22 UNL     1      13.688   2.918  -0.821  1.00  0.00           H  
HETATM   83  H23 UNL     1      10.789   2.092   2.088  1.00  0.00           H  
HETATM   84  H24 UNL     1      10.866   0.823  -0.796  1.00  0.00           H  
HETATM   85  H25 UNL     1      10.257   0.017   0.658  1.00  0.00           H  
HETATM   86  H26 UNL     1       8.413   1.570   0.901  1.00  0.00           H  
HETATM   87  H27 UNL     1       8.949   2.445  -0.607  1.00  0.00           H  
HETATM   88  H28 UNL     1       9.250  -0.820  -2.317  1.00  0.00           H  
HETATM   89  H29 UNL     1       7.967   0.254  -3.074  1.00  0.00           H  
HETATM   90  H30 UNL     1       9.542   0.932  -2.571  1.00  0.00           H  
HETATM   91  H31 UNL     1       6.813   0.161   0.534  1.00  0.00           H  
HETATM   92  H32 UNL     1       6.428  -2.090  -0.741  1.00  0.00           H  
HETATM   93  H33 UNL     1       7.048  -1.354  -2.220  1.00  0.00           H  
HETATM   94  H34 UNL     1       4.663  -1.594  -2.404  1.00  0.00           H  
HETATM   95  H35 UNL     1       5.039   0.167  -2.238  1.00  0.00           H  
HETATM   96  H36 UNL     1       3.215   0.923   0.644  1.00  0.00           H  
HETATM   97  H37 UNL     1       4.802   1.261  -0.044  1.00  0.00           H  
HETATM   98  H38 UNL     1       4.575   0.057   1.361  1.00  0.00           H  
HETATM   99  H39 UNL     1       3.033  -2.358  -1.206  1.00  0.00           H  
HETATM  100  H40 UNL     1       2.122  -2.446   1.220  1.00  0.00           H  
HETATM  101  H41 UNL     1       2.169  -0.687   1.292  1.00  0.00           H  
HETATM  102  H42 UNL     1      -0.020  -1.469   0.967  1.00  0.00           H  
HETATM  103  H43 UNL     1       0.446  -2.465  -0.469  1.00  0.00           H  
HETATM  104  H44 UNL     1       1.644  -0.939  -2.407  1.00  0.00           H  
HETATM  105  H45 UNL     1       1.786   0.758  -1.870  1.00  0.00           H  
HETATM  106  H46 UNL     1       0.367   0.298  -2.846  1.00  0.00           H  
HETATM  107  H47 UNL     1      -1.250   0.259   0.432  1.00  0.00           H  
HETATM  108  H48 UNL     1      -0.272   1.973  -2.005  1.00  0.00           H  
HETATM  109  H49 UNL     1      -1.177   2.549  -0.616  1.00  0.00           H  
HETATM  110  H50 UNL     1      -2.300   0.660  -2.778  1.00  0.00           H  
HETATM  111  H51 UNL     1      -2.401   2.415  -2.712  1.00  0.00           H  
HETATM  112  H52 UNL     1      -4.854   3.029  -0.749  1.00  0.00           H  
HETATM  113  H53 UNL     1      -3.205   3.219  -0.154  1.00  0.00           H  
HETATM  114  H54 UNL     1      -4.269   2.065   0.680  1.00  0.00           H  
HETATM  115  H55 UNL     1      -3.988  -0.562  -1.970  1.00  0.00           H  
HETATM  116  H56 UNL     1      -5.873   1.072  -0.050  1.00  0.00           H  
HETATM  117  H57 UNL     1      -6.359  -0.166  -1.236  1.00  0.00           H  
HETATM  118  H58 UNL     1      -4.557  -0.608   1.230  1.00  0.00           H  
HETATM  119  H59 UNL     1      -5.116  -1.880   0.109  1.00  0.00           H  
HETATM  120  H60 UNL     1      -7.343  -2.904   2.207  1.00  0.00           H  
HETATM  121  H61 UNL     1      -5.621  -2.523   2.625  1.00  0.00           H  
HETATM  122  H62 UNL     1      -6.956  -1.633   3.434  1.00  0.00           H  
HETATM  123  H63 UNL     1      -7.740   0.185   0.151  1.00  0.00           H  
HETATM  124  H64 UNL     1      -9.537   0.290   1.849  1.00  0.00           H  
HETATM  125  H65 UNL     1      -8.805  -1.039   2.762  1.00  0.00           H  
HETATM  126  H66 UNL     1     -10.890  -1.715   1.718  1.00  0.00           H  
HETATM  127  H67 UNL     1      -9.518  -2.627   0.995  1.00  0.00           H  
HETATM  128  H68 UNL     1      -9.685  -2.043  -2.233  1.00  0.00           H  
HETATM  129  H69 UNL     1      -8.434  -1.711  -1.005  1.00  0.00           H  
HETATM  130  H70 UNL     1      -9.279  -0.330  -1.834  1.00  0.00           H  
HETATM  131  H71 UNL     1     -12.381  -1.029   0.083  1.00  0.00           H  
HETATM  132  H72 UNL     1     -11.048  -0.750  -2.764  1.00  0.00           H  
HETATM  133  H73 UNL     1     -12.592  -1.557  -2.560  1.00  0.00           H  
HETATM  134  H74 UNL     1     -12.684   0.684  -3.580  1.00  0.00           H  
HETATM  135  H75 UNL     1     -12.067   1.449  -2.125  1.00  0.00           H  
HETATM  136  H76 UNL     1     -15.603   1.770  -2.975  1.00  0.00           H  
