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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:45 UTC

Update Date

2022-03-07 02:52:07 UTC

HMDB ID

HMDB0029335

Secondary Accession Numbers

HMDB29335

Metabolite Identification

Common Name

Mucronine D

Description

Mucronine D, also known as daechuine S9, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Mucronine D is a very strong basic compound (based on its pKa). Outside of the human body, mucronine D has been detected, but not quantified in, fruits. This could make mucronine D a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 06291317142D          

 48 51  0  0  0  0            999 V2000
    0.4026    5.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171    2.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733    2.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847    4.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9817   -1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137   -2.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3166    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    5.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -2.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542   -3.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057   -2.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374    0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9305    1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1142    3.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    0.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801    3.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993    0.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -1.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622    1.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652    2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777    4.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424   -1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    2.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255   -0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118    4.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685    2.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855   -0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049    4.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598    3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390    4.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373    0.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529    3.5220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -1.5932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589    1.6561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -0.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    5.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120    3.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090    2.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5824    2.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107    1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 15 14  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 20  1  0  0  0  0
 24  4  1  0  0  0  0
 24  8  1  0  0  0  0
 25 12  2  0  0  0  0
 25 13  1  0  0  0  0
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 26 22  2  0  0  0  0
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 27 22  1  0  0  0  0
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 29 21  1  0  0  0  0
 30 15  2  0  0  0  0
 30 26  1  0  0  0  0
 31 17  1  0  0  0  0
 32 24  1  0  0  0  0
 33 31  1  0  0  0  0
 34 29  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 28  1  0  0  0  0
 38 18  1  0  0  0  0
 38 35  2  0  0  0  0
 39 28  1  0  0  0  0
 39 34  2  0  0  0  0
 40 32  1  0  0  0  0
 40 36  2  0  0  0  0
 41  5  1  0  0  0  0
 41  6  1  0  0  0  0
 41 29  1  0  0  0  0
 42 19  1  0  0  0  0
 42 33  1  0  0  0  0
 42 37  1  0  0  0  0
 43 34  1  0  0  0  0
 44 35  1  0  0  0  0
 45 36  1  0  0  0  0
 46 37  2  0  0  0  0
 47  7  1  0  0  0  0
 47 30  1  0  0  0  0
 31 48  1  0  0  0  0
 48 27  1  0  0  0  0
M  END

HMDB0029335
     RDKit          3D
Mucronine D
 99102  0  0  0  0  0  0  0  0999 V2000
   -4.3205   -3.5048   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9560   -2.8050   -1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6972   -1.5469   -1.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1860   -1.0437   -3.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109   -0.4089   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594   -0.0694   -0.8624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990   -0.0889   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -1.2510    0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439    1.0299   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403    2.3526   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467    3.0006   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402    1.8488   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3804   -0.3945   -1.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3500   -2.2169   -2.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829   -0.1709   -1.5052 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7448   -0.4756   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119   -1.2380    0.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -0.0074    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9409    0.5616   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352    1.0954    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1073    0.3188    1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1037    0.8560    1.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0232    2.1318    2.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9488    2.9198    2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 95  1  0
 43 96  1  0
 44 97  1  0
 45 98  1  0
 48 99  1  0
M  END


