Showing metabocard for Eupenicinicol D (MMDBc0022192)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-05-15 12:19:45 UTC
Update Date2025-10-07 16:07:10 UTC
Metabolite IDMMDBc0022192
Metabolite Identification
Common NameEupenicinicol D
DescriptionEupenicinicol D is a member of the class of compounds known as phenolic metabolites. There is limited literature available on this metabolite, indicating that further research is needed to fully understand its properties and potential biological significance.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f8d90e17240>


  Mrv1652305152114192D          

 63 66  0  0  1  0            999 V2000
   -1.0384    5.8890    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
   -0.1712    4.1774    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
    3.0239    5.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135    5.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562    5.1137    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
    0.8347    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    6.3777    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
    0.3044    4.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0222    3.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721    6.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562    4.9705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7418    5.9479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6471    6.8664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5865    5.6025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9899    7.3552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1168    4.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    6.0912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1774    7.4984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3990    5.4592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5525    3.1335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5202    7.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471    4.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197    2.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    8.2737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530    5.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077    2.7880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    3.3213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    3.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259    5.7457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    5.3159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    6.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077    8.1304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    5.2787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650    7.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 21  3  1  1  0  0  0
 21  9  1  0  0  0  0
 22  4  1  1  0  0  0
 22 10  1  0  0  0  0
 23  5  1  1  0  0  0
 23 19  1  0  0  0  0
 24  6  1  6  0  0  0
 24 20  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 27 21  1  6  0  0  0
 28 14  1  0  0  0  0
 28 22  1  6  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 23  1  0  0  0  0
 33 25  1  0  0  0  0
 34 24  1  0  0  0  0
 34 26  1  0  0  0  0
 35 25  1  0  0  0  0
 35 29  1  0  0  0  0
 36 26  1  0  0  0  0
 36 30  1  0  0  0  0
 37  7  1  6  0  0  0
 37 27  1  0  0  0  0
 37 31  1  1  0  0  0
 37 33  1  0  0  0  0
 38  8  1  1  0  0  0
 38 28  1  0  0  0  0
 38 32  1  6  0  0  0
 38 34  1  0  0  0  0
 39 17  1  0  0  0  0
 39 18  1  0  0  0  0
 29 40  1  6  0  0  0
 30 41  1  1  0  0  0
 42 31  2  0  0  0  0
 43 32  2  0  0  0  0
 35 44  1  6  0  0  0
 36 45  1  1  0  0  0
 46 15  1  0  0  0  0
 47 16  1  0  0  0  0
 48 17  1  0  0  0  0
 49 18  1  0  0  0  0
 21 50  1  1  0  0  0
 22 51  1  6  0  0  0
 23 52  1  6  0  0  0
 24 53  1  1  0  0  0
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 26 55  1  1  0  0  0
 27 56  1  6  0  0  0
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 29 58  1  1  0  0  0
 30 59  1  6  0  0  0
 33 60  1  1  0  0  0
 34 61  1  6  0  0  0
 35 62  1  1  0  0  0
 36 63  1  6  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f8d90e17240>

Download
3D SDF for #<Metabolite:0x00007f8d90e17240>

  Mrv1652305152114192D          

 63 66  0  0  1  0            999 V2000
   -1.0384    5.8890    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
   -0.1712    4.1774    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
    3.0239    5.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135    5.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562    5.1137    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
    0.8347    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    6.3777    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
    0.3044    4.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0222    3.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721    6.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562    4.9705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7418    5.9479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6471    6.8664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5865    5.6025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9899    7.3552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1168    4.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    6.0912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1774    7.4984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3990    5.4592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5525    3.1335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5202    7.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471    4.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197    2.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    8.2737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530    5.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077    2.7880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    3.3213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    3.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259    5.7457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    5.3159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596    6.7232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    6.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077    8.1304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    5.2787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650    7.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 21  3  1  1  0  0  0
 21  9  1  0  0  0  0
 22  4  1  1  0  0  0
 22 10  1  0  0  0  0
 23  5  1  1  0  0  0
 23 19  1  0  0  0  0
 24  6  1  6  0  0  0
 24 20  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 27 21  1  6  0  0  0
 28 14  1  0  0  0  0
 28 22  1  6  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 23  1  0  0  0  0
 33 25  1  0  0  0  0
 34 24  1  0  0  0  0
 34 26  1  0  0  0  0
 35 25  1  0  0  0  0
 35 29  1  0  0  0  0
 36 26  1  0  0  0  0
 36 30  1  0  0  0  0
 37  7  1  6  0  0  0
 37 27  1  0  0  0  0
 37 31  1  1  0  0  0
 37 33  1  0  0  0  0
 38  8  1  1  0  0  0
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 38 34  1  0  0  0  0
 39 17  1  0  0  0  0
 39 18  1  0  0  0  0
 29 40  1  6  0  0  0
 30 41  1  1  0  0  0
 42 31  2  0  0  0  0
 43 32  2  0  0  0  0
 35 44  1  6  0  0  0
 36 45  1  1  0  0  0
 46 15  1  0  0  0  0
 47 16  1  0  0  0  0
 48 17  1  0  0  0  0
 49 18  1  0  0  0  0
 21 50  1  1  0  0  0
 22 51  1  6  0  0  0
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 24 53  1  1  0  0  0
 25 54  1  6  0  0  0
 26 55  1  1  0  0  0
 27 56  1  6  0  0  0
 28 57  1  1  0  0  0
 29 58  1  1  0  0  0
 30 59  1  6  0  0  0
 33 60  1  1  0  0  0
 34 61  1  6  0  0  0
 35 62  1  1  0  0  0
 36 63  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0022192