HETATM  137  H77 UNL     1     -14.082   2.662  -2.923  1.00  0.00           H  
HETATM  138  H78 UNL     1     -15.095   2.540  -1.421  1.00  0.00           H  
HETATM  139  H79 UNL     1     -14.351  -1.134  -1.002  1.00  0.00           H  
HETATM  140  H80 UNL     1     -16.790  -0.730  -1.243  1.00  0.00           H  
HETATM  141  H81 UNL     1     -16.519   1.040  -1.318  1.00  0.00           H  
HETATM  142  H82 UNL     1     -16.436   2.303   0.566  1.00  0.00           H  
HETATM  143  H83 UNL     1     -16.790   4.115   4.868  1.00  0.00           H  
HETATM  144  H84 UNL     1     -16.636   0.547   4.465  1.00  0.00           H  
HETATM  145  H85 UNL     1     -16.379  -1.682   3.450  1.00  0.00           H  
HETATM  146  H86 UNL     1     -16.112  -2.969   1.484  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3    4    4
CONECT    3   64   65   66
CONECT    4    5   67
CONECT    5    6   68   69
CONECT    6    7   70   71
CONECT    7    8    9    9
CONECT    8   72   73   74
CONECT    9   10   75
CONECT   10   11   76   77
CONECT   11   12   78   79
CONECT   12   13   14   14
CONECT   13   80   81   82
CONECT   14   15   83
CONECT   15   16   84   85
CONECT   16   17   86   87
CONECT   17   18   19   19
CONECT   18   88   89   90
CONECT   19   20   91
CONECT   20   21   92   93
CONECT   21   22   94   95
CONECT   22   23   24   24
CONECT   23   96   97   98
CONECT   24   25   99
CONECT   25   26  100  101
CONECT   26   27  102  103
CONECT   27   28   29   29
CONECT   28  104  105  106
CONECT   29   30  107
CONECT   30   31  108  109
CONECT   31   32  110  111
CONECT   32   33   34   34
CONECT   33  112  113  114
CONECT   34   35  115
CONECT   35   36  116  117
CONECT   36   37  118  119
CONECT   37   38   39   39
CONECT   38  120  121  122
CONECT   39   40  123
CONECT   40   41  124  125
CONECT   41   42  126  127
CONECT   42   43   44   44
CONECT   43  128  129  130
CONECT   44   45  131
CONECT   45   46  132  133
CONECT   46   47  134  135
CONECT   47   48   49   49
CONECT   48  136  137  138
CONECT   49   50  139
CONECT   50   51  140  141
CONECT   51   52   52   59
CONECT   52   53  142
CONECT   53   54   57   57
CONECT   54   55   55   56
CONECT   56  143
CONECT   57   58  144
CONECT   58   59   59  145
CONECT   59   60
CONECT   60  146
END
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SMILES for HMDB0006251 (3-Decaprenyl-4-hydroxybenzoic acid)

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\CC1=C(O)C=CC(=C1)C(O)=O
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INCHI for HMDB0006251 (3-Decaprenyl-4-hydroxybenzoic acid)

InChI=1S/C57H86O3/c1-44(2)21-12-22-45(3)23-13-24-46(4)25-14-26-47(5)27-15-28-48(6)29-16-30-49(7)31-17-32-50(8)33-18-34-51(9)35-19-36-52(10)37-20-38-53(11)39-40-54-43-55(57(59)60)41-42-56(54)58/h21,23,25,27,29,31,33,35,37,39,41-43,58H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,59,60)/b45-23+,46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Decaprenyl-4-hydroxybenzoateChEBI
PPHB-10ChEBI
3-Decaprenyl-4-hydroxybenzoic acidChEBI
4-Hydroxy-3-all-trans-decaprenylbenzoateGenerator, HMDB
Chemical FormulaC57H86O3
Average Molecular Weight819.2909
Monoisotopic Molecular Weight818.657696618
IUPAC Name3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4-hydroxybenzoic acid
Traditional Namepphb-10
CAS Registry Number636-57-7
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\CC1=C(O)C=CC(=C1)C(O)=O
InChI Identifier
InChI=1S/C57H86O3/c1-44(2)21-12-22-45(3)23-13-24-46(4)25-14-26-47(5)27-15-28-48(6)29-16-30-49(7)31-17-32-50(8)33-18-34-51(9)35-19-36-52(10)37-20-38-53(11)39-40-54-43-55(57(59)60)41-42-56(54)58/h21,23,25,27,29,31,33,35,37,39,41-43,58H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,59,60)/b45-23+,46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+
InChI KeyCMPNJZREBHCPHN-LTNIBBDRSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polyprenylphenols. Polyprenylphenols are compounds containing a polyisoprene chain attached to a phenol group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassPolyprenylphenols
Direct ParentPolyprenylphenols
Alternative Parents
Substituents
  • Polyterpenoid
  • Polyprenylphenol
  • Hydroxybenzoic acid
  • Benzoic acid or derivatives
  • Benzoic acid
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxylic acid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00023 g/LALOGPS
logP9.96ALOGPS
logP17.99ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)4.35ChemAxon