  Mrv0541 06291317142D          

 48 51  0  0  0  0            999 V2000
    0.4026    5.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171    2.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733    2.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847    4.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9817   -1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137   -2.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3166    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    5.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -2.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542   -3.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057   -2.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374    0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9305    1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1142    3.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    0.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801    3.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993    0.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -1.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622    1.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652    2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777    4.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424   -1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    2.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255   -0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118    4.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685    2.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855   -0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049    4.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598    3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390    4.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373    0.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529    3.5220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -1.5932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589    1.6561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -0.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    5.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120    3.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090    2.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5824    2.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107    1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 15 14  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 20  1  0  0  0  0
 24  4  1  0  0  0  0
 24  8  1  0  0  0  0
 25 12  2  0  0  0  0
 25 13  1  0  0  0  0
 25 21  1  0  0  0  0
 26 16  1  0  0  0  0
 26 22  2  0  0  0  0
 27 14  2  0  0  0  0
 27 22  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 15  2  0  0  0  0
 30 26  1  0  0  0  0
 31 17  1  0  0  0  0
 32 24  1  0  0  0  0
 33 31  1  0  0  0  0
 34 29  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 28  1  0  0  0  0
 38 18  1  0  0  0  0
 38 35  2  0  0  0  0
 39 28  1  0  0  0  0
 39 34  2  0  0  0  0
 40 32  1  0  0  0  0
 40 36  2  0  0  0  0
 41  5  1  0  0  0  0
 41  6  1  0  0  0  0
 41 29  1  0  0  0  0
 42 19  1  0  0  0  0
 42 33  1  0  0  0  0
 42 37  1  0  0  0  0
 43 34  1  0  0  0  0
 44 35  1  0  0  0  0
 45 36  1  0  0  0  0
 46 37  2  0  0  0  0
 47  7  1  0  0  0  0
 47 30  1  0  0  0  0
 31 48  1  0  0  0  0
 48 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029335

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C1\N=C(O)\C2C(CCN2C(=O)C(CC(C)C)\N=C(/O)C(CC2=CC=CC=C2)N(C)C)OC2=CC=C(OC)C(=C2)\C=C\N=C1\O

> <INCHI_IDENTIFIER>
InChI=1S/C37H51N5O6/c1-8-24(4)32-35(44)38-18-16-26-22-27(14-15-30(26)47-7)48-31-17-19-42(33(31)36(45)40-32)37(46)28(20-23(2)3)39-34(43)29(41(5)6)21-25-12-10-9-11-13-25/h9-16,18,22-24,28-29,31-33H,8,17,19-21H2,1-7H3,(H,38,44)(H,39,43)(H,40,45)/b18-16+

> <INCHI_KEY>
YTPWZBXRZAQHQB-FBMGVBCBSA-N

> <FORMULA>
C37H51N5O6

> <MOLECULAR_WEIGHT>
661.8307

> <EXACT_MASS>
661.383934389

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
71.52146201600894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z)-N-{1-[(8Z,11E,13E)-10-(butan-2-yl)-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-4-methyl-1-oxopentan-2-yl}-2-(dimethylamino)-3-phenylpropimidic acid