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(NC([H])=C([H])C(=O)[C@@]1(C)[C@]([H])(C=C[C@@]2([H])[C@]([H])(O)[C@]([H])(O)C[C@@]([H])(C)[C@]12[H])[C@]([H])(C)CC)=C([H])C(=O)[C@@]1(C)[C@]([H])(C=C[C@@]2([H])[C@]([H])(O)[C@]([H])(O)C[C@@]([H])(C)[C@]12[H])[C@]([H])(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C38H59NO6/c1-9-21(3)27-13-11-25-33(23(5)19-29(40)35(25)44)37(27,7)31(42)15-17-39-18-16-32(43)38(8)28(22(4)10-2)14-12-26-34(38)24(6)20-30(41)36(26)45/h11-18,21-30,33-36,39-41,44-45H,9-10,19-20H2,1-8H3/b17-15-,18-16-/t21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,33+,34+,35+,36+,37-,38-/m1/s1

> <INCHI_KEY>
PDJRBVYBPPZSKF-PWQNNWMXSA-N

> <FORMULA>
C38H59NO6

> <MOLECULAR_WEIGHT>
625.891

> <EXACT_MASS>
625.434238624

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
70.73760822037724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-1-[(1S,2S,4aR,5S,6R,8R,8aS)-2-[(2R)-butan-2-yl]-5,6-dihydroxy-1,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-{[(1Z)-3-[(1S,2S,4aR,5S,6R,8R,8aS)-2-[(2R)-butan-2-yl]-5,6-dihydroxy-1,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxoprop-1-en-1-yl]amino}prop-2-en-1-one

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
5.675139521666669

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.988354781640773

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.413861308543321

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1566870838614243

> <JCHEM_POLAR_SURFACE_AREA>
127.09

> <JCHEM_REFRACTIVITY>
182.04840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-1-[(1S,2S,4aR,5S,6R,8R,8aS)-2-[(2R)-butan-2-yl]-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-{[(1Z)-3-[(1S,2S,4aR,5S,6R,8R,8aS)-2-[(2R)-butan-2-yl]-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxoprop-1-en-1-yl]amino}prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f8d90e17240>
Download
PDB for #<Metabolite:0x00007f8d90e17240>
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      -1.938  10.993   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.319   7.798   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.645   9.656   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.945   9.421   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.991   3.490   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.412   9.546   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.558  13.085   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.568  11.905   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.568   8.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.538   4.937   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.041   7.029   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.548   6.117   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.108  12.283   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.105   9.278   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.118  11.103   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.075  12.817   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.095  10.458   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.581  13.730   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.085   8.743   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.011   3.490   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.601  11.370   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.065  13.997   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.611  10.191   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       1.031   5.849   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0       6.571  14.909   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.075   7.564   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.903   4.559   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.538  15.444   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   46  H   UNK     0       1.219   9.872   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.054   5.204   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.256   6.200   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.558   7.296   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.422  10.725   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.128   9.923   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.335   3.080   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.591  12.550   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.668   0.770   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.085  11.638   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.054  15.177   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.334   9.854   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.001   0.770   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.548  14.264   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6   24                                                            
CONECT    7   37                                                            
CONECT    8   38                                                            
CONECT    9    1   21                                                       
CONECT   10    2   22                                                       
CONECT   11   13   25                                                       
CONECT   12   14   26                                                       
CONECT   13   11   27                                                       
CONECT   14   12   28                                                       
CONECT   15   17   31   46                                                  
CONECT   16   18   32   47                                                  
CONECT   17   15   39   48                                                  
CONECT   18   16   39   49                                                  
CONECT   19   23   29                                                       
CONECT   20   24   30                                                       
CONECT   21    3    9   27   50                                             
CONECT   22    4   10   28   51                                             
CONECT   23    5   19   33   52                                             
CONECT   24    6   20   34   53                                             
CONECT   25   11   33   35   54                                             
CONECT   26   12   34   36   55                                             
CONECT   27   13   21   37   56                                             
CONECT   28   14   22   38   57                                             
CONECT   29   19   35   40   58                                             
CONECT   30   20   36   41   59                                             
CONECT   31   15   37   42                                                  
CONECT   32   16   38   43                                                  
CONECT   33   23   25   37   60                                             
CONECT   34   24   26   38   61                                             
CONECT   35   25   29   44   62                                             
CONECT   36   26   30   45   63                                             
CONECT   37    7   27   31   33                                             
CONECT   38    8   28   32   34                                             
CONECT   39   17   18                                                       
CONECT   40   29                                                            
CONECT   41   30                                                            
CONECT   42   31                                                            
CONECT   43   32                                                            
CONECT   44   35                                                            
CONECT   45   36                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   21                                                            
CONECT   51   22                                                            
CONECT   52   23                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   26                                                            
CONECT   56   27                                                            
CONECT   57   28                                                            
CONECT   58   29                                                            
CONECT   59   30                                                            
CONECT   60   33                                                            
CONECT   61   34                                                            
CONECT   62   35                                                            
CONECT   63   36                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  132    0
END

