Showing metabocard for 2-Nonaprenylphenol (MMDBc0010453)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 02:37:53 UTC
Update Date2022-08-31 06:31:44 UTC
Metabolite IDMMDBc0010453
Metabolite Identification
Common Name2-Nonaprenylphenol
Description2-nonaprenylphenol 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 very few articles have been published on 2-nonaprenylphenol.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fece84a8dc8>


  Mrv1652305152104372D          

 60 60  0  0  0  0            999 V2000
   10.0026   23.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   21.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   21.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   19.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   17.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   12.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 21 13  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 18  1  0  0  0  0
 33 19  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 36 20  1  0  0  0  0
 37 11  1  0  0  0  0
 38 12  1  0  0  0  0
 40 39  1  0  0  0  0
 41  1  1  0  0  0  0
 41  2  1  0  0  0  0
 41 21  2  0  0  0  0
 42  3  1  0  0  0  0
 42 22  1  0  0  0  0
 42 23  2  0  0  0  0
 43  4  1  0  0  0  0
 43 24  1  0  0  0  0
 43 25  2  0  0  0  0
 44  5  1  0  0  0  0
 44 26  1  0  0  0  0
 44 27  2  0  0  0  0
 45  6  1  0  0  0  0
 45 28  1  0  0  0  0
 45 29  2  0  0  0  0
 46  7  1  0  0  0  0
 46 30  1  0  0  0  0
 46 31  2  0  0  0  0
 47  8  1  0  0  0  0
 47 32  1  0  0  0  0
 47 33  2  0  0  0  0
 48  9  1  0  0  0  0
 48 34  1  0  0  0  0
 48 35  2  0  0  0  0
 49 10  1  0  0  0  0
 49 36  1  0  0  0  0
 49 39  2  0  0  0  0
 50 37  2  0  0  0  0
 50 40  1  0  0  0  0
 51 38  2  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 23  1  0  0  0  0
 54 25  1  0  0  0  0
 55 27  1  0  0  0  0
 56 29  1  0  0  0  0
 57 31  1  0  0  0  0
 58 33  1  0  0  0  0
 59 35  1  0  0  0  0
 60 39  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fece84a8dc8>

Download
3D SDF for #<Metabolite:0x00007fece84a8dc8>

  Mrv1652305152104372D          

 60 60  0  0  0  0            999 V2000
   10.0026   23.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   21.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   21.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   19.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   17.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   12.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 21 13  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 18  1  0  0  0  0
 33 19  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 36 20  1  0  0  0  0
 37 11  1  0  0  0  0
 38 12  1  0  0  0  0
 40 39  1  0  0  0  0
 41  1  1  0  0  0  0
 41  2  1  0  0  0  0
 41 21  2  0  0  0  0
 42  3  1  0  0  0  0
 42 22  1  0  0  0  0
 42 23  2  0  0  0  0
 43  4  1  0  0  0  0
 43 24  1  0  0  0  0
 43 25  2  0  0  0  0
 44  5  1  0  0  0  0
 44 26  1  0  0  0  0
 44 27  2  0  0  0  0
 45  6  1  0  0  0  0
 45 28  1  0  0  0  0
 45 29  2  0  0  0  0
 46  7  1  0  0  0  0
 46 30  1  0  0  0  0
 46 31  2  0  0  0  0
 47  8  1  0  0  0  0
 47 32  1  0  0  0  0
 47 33  2  0  0  0  0
 48  9  1  0  0  0  0
 48 34  1  0  0  0  0
 48 35  2  0  0  0  0
 49 10  1  0  0  0  0
 49 36  1  0  0  0  0
 49 39  2  0  0  0  0
 50 37  2  0  0  0  0
 50 40  1  0  0  0  0
 51 38  2  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 23  1  0  0  0  0
 54 25  1  0  0  0  0
 55 27  1  0  0  0  0
 56 29  1  0  0  0  0
 57 31  1  0  0  0  0
 58 33  1  0  0  0  0
 59 35  1  0  0  0  0
 60 39  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0010453

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=CC=CC=C1O)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C51H78O/c1-41(2)21-13-22-42(3)23-14-24-43(4)25-15-26-44(5)27-16-28-45(6)29-17-30-46(7)31-18-32-47(8)33-19-34-48(9)35-20-36-49(10)39-40-50-37-11-12-38-51(50)52/h11-12,21,23,25,27,29,31,33,35,37-39,52H,13-20,22,24,26,28,30,32,34,36,40H2,1-10H3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-39+

> <INCHI_KEY>
MQWDEJWAPBLVSY-SSRAZKMSSA-N

> <FORMULA>
C51H78O

> <MOLECULAR_WEIGHT>
707.184

> <EXACT_MASS>
706.605267132

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
93.72770503902439

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]phenol

> <ALOGPS_LOGP>
10.16

> <JCHEM_LOGP>
16.675961693666665

> <ALOGPS_LOGS>
-6.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.33350106421597