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.49146988951614

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
5.403342929739488

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.585107801979338

> <JCHEM_PKA_STRONGEST_BASIC>
8.257397318240498

> <JCHEM_POLAR_SURFACE_AREA>
139.78

> <JCHEM_REFRACTIVITY>
185.76480000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-N-{1-[(8Z,11E,13E)-8,11-dihydroxy-16-methoxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-4-methyl-1-oxopentan-2-yl}-2-(dimethylamino)-3-phenylpropimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029335
     RDKit          3D
Mucronine D
 99102  0  0  0  0  0  0  0  0999 V2000
   -4.3205   -3.5048   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9560   -2.8050   -1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6972   -1.5469   -1.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1860   -1.0437   -3.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109   -0.4089   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594   -0.0694   -0.8624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990   -0.0889   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -1.2510    0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439    1.0299   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403    2.3526   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467    3.0006   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402    1.8488   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116    0.7127   -0.9064 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804   -0.3945   -1.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134   -1.2652   -1.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008   -0.6633   -2.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -2.0691   -2.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943   -2.4644   -3.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045   -3.9439   -3.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500   -2.2169   -2.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829   -0.1709   -1.5052 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7448   -0.4756   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119   -1.2380    0.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -0.0074    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9409    0.5616   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352    1.0954    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1073    0.3188    1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1037    0.8560    1.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0232    2.1318    2.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9488    2.9198    2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9763    2.3953    1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982   -0.9678    1.6120 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796   -2.1783    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4484   -0.5480    2.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460    3.1585    0.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3658    2.9372    0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381    3.1016    2.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2905    2.9200    3.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4824    2.5631    2.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5496    2.3836    3.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3944    2.5547    4.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6446    2.3880    1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5766    2.5875    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9949    1.8257    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2175    0.7082    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5270   -0.5043    0.2480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -0.6936    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131   -1.1476    1.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3545   -4.6172   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680   -3.3522    0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3285   -3.1984   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942   -3.5122   -2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -2.6481   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7567   -1.7878   -2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231   -0.0196   -3.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722   -1.6870   -3.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0032   -1.0589   -4.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0412    0.4462   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250   -1.1254    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635    1.1415    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803    2.3948   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121    3.5004   -1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    3.7169    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851    1.8509    0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911    1.9890   -1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7263   -0.0313   -3.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091   -2.7172   -1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972   -2.3295   -3.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335   -1.9304   -4.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861   -4.4974   -2.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409   -4.2359   -3.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502   -4.1823   -4.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829   -2.5129   -1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803   -2.8017   -3.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516   -1.1560   -2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718   -1.6798    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620    0.9135    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073   -0.2792   -0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    1.3234   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2416   -0.7155    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9512    0.2182    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8169    2.5430    2.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9190    3.9414    2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1266    2.9980    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914   -2.5792    2.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973   -2.9737    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4595   -2.1318    0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    0.4990    3.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983   -0.6228    3.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -1.1423    3.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089    3.3947    2.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952    3.0503    4.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599    3.5705    5.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3961    2.3571    5.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6785    1.7719    5.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546    2.5760   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8390    2.3606    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9990    0.8134   -0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845   -0.5291    1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 24 32  1  0
 32 33  1  0
 32 34  1  0
 10 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47  5  1  0
 13  9  1  0
 31 26  1  0
 43 36  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  8 59  1  0
  9 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 20 75  1  0
 23 76  1  0
 24 77  1  0
 25 78  1  0
 25 79  1  0
 27 80  1  0
 28 81  1  0
 29 82  1  0
 30 83  1  0
 31 84  1  0
 33 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 34 90  1  0
 37 91  1  0
 38 92  1  0
 41 93  1  0
 41 94  1  0
 41 95  1  0
 43 96  1  0
 44 97  1  0
 45 98  1  0
 48 99  1  0
M  END

HEADER    PROTEIN                                 29-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-13         0                                  
HETATM    1  C   UNK     0       0.752  11.056   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.085   5.174   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.617   4.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.905   7.980   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.699  -2.663   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.706  -4.436   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.791   3.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.122  10.353   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.796  -6.518   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.819  -5.367   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.288  -6.208   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.334  -3.906   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.197  -4.746   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.910   1.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.204   2.226   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.680   6.005   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.583   1.859   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.310   6.707   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.052   1.689   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.623   2.562   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.341  -2.134   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.463   3.631   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.108   4.023   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.198   8.815   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.826  -3.595   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.757   4.466   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.539   2.093   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.115   2.251   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.168  -1.823   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.127   3.764   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.893   3.368   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.569   8.113   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.555   4.129   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.653  -0.362   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.862   8.948   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.352   5.739   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.092   3.402   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       6.233   8.245   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      -0.630   0.789   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0       3.645   6.574   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      -2.191  -2.974   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0       1.417   3.091   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0      -3.161  -0.051   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.786  10.486   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.956   6.389   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.577   4.864   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      10.420   4.599   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.060   2.035   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   23                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   41                                                            
CONECT    6   41                                                            
CONECT    7   47                                                            
CONECT    8    1   24                                                       
CONECT    9   10   11                                                       
CONECT   10    9   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   25                                                       
CONECT   13   11   25                                                       
CONECT   14   15   27                                                       
CONECT   15   14   30                                                       
CONECT   16   18   26                                                       
CONECT   17   19   31                                                       
CONECT   18   16   38                                                       
CONECT   19   17   42                                                       
CONECT   20   23   28                                                       
CONECT   21   25   29                                                       
CONECT   22   26   27                                                       
CONECT   23    2    3   20                                                  
CONECT   24    4    8   32                                                  
CONECT   25   12   13   21                                                  
CONECT   26   16   22   30                                                  
CONECT   27   14   22   48                                                  
CONECT   28   20   37   39                                                  
CONECT   29   21   34   41                                                  
CONECT   30   15   26   47                                                  
CONECT   31   17   33   48                                                  
CONECT   32   24   35   40                                                  
CONECT   33   31   36   42                                                  
CONECT   34   29   39   43                                                  
CONECT   35   32   38   44                                                  
CONECT   36   33   40   45                                                  
CONECT   37   28   42   46                                                  
CONECT   38   18   35                                                       
CONECT   39   28   34                                                       
CONECT   40   32   36                                                       
CONECT   41    5    6   29                                                  
CONECT   42   19   33   37                                                  
CONECT   43   34                                                            
CONECT   44   35                                                            
CONECT   45   36                                                            
CONECT   46   37                                                            
CONECT   47    7   30                                                       
CONECT   48   31   27                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