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3D PDB for #<Metabolite:0x00007f8d90e17240>
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SMILES for #<Metabolite:0x00007f8d90e17240>
[H]C(NC([H])=C([H])C(=O)[C@@]1(C)[C@]([H])(C=C[C@@]2([H])[C@]([H])(O)[C@]([H])(O)C[C@@]([H])(C)[C@]12[H])[C@]([H])(C)CC)=C([H])C(=O)[C@@]1(C)[C@]([H])(C=C[C@@]2([H])[C@]([H])(O)[C@]([H])(O)C[C@@]([H])(C)[C@]12[H])[C@]([H])(C)CC
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INCHI for #<Metabolite:0x00007f8d90e17240>
InChI=1S/C38H59NO6/c1-9-21(3)27-13-11-25-33(23(5)19-29(40)35(25)44)37(27,7)31(42)15-17-39-18-16-32(43)38(8)28(22(4)10-2)14-12-26-34(38)24(6)20-30(41)36(26)45/h11-18,21-30,33-36,39-41,44-45H,9-10,19-20H2,1-8H3/b17-15-,18-16-/t21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,33+,34+,35+,36+,37-,38-/m1/s1
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SynonymsNot Available
Molecular FormulaC38H59NO6
Average Mass625.891
Monoisotopic Mass625.434238624
IUPAC Name(2Z)-1-[(1S,2S,4aR,5S,6R,8R,8aS)-2-[(2R)-butan-2-yl]-5,6-dihydroxy-1,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-{[(1Z)-3-[(1S,2S,4aR,5S,6R,8R,8aS)-2-[(2R)-butan-2-yl]-5,6-dihydroxy-1,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxoprop-1-en-1-yl]amino}prop-2-en-1-one
Traditional Name(2Z)-1-[(1S,2S,4aR,5S,6R,8R,8aS)-2-[(2R)-butan-2-yl]-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-{[(1Z)-3-[(1S,2S,4aR,5S,6R,8R,8aS)-2-[(2R)-butan-2-yl]-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxoprop-1-en-1-yl]amino}prop-2-en-1-one
CAS Registry NumberNot Available
SMILES
[H]C(NC([H])=C([H])C(=O)[C@@]1(C)[C@]([H])(C=C[C@@]2([H])[C@]([H])(O)[C@]([H])(O)C[C@@]([H])(C)[C@]12[H])[C@]([H])(C)CC)=C([H])C(=O)[C@@]1(C)[C@]([H])(C=C[C@@]2([H])[C@]([H])(O)[C@]([H])(O)C[C@@]([H])(C)[C@]12[H])[C@]([H])(C)CC
InChI Identifier
InChI=1S/C38H59NO6/c1-9-21(3)27-13-11-25-33(23(5)19-29(40)35(25)44)37(27,7)31(42)15-17-39-18-16-32(43)38(8)28(22(4)10-2)14-12-26-34(38)24(6)20-30(41)36(26)45/h11-18,21-30,33-36,39-41,44-45H,9-10,19-20H2,1-8H3/b17-15-,18-16-/t21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,33+,34+,35+,36+,37-,38-/m1/s1
InChI KeyPDJRBVYBPPZSKF-PWQNNWMXSA-N