NP-MRD: Showing NP-Card for 2-amino-3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)cyclohexa-2,5-diene-1,4-dione (NP0298941)

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Record Information

Version

2.0

Created at

2022-09-10 10:30:01 UTC

Updated at

2022-09-10 10:30:02 UTC

NP-MRD ID

NP0298941

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-amino-3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)cyclohexa-2,5-diene-1,4-dione

Description

2-Amino-3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)cyclohexa-2,5-diene-1,4-dione belongs to the class of organic compounds known as polyprenylbenzoquinones. Polyprenylbenzoquinones are compounds containing a polyisoprene chain attached to a quinone at the second ring position. 2-amino-3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)cyclohexa-2,5-diene-1,4-dione is found in Ascaris lumbricoides. 2-Amino-3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)cyclohexa-2,5-diene-1,4-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171516422D          

 57 57  0  0  0  0            999 V2000
    1.4289    2.4750    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
    0.7145    1.2375    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
    2.1434    1.2375    0.0000 N   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
    2.1434   -0.4125    0.0000 O   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
    0.0000    0.0000    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605  -22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749  -21.0375    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 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 45  1  4  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
  9 55  1  0  0  0  0
  3 55  1  0  0  0  0
 55 56  2  0  0  0  0
  8 57  1  0  0  0  0
M  END

     RDKit          3D

138138  0  0  0  0  0  0  0  0999 V2000
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   15.2555   -2.2303    2.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7993   -1.3131    1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9149   -2.4048    1.6391 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6950   -0.4800    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9479   -0.5640   -0.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9018    0.5587   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5093    1.5220   -1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5878    0.6758   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8004    1.7368   -0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6703    1.2586   -1.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3956    1.5518   -1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4805    0.8665   -2.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8621    2.4984   -0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8559    1.9858    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5839    1.4938   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4246    2.0841   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3978    3.2886    0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1683    1.5853   -0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917    1.2138    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9433    0.7664   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842    1.4037   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984    2.5810    0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    1.0365   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    0.6837    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403   -0.4526    1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -1.6358    1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287   -2.5110    2.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811   -2.3249    0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9992   -2.3371   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528   -3.4453   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -1.1830    0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3694   -0.2829   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5470   -0.9333   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7763   -0.5704   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9509    0.5394    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9027   -1.2629   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7917   -2.0734   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4030   -1.2983    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6847   -1.0811    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1693   -0.2396    2.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7217   -1.6542    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5734   -0.6922   -0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3588    0.2491    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6676    0.1507    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4014    1.1573    1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3978   -4.1047    2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5014   -3.1454    2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9495   -2.4181    1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4235    2.5545   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1691    1.4493   -2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6188    1.3284   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4938    2.3377   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4755    2.4985   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9605    0.5311   -2.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0760    0.8165   -3.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2418   -0.1558   -2.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5991    1.4893   -2.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3593    3.3778   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6748    2.9604   -0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2529    1.2017    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6029    2.8395    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5397    3.3393    0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656    1.9164   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762    0.1890   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042    1.6215    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4716    0.6198    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -0.1982    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005   -3.5593    2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735   -2.2322    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894   -2.1998    3.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042   -2.7165    1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171516422D          

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M  END
> <DATABASE_ID>
NP0298941

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(N)C(=O)C(C)=C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C53H81NO3/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)51(55)50(54)53(57-12)52(49)56/h21,23,25,27,29,31,33,35,37H,13-20,22,24,26,28,30,32,34,36,38,54H2,1-12H3

> <INCHI_KEY>
GCQAFBRARRTBAO-UHFFFAOYSA-N

> <FORMULA>
C53H81NO3

> <MOLECULAR_WEIGHT>
780.235

> <EXACT_MASS>
779.621645472

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
101.79199048089299

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
9.51

> <JCHEM_LOGP>
14.746405715666663

> <ALOGPS_LOGS>
-6.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.556422091848315

> <JCHEM_PKA_STRONGEST_BASIC>
-4.980608212637495

> <JCHEM_POLAR_SURFACE_AREA>
69.39

> <JCHEM_REFRACTIVITY>
259.7089000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)cyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -14.670 -25.410   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -16.004 -26.180   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -17.338 -25.410   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -16.004 -27.720   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -17.338 -28.490   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -17.338 -30.030   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -18.672 -30.800   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -20.005 -30.030   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -18.672 -32.340   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -20.005 -33.110   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -20.005 -34.650   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -21.339 -35.420   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -22.673 -34.650   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -21.339 -36.960   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -22.673 -37.730   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -22.673 -39.270   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -24.006 -40.040   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -24.006 -41.580   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -25.340 -39.270   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   55                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   57                                                  
CONECT    9    8   10   55                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55    9    3   56                                                  
CONECT   56   55                                                            
CONECT   57    8                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₃H₈₁NO₃

Average Mass

780.2350 Da

Monoisotopic Mass

779.62165 Da

IUPAC Name

2-amino-3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)cyclohexa-2,5-diene-1,4-dione

Traditional Name

2-amino-3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)cyclohexa-2,5-diene-1,4-dione

CAS Registry Number

Not Available

SMILES

COC1=C(N)C(=O)C(C)=C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C1=O

InChI Identifier

InChI=1S/C53H81NO3/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)51(55)50(54)53(57-12)52(49)56/h21,23,25,27,29,31,33,35,37H,13-20,22,24,26,28,30,32,34,36,38,54H2,1-12H3

InChI Key

GCQAFBRARRTBAO-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ascaris lumbricoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenylbenzoquinones. Polyprenylbenzoquinones are compounds containing a polyisoprene chain attached to a quinone at the second ring position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Polyprenylbenzoquinones

Alternative Parents

Substituents

Polyterpenoid
Polyprenylbenzoquinone
P-benzoquinone
Quinone
Vinylogous amide
Vinylogous ester
Cyclic ketone
Ketone
Enamine
Organic oxide
Primary amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

an electron-transfer-related quinone (CPD-9967 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	9.51	ALOGPS
logP	14.75	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	19.56	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.39 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	259.71 m³·mol⁻¹	ChemAxon
Polarizability	101.79 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

71435236

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-amino-3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)cyclohexa-2,5-diene-1,4-dione (NP0298941)

MOL for NP0298941 (2-amino-3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)cyclohexa-2,5-diene-1,4-dione)

3D MOL for NP0298941 (2-amino-3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)cyclohexa-2,5-diene-1,4-dione)

3D SDF for NP0298941 (2-amino-3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)cyclohexa-2,5-diene-1,4-dione)

3D-SDF for NP0298941 (2-amino-3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)cyclohexa-2,5-diene-1,4-dione)

PDB for NP0298941 (2-amino-3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)cyclohexa-2,5-diene-1,4-dione)

3D PDB for NP0298941 (2-amino-3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)cyclohexa-2,5-diene-1,4-dione)

SMILES for NP0298941 (2-amino-3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)cyclohexa-2,5-diene-1,4-dione)

INCHI for NP0298941 (2-amino-3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)cyclohexa-2,5-diene-1,4-dione)

Structure for NP0298941 (2-amino-3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)cyclohexa-2,5-diene-1,4-dione)

3D Structure for NP0298941 (2-amino-3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)cyclohexa-2,5-diene-1,4-dione)