COMPND    HMDB0029335
HETATM    1  C1  UNL     1      -4.320  -3.505  -0.364  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.956  -2.805  -1.638  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.697  -1.547  -1.936  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.186  -1.044  -3.306  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.511  -0.409  -0.934  1.00  0.00           C  
HETATM    6  N1  UNL     1      -3.159  -0.069  -0.862  1.00  0.00           N  
HETATM    7  C6  UNL     1      -2.099  -0.089  -0.298  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.543  -1.251   0.374  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.144   1.030  -0.165  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.440   2.353  -0.693  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.047   3.001  -0.800  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.940   1.849  -0.554  1.00  0.00           C  
HETATM   13  N2  UNL     1       0.112   0.713  -0.906  1.00  0.00           N  
HETATM   14  C11 UNL     1       0.380  -0.394  -1.710  1.00  0.00           C  
HETATM   15  O2  UNL     1      -0.513  -1.265  -1.969  1.00  0.00           O  
HETATM   16  C12 UNL     1       1.701  -0.663  -2.333  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.833  -2.069  -2.761  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.094  -2.464  -3.435  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.004  -3.944  -3.782  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.350  -2.217  -2.674  1.00  0.00           C  
HETATM   21  N3  UNL     1       2.783  -0.171  -1.505  1.00  0.00           N  
HETATM   22  C17 UNL     1       2.745  -0.476  -0.256  1.00  0.00           C  
HETATM   23  O3  UNL     1       1.712  -1.238   0.225  1.00  0.00           O  
HETATM   24  C18 UNL     1       3.793  -0.007   0.666  1.00  0.00           C  
HETATM   25  C19 UNL     1       4.941   0.562  -0.108  1.00  0.00           C  
HETATM   26  C20 UNL     1       6.035   1.095   0.742  1.00  0.00           C  
HETATM   27  C21 UNL     1       7.107   0.319   1.078  1.00  0.00           C  
HETATM   28  C22 UNL     1       8.104   0.856   1.885  1.00  0.00           C  
HETATM   29  C23 UNL     1       8.023   2.132   2.337  1.00  0.00           C  
HETATM   30  C24 UNL     1       6.949   2.920   2.003  1.00  0.00           C  
HETATM   31  C25 UNL     1       5.976   2.395   1.217  1.00  0.00           C  
HETATM   32  N4  UNL     1       4.198  -0.968   1.612  1.00  0.00           N  
HETATM   33  C26 UNL     1       4.780  -2.178   1.199  1.00  0.00           C  
HETATM   34  C27 UNL     1       4.448  -0.548   2.944  1.00  0.00           C  
HETATM   35  O4  UNL     1      -2.146   3.158   0.237  1.00  0.00           O  
HETATM   36  C28 UNL     1      -3.366   2.937   0.876  1.00  0.00           C  
HETATM   37  C29 UNL     1      -3.238   3.102   2.268  1.00  0.00           C  
HETATM   38  C30 UNL     1      -4.290   2.920   3.123  1.00  0.00           C  
HETATM   39  C31 UNL     1      -5.482   2.563   2.546  1.00  0.00           C  
HETATM   40  O5  UNL     1      -6.550   2.384   3.447  1.00  0.00           O  
HETATM   41  C32 UNL     1      -6.394   2.555   4.814  1.00  0.00           C  
HETATM   42  C33 UNL     1      -5.645   2.388   1.151  1.00  0.00           C  
HETATM   43  C34 UNL     1      -4.577   2.587   0.312  1.00  0.00           C  
HETATM   44  C35 UNL     1      -6.995   1.826   0.872  1.00  0.00           C  
HETATM   45  C36 UNL     1      -7.217   0.708   0.128  1.00  0.00           C  
HETATM   46  N5  UNL     1      -6.527  -0.504   0.248  1.00  0.00           N  
HETATM   47  C37 UNL     1      -5.250  -0.694   0.294  1.00  0.00           C  
HETATM   48  O6  UNL     1      -4.613  -1.148   1.466  1.00  0.00           O  
HETATM   49  H1  UNL     1      -4.355  -4.617  -0.613  1.00  0.00           H  
HETATM   50  H2  UNL     1      -3.568  -3.352   0.439  1.00  0.00           H  
HETATM   51  H3  UNL     1      -5.328  -3.198  -0.053  1.00  0.00           H  
HETATM   52  H4  UNL     1      -4.094  -3.512  -2.501  1.00  0.00           H  
HETATM   53  H5  UNL     1      -2.845  -2.648  -1.603  1.00  0.00           H  
HETATM   54  H6  UNL     1      -5.757  -1.788  -2.089  1.00  0.00           H  
HETATM   55  H7  UNL     1      -3.823  -0.020  -3.235  1.00  0.00           H  
HETATM   56  H8  UNL     1      -3.372  -1.687  -3.683  1.00  0.00           H  
HETATM   57  H9  UNL     1      -5.003  -1.059  -4.052  1.00  0.00           H  