> <JCHEM_PKA_STRONGEST_BASIC>
-6.008584217695039

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
242.7025

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fece84a8dc8>
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PDB for #<Metabolite:0x00007fece84a8dc8>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      18.672  43.120   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.005  40.810   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338  36.190   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670  31.570   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  26.950   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  22.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  17.710   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338  39.270   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670  34.650   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  30.030   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  25.410   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  20.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.338  40.810   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004  38.500   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.670  36.190   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337  33.880   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003  31.570   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  29.260   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  26.950   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002  24.640   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  22.330   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  20.020   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  17.710   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.672  41.580   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.004  36.960   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.337  32.340   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.669  27.720   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.002  23.100   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.335  18.480   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   53  H   UNK     0      13.337  36.960   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      10.669  32.340   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.002  27.720   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.335  23.100   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.667  18.480   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.000  13.860   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.667   9.240   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.000   4.620   0.000  0.00  0.00           H+0
CONECT    1   41                                                            
CONECT    2   41                                                            
CONECT    3   42                                                            
CONECT    4   43                                                            
CONECT    5   44                                                            
CONECT    6   45                                                            
CONECT    7   46                                                            
CONECT    8   47                                                            
CONECT    9   48                                                            
CONECT   10   49                                                            
CONECT   11   12   37                                                       
CONECT   12   11   38                                                       
CONECT   13   21   22                                                       
CONECT   14   23   24                                                       
CONECT   15   25   26                                                       
CONECT   16   27   28                                                       
CONECT   17   29   30                                                       
CONECT   18   31   32                                                       
CONECT   19   33   34                                                       
CONECT   20   35   36                                                       
CONECT   21   13   41                                                       
CONECT   22   13   42                                                       
CONECT   23   14   42   53                                                  
CONECT   24   14   43                                                       
CONECT   25   15   43   54                                                  
CONECT   26   15   44                                                       
CONECT   27   16   44   55                                                  
CONECT   28   16   45                                                       
CONECT   29   17   45   56                                                  
CONECT   30   17   46                                                       
CONECT   31   18   46   57                                                  
CONECT   32   18   47                                                       
CONECT   33   19   47   58                                                  
CONECT   34   19   48                                                       
CONECT   35   20   48   59                                                  
CONECT   36   20   49                                                       
CONECT   37   11   50                                                       
CONECT   38   12   51                                                       
CONECT   39   40   49   60                                                  
CONECT   40   39   50                                                       
CONECT   41    1    2   21                                                  
CONECT   42    3   22   23                                                  
CONECT   43    4   24   25                                                  
CONECT   44    5   26   27                                                  
CONECT   45    6   28   29                                                  
CONECT   46    7   30   31                                                  
CONECT   47    8   32   33                                                  
CONECT   48    9   34   35                                                  
CONECT   49   10   36   39                                                  
CONECT   50   37   40   51                                                  
CONECT   51   38   50   52                                                  
CONECT   52   51                                                            
CONECT   53   23                                                            
CONECT   54   25                                                            
CONECT   55   27                                                            
CONECT   56   29                                                            
CONECT   57   31                                                            
CONECT   58   33                                                            
CONECT   59   35                                                            
CONECT   60   39                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  120    0
END

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3D PDB for #<Metabolite:0x00007fece84a8dc8>
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SMILES for #<Metabolite:0x00007fece84a8dc8>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=CC=CC=C1O)=C(\C)CCC=C(C)C
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INCHI for #<Metabolite:0x00007fece84a8dc8>
InChI=1S/C51H78O/c1-41(2)21-13-22-42(3)23-14-24-43(4)25-15-26-44(5)27-16-28-45(6)29-17-30-46(7)31-18-32-47(8)33-19-34-48(9)35-20-36-49(10)39-40-50-37-11-12-38-51(50)52/h11-12,21,23,25,27,29,31,33,35,37-39,52H,13-20,22,24,26,28,30,32,34,36,40H2,1-10H3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-39+
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SynonymsNot Available
Molecular FormulaC51H78O
Average Mass707.184
Monoisotopic Mass706.605267132
IUPAC Name2-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]phenol
Traditional Name2-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]phenol
CAS Registry NumberNot Available
SMILES
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=CC=CC=C1O)=C(\C)CCC=C(C)C
InChI Identifier
InChI=1S/C51H78O/c1-41(2)21-13-22-42(3)23-14-24-43(4)25-15-26-44(5)27-16-28-45(6)29-17-30-46(7)31-18-32-47(8)33-19-34-48(9)35-20-36-49(10)39-40-50-37-11-12-38-51(50)52/h11-12,21,23,25,27,29,31,33,35,37-39,52H,13-20,22,24,26,28,30,32,34,36,40H2,1-10H3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-39+
InChI KeyMQWDEJWAPBLVSY-SSRAZKMSSA-N