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity273.76 m³·mol⁻¹ChemAxon
Polarizability107.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+297.6230932474
DeepCCS[M-H]-295.81830932474
DeepCCS[M-2H]-329.85130932474
DeepCCS[M+Na]+303.67330932474
AllCCS[M+H]+285.732859911
AllCCS[M+H-H2O]+285.232859911
AllCCS[M+NH4]+286.132859911
AllCCS[M+Na]+286.332859911
AllCCS[M-H]-259.132859911
AllCCS[M+Na-2H]-260.632859911
AllCCS[M+HCOO]-262.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.3.89 minutes32390414
Predicted by Siyang on May 30, 202248.5694 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.73 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid7259.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid1153.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid567.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid535.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid370.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1976.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1795.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)139.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid4453.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1649.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2348.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1647.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid910.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate263.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA1105.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water12.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Decaprenyl-4-hydroxybenzoic acidCC(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\CC1=C(O)C=CC(=C1)C(O)=O6565.3Standard polar33892256
3-Decaprenyl-4-hydroxybenzoic acidCC(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\CC1=C(O)C=CC(=C1)C(O)=O5518.3Standard non polar33892256
3-Decaprenyl-4-hydroxybenzoic acidCC(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\CC1=C(O)C=CC(=C1)C(O)=O5808.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Decaprenyl-4-hydroxybenzoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Decaprenyl-4-hydroxybenzoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxybenzoic acid 10V, Positive-QTOFsplash10-0uxr-0101011490-f9db92daf9e0b7e38a082017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxybenzoic acid 20V, Positive-QTOFsplash10-0v59-1725459640-1691381809b44aad7ee42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxybenzoic acid 40V, Positive-QTOFsplash10-0ab9-1944547300-9940de87b82028d94ef62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxybenzoic acid 10V, Negative-QTOFsplash10-014i-0000000490-976e8929a8226d0073ac2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxybenzoic acid 20V, Negative-QTOFsplash10-00xr-0000000930-aae96977c142d1cc48bf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxybenzoic acid 40V, Negative-QTOFsplash10-0a4j-1000001910-93d26f5e9411cb74db892017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxybenzoic acid 10V, Positive-QTOFsplash10-014i-2300106980-e210414f7102c8ec5f2d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxybenzoic acid 20V, Positive-QTOFsplash10-0a4i-0202225900-d1c97158b8564e8ed3e02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxybenzoic acid 40V, Positive-QTOFsplash10-0kgt-0379655510-5f016f105c5c38d6c08c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxybenzoic acid 10V, Negative-QTOFsplash10-014i-0000000090-521fce8d2f73fb856d652021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxybenzoic acid 20V, Negative-QTOFsplash10-0pba-0900000010-b2725bb2f7fe74f6dc422021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxybenzoic acid 40V, Negative-QTOFsplash10-0udi-2900003720-e73364492931696795212021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
  • Mitochondria
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023861
KNApSAcK IDNot Available
Chemspider ID4956995
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG ID2266634
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6454686
PDB IDNot Available
ChEBI ID64136
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Momose K, Rudney H: 3-Polyprenyl-4-hydroxybenzoate synthesis in the inner membrane of mitochondria from p-hydroxybenzoate and isopentenylpyrophosphate. A demonstration of isoprenoid synthesis in rat liver mitochondria. J Biol Chem. 1972 Jun 25;247(12):3930-40. [PubMed:4338233 ]