HETATM   58  H10 UNL     1      -5.041   0.446  -1.499  1.00  0.00           H  
HETATM   59  H11 UNL     1      -1.425  -1.125   1.386  1.00  0.00           H  
HETATM   60  H12 UNL     1      -0.864   1.141   0.929  1.00  0.00           H  
HETATM   61  H13 UNL     1      -1.880   2.395  -1.703  1.00  0.00           H  
HETATM   62  H14 UNL     1       0.112   3.500  -1.751  1.00  0.00           H  
HETATM   63  H15 UNL     1       0.113   3.717   0.026  1.00  0.00           H  
HETATM   64  H16 UNL     1       1.285   1.851   0.482  1.00  0.00           H  
HETATM   65  H17 UNL     1       1.791   1.989  -1.247  1.00  0.00           H  
HETATM   66  H18 UNL     1       1.726  -0.031  -3.267  1.00  0.00           H  
HETATM   67  H19 UNL     1       1.609  -2.717  -1.860  1.00  0.00           H  
HETATM   68  H20 UNL     1       0.997  -2.329  -3.481  1.00  0.00           H  
HETATM   69  H21 UNL     1       3.134  -1.930  -4.420  1.00  0.00           H  
HETATM   70  H22 UNL     1       3.486  -4.497  -2.946  1.00  0.00           H  
HETATM   71  H23 UNL     1       1.941  -4.236  -3.896  1.00  0.00           H  
HETATM   72  H24 UNL     1       3.550  -4.182  -4.720  1.00  0.00           H  
HETATM   73  H25 UNL     1       4.283  -2.513  -1.619  1.00  0.00           H  
HETATM   74  H26 UNL     1       5.180  -2.802  -3.142  1.00  0.00           H  
HETATM   75  H27 UNL     1       4.652  -1.156  -2.762  1.00  0.00           H  
HETATM   76  H28 UNL     1       1.772  -1.680   1.132  1.00  0.00           H  
HETATM   77  H29 UNL     1       3.362   0.914   1.232  1.00  0.00           H  
HETATM   78  H30 UNL     1       5.407  -0.279  -0.697  1.00  0.00           H  
HETATM   79  H31 UNL     1       4.580   1.323  -0.835  1.00  0.00           H  
HETATM   80  H32 UNL     1       7.242  -0.716   0.744  1.00  0.00           H  
HETATM   81  H33 UNL     1       8.951   0.218   2.142  1.00  0.00           H  
HETATM   82  H34 UNL     1       8.817   2.543   2.972  1.00  0.00           H  
HETATM   83  H35 UNL     1       6.919   3.941   2.386  1.00  0.00           H  
HETATM   84  H36 UNL     1       5.127   2.998   0.945  1.00  0.00           H  
HETATM   85  H37 UNL     1       5.391  -2.579   2.065  1.00  0.00           H  
HETATM   86  H38 UNL     1       3.997  -2.974   1.048  1.00  0.00           H  
HETATM   87  H39 UNL     1       5.459  -2.132   0.351  1.00  0.00           H  
HETATM   88  H40 UNL     1       4.058   0.499   3.051  1.00  0.00           H  
HETATM   89  H41 UNL     1       5.498  -0.623   3.285  1.00  0.00           H  
HETATM   90  H42 UNL     1       3.830  -1.142   3.674  1.00  0.00           H  
HETATM   91  H43 UNL     1      -2.309   3.395   2.770  1.00  0.00           H  
HETATM   92  H44 UNL     1      -4.195   3.050   4.202  1.00  0.00           H  
HETATM   93  H45 UNL     1      -6.060   3.571   5.100  1.00  0.00           H  
HETATM   94  H46 UNL     1      -7.396   2.357   5.289  1.00  0.00           H  
HETATM   95  H47 UNL     1      -5.679   1.772   5.188  1.00  0.00           H  
HETATM   96  H48 UNL     1      -4.655   2.576  -0.831  1.00  0.00           H  
HETATM   97  H49 UNL     1      -7.839   2.361   1.346  1.00  0.00           H  
HETATM   98  H50 UNL     1      -7.999   0.813  -0.592  1.00  0.00           H  
HETATM   99  H51 UNL     1      -3.884  -0.529   1.835  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4    5   54
CONECT    4   55   56   57
CONECT    5    6   47   58
CONECT    6    7    7
CONECT    7    8    9
CONECT    8   59
CONECT    9   10   13   60
CONECT   10   11   35   61
CONECT   11   12   62   63
CONECT   12   13   64   65
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   21   66
CONECT   17   18   67   68
CONECT   18   19   20   69
CONECT   19   70   71   72
CONECT   20   73   74   75
CONECT   21   22   22
CONECT   22   23   24
CONECT   23   76
CONECT   24   25   32   77
CONECT   25   26   78   79
CONECT   26   27   27   31
CONECT   27   28   80
CONECT   28   29   29   81
CONECT   29   30   82
CONECT   30   31   31   83
CONECT   31   84
CONECT   32   33   34
CONECT   33   85   86   87
CONECT   34   88   89   90
CONECT   35   36
CONECT   36   37   37   43
CONECT   37   38   91
CONECT   38   39   39   92
CONECT   39   40   42
CONECT   40   41
CONECT   41   93   94   95
CONECT   42   43   43   44
CONECT   43   96
CONECT   44   45   45   97
CONECT   45   46   98
CONECT   46   47   47
CONECT   47   48
CONECT   48   99
END

HMDB0029335
     RDKit          3D
Mucronine D
 99102  0  0  0  0  0  0  0  0999 V2000
   -4.3205   -3.5048   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9560   -2.8050   -1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6972   -1.5469   -1.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1860   -1.0437   -3.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109   -0.4089   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594   -0.0694   -0.8624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990   -0.0889   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -1.2510    0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439    1.0299   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403    2.3526   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467    3.0006   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402    1.8488   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116    0.7127   -0.9064 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804   -0.3945   -1.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134   -1.2652   -1.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008   -0.6633   -2.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -2.0691   -2.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943   -2.4644   -3.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045   -3.9439   -3.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500   -2.2169   -2.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829   -0.1709   -1.5052 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7448   -0.4756   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119   -1.2380    0.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -0.0074    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9409    0.5616   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352    1.0954    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1073    0.3188    1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1037    0.8560    1.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0232    2.1318    2.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9488    2.9198    2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9763    2.3953    1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982   -0.9678    1.6120 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796   -2.1783    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4484   -0.5480    2.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460    3.1585    0.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3658    2.9372    0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381    3.1016    2.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2905    2.9200    3.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4824    2.5631    2.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5496    2.3836    3.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3944    2.5547    4.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6446    2.3880    1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5766    2.5875    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9949    1.8257    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2175    0.7082    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5270   -0.5043    0.2480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -0.6936    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131   -1.1476    1.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3545   -4.6172   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680   -3.3522    0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3285   -3.1984   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942   -3.5122   -2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -2.6481   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7567   -1.7878   -2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231   -0.0196   -3.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722   -1.6870   -3.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0032   -1.0589   -4.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0412    0.4462   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250   -1.1254    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635    1.1415    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803    2.3948   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121    3.5004   -1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    3.7169    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851    1.8509    0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911    1.9890   -1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7263   -0.0313   -3.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091   -2.7172   -1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972   -2.3295   -3.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335   -1.9304   -4.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861   -4.4974   -2.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409   -4.2359   -3.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502   -4.1823   -4.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829   -2.5129   -1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803   -2.8017   -3.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516   -1.1560   -2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718   -1.6798    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620    0.9135    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073   -0.2792   -0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    1.3234   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2416   -0.7155    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9512    0.2182    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8169    2.5430    2.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9190    3.9414    2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1266    2.9980    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914   -2.5792    2.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973   -2.9737    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4595   -2.1318    0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    0.4990    3.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983   -0.6228    3.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -1.1423    3.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089    3.3947    2.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952    3.0503    4.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599    3.5705    5.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3961    2.3571    5.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6785    1.7719    5.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546    2.5760   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8390    2.3606    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9990    0.8134   -0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845   -0.5291    1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 24 32  1  0
 32 33  1  0
 32 34  1  0
 10 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47  5  1  0
 13  9  1  0
 31 26  1  0
 43 36  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  8 59  1  0
  9 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 18 69  1  0
 19 70  1  0
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 20 75  1  0
 23 76  1  0
 24 77  1  0
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 30 83  1  0
 31 84  1  0
 33 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 34 90  1  0
 37 91  1  0
 38 92  1  0
 41 93  1  0
 41 94  1  0
 41 95  1  0
 43 96  1  0
 44 97  1  0
 45 98  1  0
 48 99  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Daechuine S9	HMDB
Mucronine a	HMDB
N-{1-[(13E)-10-(butan-2-yl)-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-4-methyl-1-oxopentan-2-yl}-2-(dimethylamino)-3-phenylpropanimidate	Generator

Chemical Formula

C₃₇H₅₁N₅O₆

Average Molecular Weight

661.8307

Monoisotopic Molecular Weight

661.383934389

IUPAC Name

(Z)-N-{1-[(8Z,11E,13E)-10-(butan-2-yl)-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-4-methyl-1-oxopentan-2-yl}-2-(dimethylamino)-3-phenylpropimidic acid

Traditional Name

(Z)-N-{1-[(8Z,11E,13E)-8,11-dihydroxy-16-methoxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-4-methyl-1-oxopentan-2-yl}-2-(dimethylamino)-3-phenylpropimidic acid

CAS Registry Number

38496-00-3

SMILES

CCC(C)C1\N=C(O)\C2C(CCN2C(=O)C(CC(C)C)\N=C(/O)C(CC2=CC=CC=C2)N(C)C)OC2=CC=C(OC)C(=C2)\C=C\N=C1\O

InChI Identifier

InChI=1S/C37H51N5O6/c1-8-24(4)32-35(44)38-18-16-26-22-27(14-15-30(26)47-7)48-31-17-19-42(33(31)36(45)40-32)37(46)28(20-23(2)3)39-34(43)29(41(5)6)21-25-12-10-9-11-13-25/h9-16,18,22-24,28-29,31-33H,8,17,19-21H2,1-7H3,(H,38,44)(H,39,43)(H,40,45)/b18-16+

InChI Key

YTPWZBXRZAQHQB-FBMGVBCBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Phenylalanine or derivatives
Leucine or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Anisole
Aralkylamine
Alkyl aryl ether
Fatty acyl
Benzenoid
Fatty amide
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Tertiary amine
Carboxamide group
Amino acid or derivatives
Lactam
Tertiary aliphatic amine
Secondary carboxylic acid amide
Azacycle
Oxacycle
Ether
Organoheterocyclic compound
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0057 g/L	ALOGPS
logP	4.12	ALOGPS
logP	3.49	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.59	ChemAxon
pKa (Strongest Basic)	8.26	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.78 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	185.76 m³·mol⁻¹	ChemAxon
Polarizability	71.52 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	251.994	30932474
DeepCCS	[M-H]-	250.169	30932474
DeepCCS	[M-2H]-	283.41	30932474
DeepCCS	[M+Na]+	257.708	30932474
AllCCS	[M+H]+	261.1	32859911
AllCCS	[M+H-H2O]+	260.4	32859911
AllCCS	[M+NH4]+	261.8	32859911
AllCCS	[M+Na]+	262.0	32859911
AllCCS	[M-H]-	233.8	32859911
AllCCS	[M+Na-2H]-	237.6	32859911
AllCCS	[M+HCOO]-	241.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mucronine D	CCC(C)C1\N=C(O)\C2C(CCN2C(=O)C(CC(C)C)\N=C(/O)C(CC2=CC=CC=C2)N(C)C)OC2=CC=C(OC)C(=C2)\C=C\N=C1\O	5726.1	Standard polar	33892256
Mucronine D	CCC(C)C1\N=C(O)\C2C(CCN2C(=O)C(CC(C)C)\N=C(/O)C(CC2=CC=CC=C2)N(C)C)OC2=CC=C(OC)C(=C2)\C=C\N=C1\O	4637.4	Standard non polar	33892256
Mucronine D	CCC(C)C1\N=C(O)\C2C(CCN2C(=O)C(CC(C)C)\N=C(/O)C(CC2=CC=CC=C2)N(C)C)OC2=CC=C(OC)C(=C2)\C=C\N=C1\O	4754.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mucronine D GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-3900001000-e7534b630b25ddcf8051	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucronine D GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucronine D GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucronine D GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucronine D GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucronine D GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucronine D GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucronine D GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucronine D GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucronine D GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucronine D GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucronine D GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucronine D GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucronine D GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mucronine D 10V, Positive-QTOF	splash10-03dr-0212609000-ba1ed4c2e14488bb2a77	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mucronine D 20V, Positive-QTOF	splash10-0002-2900200000-ea270df8531ce01818df	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mucronine D 40V, Positive-QTOF	splash10-0002-8902000000-64dd7879b58dc1ecf58e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mucronine D 10V, Negative-QTOF	splash10-03di-0100009000-47e9a97e8053b3023ee6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mucronine D 20V, Negative-QTOF	splash10-06xx-2527419000-c2cc91feabba2df58168	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mucronine D 40V, Negative-QTOF	splash10-0601-3749502000-38ea25f504561c1dd579	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mucronine D 10V, Positive-QTOF	splash10-03dr-0160409000-d4390c58dab2ef369787	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mucronine D 20V, Positive-QTOF	splash10-0ik9-3591708000-2900c66bcc7f365e46fb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mucronine D 40V, Positive-QTOF	splash10-0006-9701000000-3cf66f6fce4d0f2027ba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mucronine D 10V, Negative-QTOF	splash10-03dr-0010509000-6cbfb554ec64d8d49c94	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mucronine D 20V, Negative-QTOF	splash10-002b-1609302000-717f87ef3d798d9c6cb7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mucronine D 40V, Negative-QTOF	splash10-0596-2629141000-c8d9a0aca4b343ccd280	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5373023

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Mucronine D (HMDB0029335)

MOL for HMDB0029335 (Mucronine D)

3D MOL for HMDB0029335 (Mucronine D)

3D SDF for HMDB0029335 (Mucronine D)

3D-SDF for HMDB0029335 (Mucronine D)

PDB for HMDB0029335 (Mucronine D)

3D PDB for HMDB0029335 (Mucronine D)

SMILES for HMDB0029335 (Mucronine D)

INCHI for HMDB0029335 (Mucronine D)

Structure for HMDB0029335 (Mucronine D)

3D Structure for HMDB0029335 (Mucronine D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra