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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:25:49 UTC

Update Date

2022-03-07 02:56:45 UTC

HMDB ID

HMDB0040839

Secondary Accession Numbers

HMDB40839

Metabolite Identification

Common Name

Purpureacin 2

Description

Purpureacin 2 belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain. Based on a literature review a small amount of articles have been published on Purpureacin 2.

Structure

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


  Mrv0541 05061312102D          

 45 47  0  0  0  0            999 V2000
  -16.1602   10.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    9.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4457   10.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7313   10.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0168   10.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3023   10.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5879   10.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8734   10.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466    9.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    9.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611    9.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1589   10.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823    9.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756    9.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4444   10.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968    9.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901    9.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7300   10.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257    9.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402    9.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2148    9.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9554   10.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4078    9.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7623   10.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8871    9.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190    9.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4392    9.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1335    9.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112    9.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045    9.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0155   10.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1547    9.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3010   10.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8691    9.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9953    9.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1748    9.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   10.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112   10.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045   10.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0155   11.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1547    8.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   10.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0267   10.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5473   10.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6228    9.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 20 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 27  2  1  0  0  0  0
 27 25  1  0  0  0  0
 28 25  2  0  0  0  0
 28 26  1  0  0  0  0
 29 16  1  0  0  0  0
 29 19  1  0  0  0  0
 30 17  1  0  0  0  0
 30 26  1  0  0  0  0
 31 18  1  0  0  0  0
 32 20  1  0  0  0  0
 33 21  1  0  0  0  0
 33 31  1  0  0  0  0
 34 22  1  0  0  0  0
 34 32  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 36 35  1  0  0  0  0
 37 28  1  0  0  0  0
 38 29  1  0  0  0  0
 39 30  1  0  0  0  0
 40 31  1  0  0  0  0
 41 32  1  0  0  0  0
 42 37  2  0  0  0  0
 43 27  1  0  0  0  0
 43 37  1  0  0  0  0
 44 33  1  0  0  0  0
 44 35  1  0  0  0  0
 45 34  1  0  0  0  0
 45 36  1  0  0  0  0
M  END

HMDB0040839
     RDKit          3D
Purpureacin 2
111113  0  0  0  0  0  0  0  0999 V2000
   10.1074    1.5806    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5533    1.3747    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7418    0.1231    1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2182   -1.0547    0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4155   -2.3493    1.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9469   -3.5193    0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5717   -3.9340    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4921   -3.0429    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9634   -2.0829    1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8739   -1.1968    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2736   -0.2804    1.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1269    0.5954    2.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144    0.4179    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874    1.5008    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9586    0.9532   -0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121   -0.0622   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    0.5950   -0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518    1.1491   -2.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180    0.4732   -2.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142    0.4177   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158   -0.4206   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -1.5806   -1.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117    0.2578   -1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770    0.9983   -2.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373    1.6631   -2.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7695    2.5618   -1.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7698    0.7198   -2.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0741    1.4087   -2.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4804    2.3800   -1.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8345    2.9970   -2.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9410    2.0226   -2.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1354    1.2850   -0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2639    0.3023   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4533   -0.4269    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3060   -1.1002    0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9398    0.5102    1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1320   -0.2269    2.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2916   -0.3354    3.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1288   -1.1322    4.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8944   -2.4444    4.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7715   -1.4285    4.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1344   -0.9027    3.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8890   -1.0408    3.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109   -0.2191   -0.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349   -0.5044    0.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0087    2.6596    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7399    0.9720   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5229    1.5196    1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9840    2.2710    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5377   -4.4375    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4654   -3.5461   -0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2022   -4.4891    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5669   -4.8119    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5971   -3.6115   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8478   -2.4735   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4049   -2.7840    2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6730   -1.5798    2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1119   -1.8446    0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9123   -0.5289   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061312102D          

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M  END
> <DATABASE_ID>
HMDB0040839

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCC(O)CCCCCCCC(O)CC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(40)33-21-23-35(44-33)36-24-22-34(45-36)32(41)20-19-29(38)16-13-10-9-11-14-17-30(39)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3

> <INCHI_KEY>
DDFDZKSKODBLSR-UHFFFAOYSA-N

> <FORMULA>
C37H66O8

> <MOLECULAR_WEIGHT>
638.9151

> <EXACT_MASS>
638.475769088

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
79.38866450718338

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-3-(2,10,13-trihydroxy-13-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}tridecyl)-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
7.295473406333334

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.341244899315793

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.83294161667439

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6861967452645743

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
178.06609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-3-(2,10,13-trihydroxy-13-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}tridecyl)-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040839
     RDKit          3D
Purpureacin 2
111113  0  0  0  0  0  0  0  0999 V2000
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   -7.7187    3.6044   -3.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8791    2.5968   -2.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8067    1.3357   -3.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3224    2.0808   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2297    0.7451   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9490   -0.4256   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2026    0.8175   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2792   -1.1688    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1966   -1.9748    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9004    0.9421    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2059    1.3392    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2317    0.0895    2.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5294   -0.6315    5.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3142   -2.9645    3.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8967   -2.1461    3.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9718   -3.0173    5.0524 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
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 23 24  1  0
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 25 26  1  0
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 29 30  1  0
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 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
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 39 41  1  0
 41 42  1  0
 42 43  2  0
 20 44  1  0
 16 45  1  0
 45 13  1  0
 44 17  1  0
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  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
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  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
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 32100  1  0
 33101  1  0
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 34103  1  0
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 38107  1  0
 39108  1  0
 40109  1  0
 40110  1  0
 40111  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -30.166  19.481   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.551  18.193   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -28.832  18.711   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -27.498  19.481   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -26.165  18.711   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -24.831  19.481   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -23.497  18.711   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -22.164  19.481   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.580  17.836   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.247  17.066   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.914  17.066   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -20.830  18.711   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.087  17.836   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.248  17.836   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -19.496  19.481   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.421  17.066   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.582  17.066   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -18.163  18.711   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.088  17.066   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.422  17.836   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -15.334  17.179   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.250  19.367   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.828  16.859   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.756  19.688   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.989  17.209   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.249  17.066   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.020  18.354   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.583  17.836   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.754  17.836   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.915  17.836   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -16.829  19.481   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.755  17.066   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -15.495  18.711   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.089  17.836   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -13.058  18.193   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.526  18.354   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.743  19.367   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.754  19.376   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.915  19.376   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -16.829  21.021   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -7.755  15.526   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.599  20.398   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      11.250  19.688   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -14.088  19.337   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -10.496  17.209   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   27                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   12                                                       
CONECT    9   10   11                                                       
CONECT   10    9   13                                                       
CONECT   11    9   14                                                       
CONECT   12    8   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   29                                                       
CONECT   17   14   30                                                       
CONECT   18   15   31                                                       
CONECT   19   20   29                                                       
CONECT   20   19   32                                                       
CONECT   21   23   33                                                       
CONECT   22   24   34                                                       
CONECT   23   21   35                                                       
CONECT   24   22   36                                                       
CONECT   25   27   28                                                       
CONECT   26   28   30                                                       
CONECT   27    2   25   43                                                  
CONECT   28   25   26   37                                                  
CONECT   29   16   19   38                                                  
CONECT   30   17   26   39                                                  
CONECT   31   18   33   40                                                  
CONECT   32   20   34   41                                                  
CONECT   33   21   31   44                                                  
CONECT   34   22   32   45                                                  
CONECT   35   23   36   44                                                  
CONECT   36   24   35   45                                                  
CONECT   37   28   42   43                                                  
CONECT   38   29                                                            
CONECT   39   30                                                            
CONECT   40   31                                                            
CONECT   41   32                                                            
CONECT   42   37                                                            
CONECT   43   27   37                                                       
CONECT   44   33   35                                                       
CONECT   45   34   36                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

COMPND    HMDB0040839
HETATM    1  C1  UNL     1      10.107   1.581   0.697  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.553   1.375   1.006  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.742   0.123   1.810  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.218  -1.055   0.969  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.415  -2.349   1.690  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.947  -3.519   0.969  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.572  -3.934   0.813  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.492  -3.043   0.388  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.963  -2.083   1.437  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.874  -1.197   0.831  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.274  -0.280   1.841  1.00  0.00           C  
HETATM   12  O1  UNL     1       7.127   0.595   2.455  1.00  0.00           O  
HETATM   13  C12 UNL     1       5.014   0.418   1.320  1.00  0.00           C  
HETATM   14  C13 UNL     1       5.387   1.501   0.378  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.959   0.953  -0.958  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.912  -0.062  -0.563  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.569   0.595  -0.647  1.00  0.00           C  
HETATM   18  C17 UNL     1       2.352   1.149  -2.031  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.018   0.473  -2.389  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.414   0.418  -0.970  1.00  0.00           C  
HETATM   21  C20 UNL     1      -0.816  -0.421  -0.943  1.00  0.00           C  
HETATM   22  O2  UNL     1      -0.602  -1.581  -1.663  1.00  0.00           O  
HETATM   23  C21 UNL     1      -2.112   0.258  -1.139  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.277   0.998  -2.412  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.637   1.663  -2.582  1.00  0.00           C  
HETATM   26  O3  UNL     1      -3.769   2.562  -1.500  1.00  0.00           O  
HETATM   27  C24 UNL     1      -4.770   0.720  -2.633  1.00  0.00           C  
HETATM   28  C25 UNL     1      -6.074   1.409  -2.849  1.00  0.00           C  
HETATM   29  C26 UNL     1      -6.480   2.380  -1.801  1.00  0.00           C  
HETATM   30  C27 UNL     1      -7.834   2.997  -2.146  1.00  0.00           C  
HETATM   31  C28 UNL     1      -8.941   2.023  -2.275  1.00  0.00           C  
HETATM   32  C29 UNL     1      -9.135   1.285  -0.959  1.00  0.00           C  
HETATM   33  C30 UNL     1     -10.264   0.302  -1.101  1.00  0.00           C  
HETATM   34  C31 UNL     1     -10.453  -0.427   0.211  1.00  0.00           C  
HETATM   35  O4  UNL     1      -9.306  -1.100   0.571  1.00  0.00           O  
HETATM   36  C32 UNL     1     -10.940   0.510   1.279  1.00  0.00           C  
HETATM   37  C33 UNL     1     -11.132  -0.227   2.538  1.00  0.00           C  
HETATM   38  C34 UNL     1     -12.292  -0.335   3.140  1.00  0.00           C  
HETATM   39  C35 UNL     1     -12.129  -1.132   4.361  1.00  0.00           C  
HETATM   40  C36 UNL     1     -12.894  -2.444   4.123  1.00  0.00           C  
HETATM   41  O5  UNL     1     -10.772  -1.428   4.446  1.00  0.00           O  
HETATM   42  C37 UNL     1     -10.134  -0.903   3.325  1.00  0.00           C  
HETATM   43  O6  UNL     1      -8.889  -1.041   3.113  1.00  0.00           O  
HETATM   44  O7  UNL     1       1.511  -0.219  -0.330  1.00  0.00           O  
HETATM   45  O8  UNL     1       4.235  -0.504   0.688  1.00  0.00           O  
HETATM   46  H1  UNL     1      10.009   2.660   0.372  1.00  0.00           H  
HETATM   47  H2  UNL     1       9.740   0.972  -0.130  1.00  0.00           H  
HETATM   48  H3  UNL     1       9.523   1.520   1.637  1.00  0.00           H  
HETATM   49  H4  UNL     1      11.984   2.271   1.529  1.00  0.00           H  
HETATM   50  H5  UNL     1      12.110   1.208   0.037  1.00  0.00           H  
HETATM   51  H6  UNL     1      12.850  -0.067   1.907  1.00  0.00           H  
HETATM   52  H7  UNL     1      11.230   0.145   2.785  1.00  0.00           H  
HETATM   53  H8  UNL     1      10.243  -0.858   0.581  1.00  0.00           H  
HETATM   54  H9  UNL     1      11.959  -1.086   0.077  1.00  0.00           H  
HETATM   55  H10 UNL     1      12.502  -2.431   2.013  1.00  0.00           H  
HETATM   56  H11 UNL     1      10.886  -2.265   2.698  1.00  0.00           H  
HETATM   57  H12 UNL     1      11.538  -4.438   1.417  1.00  0.00           H  
HETATM   58  H13 UNL     1      11.465  -3.546  -0.088  1.00  0.00           H  
HETATM   59  H14 UNL     1       9.202  -4.489   1.776  1.00  0.00           H  
HETATM   60  H15 UNL     1       9.567  -4.812   0.056  1.00  0.00           H  
HETATM   61  H16 UNL     1       7.597  -3.612  -0.029  1.00  0.00           H  
HETATM   62  H17 UNL     1       8.848  -2.473  -0.514  1.00  0.00           H  
HETATM   63  H18 UNL     1       7.405  -2.784   2.164  1.00  0.00           H  
HETATM   64  H19 UNL     1       8.673  -1.580   2.055  1.00  0.00           H  
HETATM   65  H20 UNL     1       6.112  -1.845   0.357  1.00  0.00           H  
HETATM   66  H21 UNL     1       7.343  -0.610  -0.011  1.00  0.00           H  
HETATM   67  H22 UNL     1       5.878  -0.948   2.673  1.00  0.00           H  
HETATM   68  H23 UNL     1       6.761   1.462   2.706  1.00  0.00           H  
HETATM   69  H24 UNL     1       4.469   0.898   2.176  1.00  0.00           H  
HETATM   70  H25 UNL     1       4.829   2.460   0.569  1.00  0.00           H  
HETATM   71  H26 UNL     1       6.463   1.777   0.394  1.00  0.00           H  
HETATM   72  H27 UNL     1       5.800   0.435  -1.475  1.00  0.00           H  
HETATM   73  H28 UNL     1       4.531   1.753  -1.606  1.00  0.00           H  
HETATM   74  H29 UNL     1       3.962  -0.888  -1.323  1.00  0.00           H  
HETATM   75  H30 UNL     1       2.575   1.412   0.127  1.00  0.00           H  
HETATM   76  H31 UNL     1       2.200   2.256  -1.960  1.00  0.00           H  
HETATM   77  H32 UNL     1       3.100   0.870  -2.768  1.00  0.00           H  
HETATM   78  H33 UNL     1       0.444   1.063  -3.085  1.00  0.00           H  
HETATM   79  H34 UNL     1       1.264  -0.544  -2.710  1.00  0.00           H  
HETATM   80  H35 UNL     1       0.359   1.428  -0.607  1.00  0.00           H  
HETATM   81  H36 UNL     1      -0.862  -0.806   0.153  1.00  0.00           H  
HETATM   82  H37 UNL     1      -0.784  -2.408  -1.172  1.00  0.00           H  
HETATM   83  H38 UNL     1      -2.912  -0.529  -0.985  1.00  0.00           H  
HETATM   84  H39 UNL     1      -2.329   0.988  -0.304  1.00  0.00           H  
HETATM   85  H40 UNL     1      -1.582   1.897  -2.338  1.00  0.00           H  
HETATM   86  H41 UNL     1      -2.089   0.363  -3.265  1.00  0.00           H  
HETATM   87  H42 UNL     1      -3.596   2.274  -3.493  1.00  0.00           H  
HETATM   88  H43 UNL     1      -2.869   2.999  -1.425  1.00  0.00           H  
HETATM   89  H44 UNL     1      -4.879   0.162  -1.646  1.00  0.00           H  
HETATM   90  H45 UNL     1      -4.678  -0.048  -3.439  1.00  0.00           H  
HETATM   91  H46 UNL     1      -6.046   1.961  -3.848  1.00  0.00           H  
HETATM   92  H47 UNL     1      -6.895   0.650  -3.047  1.00  0.00           H  
HETATM   93  H48 UNL     1      -5.780   3.265  -1.839  1.00  0.00           H  
HETATM   94  H49 UNL     1      -6.435   1.974  -0.792  1.00  0.00           H  
HETATM   95  H50 UNL     1      -8.053   3.720  -1.334  1.00  0.00           H  
HETATM   96  H51 UNL     1      -7.719   3.604  -3.071  1.00  0.00           H  
HETATM   97  H52 UNL     1      -9.879   2.597  -2.431  1.00  0.00           H  
HETATM   98  H53 UNL     1      -8.807   1.336  -3.131  1.00  0.00           H  
HETATM   99  H54 UNL     1      -9.322   2.081  -0.205  1.00  0.00           H  
HETATM  100  H55 UNL     1      -8.230   0.745  -0.657  1.00  0.00           H  
HETATM  101  H56 UNL     1      -9.949  -0.426  -1.891  1.00  0.00           H  
HETATM  102  H57 UNL     1     -11.203   0.817  -1.415  1.00  0.00           H  
HETATM  103  H58 UNL     1     -11.279  -1.169   0.032  1.00  0.00           H  
HETATM  104  H59 UNL     1      -9.197  -1.975   0.124  1.00  0.00           H  
HETATM  105  H60 UNL     1     -11.900   0.942   0.910  1.00  0.00           H  
HETATM  106  H61 UNL     1     -10.206   1.339   1.423  1.00  0.00           H  
HETATM  107  H62 UNL     1     -13.232   0.090   2.801  1.00  0.00           H  
HETATM  108  H63 UNL     1     -12.529  -0.632   5.273  1.00  0.00           H  
HETATM  109  H64 UNL     1     -12.314  -2.964   3.325  1.00  0.00           H  
HETATM  110  H65 UNL     1     -13.897  -2.146   3.752  1.00  0.00           H  
HETATM  111  H66 UNL     1     -12.972  -3.017   5.052  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   49   50
CONECT    3    4   51   52
CONECT    4    5   53   54
CONECT    5    6   55   56
CONECT    6    7   57   58
CONECT    7    8   59   60
CONECT    8    9   61   62
CONECT    9   10   63   64
CONECT   10   11   65   66
CONECT   11   12   13   67
CONECT   12   68
CONECT   13   14   45   69
CONECT   14   15   70   71
CONECT   15   16   72   73
CONECT   16   17   45   74
CONECT   17   18   44   75
CONECT   18   19   76   77
CONECT   19   20   78   79
CONECT   20   21   44   80
CONECT   21   22   23   81
CONECT   22   82
CONECT   23   24   83   84
CONECT   24   25   85   86
CONECT   25   26   27   87
CONECT   26   88
CONECT   27   28   89   90
CONECT   28   29   91   92
CONECT   29   30   93   94
CONECT   30   31   95   96
CONECT   31   32   97   98
CONECT   32   33   99  100
CONECT   33   34  101  102
CONECT   34   35   36  103
CONECT   35  104
CONECT   36   37  105  106
CONECT   37   38   38   42
CONECT   38   39  107
CONECT   39   40   41  108
CONECT   40  109  110  111
CONECT   41   42
CONECT   42   43   43
END

HMDB0040839
     RDKit          3D
Purpureacin 2
111113  0  0  0  0  0  0  0  0999 V2000
   10.1074    1.5806    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5533    1.3747    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7418    0.1231    1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2182   -1.0547    0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4155   -2.3493    1.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9469   -3.5193    0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5717   -3.9340    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4921   -3.0429    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9634   -2.0829    1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8739   -1.1968    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2736   -0.2804    1.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1269    0.5954    2.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144    0.4179    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874    1.5008    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9586    0.9532   -0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121   -0.0622   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    0.5950   -0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518    1.1491   -2.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180    0.4732   -2.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142    0.4177   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158   -0.4206   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -1.5806   -1.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117    0.2578   -1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770    0.9983   -2.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373    1.6631   -2.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7695    2.5618   -1.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7698    0.7198   -2.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0741    1.4087   -2.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4804    2.3800   -1.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8345    2.9970   -2.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9410    2.0226   -2.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1354    1.2850   -0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2639    0.3023   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4533   -0.4269    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3060   -1.1002    0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9398    0.5102    1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1320   -0.2269    2.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2916   -0.3354    3.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1288   -1.1322    4.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8944   -2.4444    4.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7715   -1.4285    4.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1344   -0.9027    3.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8890   -1.0408    3.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109   -0.2191   -0.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349   -0.5044    0.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0087    2.6596    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7399    0.9720   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5229    1.5196    1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9840    2.2710    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1104    1.2081    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8502   -0.0671    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2300    0.1450    2.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2431   -0.8582    0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9587   -1.0859    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5024   -2.4311    2.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8855   -2.2651    2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5377   -4.4375    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4654   -3.5461   -0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2022   -4.4891    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5669   -4.8119    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5971   -3.6115   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8478   -2.4735   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4049   -2.7840    2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6730   -1.5798    2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1119   -1.8446    0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3429   -0.6103   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8777   -0.9482    2.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7611    1.4623    2.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687    0.8982    2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8292    2.4604    0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4627    1.7768    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    0.4353   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307    1.7533   -1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621   -0.8882   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    1.4120    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999    2.2555   -1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1003    0.8700   -2.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.0627   -3.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2636   -0.5436   -2.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593    1.4278   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621   -0.8063    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837   -2.4084   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123   -0.5289   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289    0.9884   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821    1.8971   -2.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888    0.3626   -3.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5963    2.2736   -3.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690    2.9994   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8787    0.1616   -1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6781   -0.0484   -3.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0463    1.9614   -3.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8947    0.6500   -3.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7803    3.2653   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4347    1.9744   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0533    3.7198   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7187    3.6044   -3.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8791    2.5968   -2.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8067    1.3357   -3.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3224    2.0808   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2297    0.7451   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9490   -0.4256   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2026    0.8175   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2792   -1.1688    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1966   -1.9748    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9004    0.9421    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2059    1.3392    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2317    0.0895    2.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5294   -0.6315    5.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3142   -2.9645    3.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8967   -2.1461    3.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9718   -3.0173    5.0524 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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 38 39  1  0
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 20 44  1  0
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  1 46  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
12-Hydroxybullatacin	HMDB

Chemical Formula

C₃₇H₆₆O₈

Average Molecular Weight

638.9151

Monoisotopic Molecular Weight

638.475769088

IUPAC Name

5-methyl-3-(2,10,13-trihydroxy-13-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}tridecyl)-2,5-dihydrofuran-2-one

Traditional Name

5-methyl-3-(2,10,13-trihydroxy-13-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}tridecyl)-5H-furan-2-one

CAS Registry Number

149990-60-3

SMILES

CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCC(O)CCCCCCCC(O)CC1=CC(C)OC1=O

InChI Identifier

InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(40)33-21-23-35(44-33)36-24-22-34(45-36)32(41)20-19-29(38)16-13-10-9-11-14-17-30(39)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3

InChI Key

DDFDZKSKODBLSR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Annonaceous acetogenins

Alternative Parents

Substituents

Annonaceae acetogenin skeleton
Long chain fatty alcohol
2-furanone
Dihydrofuran
Tetrahydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0040839)
Cell membrane (HMDB: HMDB0040839)

Biofluid or Excreta

Urine (HMDB: HMDB0040839)

Cellular substructure

Membrane (HMDB: HMDB0040839)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040839)

Source

Endogenous

Endogenous (HMDB: HMDB0040839)

Plant

Plant (HMDB: HMDB0040839)

Animal

Animal (HMDB: HMDB0040839)

Exogenous

Food

Food (HMDB: HMDB0040839)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040839)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040839)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040839)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040839)

Nutrient

Nutrient (HMDB: HMDB0040839)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040839)

Emulsifier (HMDB: HMDB0040839)

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	0.0017 g/L	ALOGPS
logP	5.77	ALOGPS
logP	7.3	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	13.83	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	178.07 m³·mol⁻¹	ChemAxon
Polarizability	79.39 Å³	ChemAxon
Number of Rings	3	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
DarkChem	[M+H]+	257.521	31661259
DarkChem	[M-H]-	250.486	31661259
DeepCCS	[M+H]+	261.971	30932474
DeepCCS	[M-H]-	259.573	30932474
DeepCCS	[M-2H]-	292.459	30932474
DeepCCS	[M+Na]+	267.883	30932474
AllCCS	[M+H]+	276.7	32859911
AllCCS	[M+H-H2O]+	275.7	32859911
AllCCS	[M+NH4]+	277.5	32859911
AllCCS	[M+Na]+	277.8	32859911
AllCCS	[M-H]-	243.6	32859911
AllCCS	[M+Na-2H]-	248.4	32859911
AllCCS	[M+HCOO]-	253.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Purpureacin 2	CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCC(O)CCCCCCCC(O)CC1=CC(C)OC1=O	4734.0	Standard polar	33892256
Purpureacin 2	CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCC(O)CCCCCCCC(O)CC1=CC(C)OC1=O	4176.2	Standard non polar	33892256
Purpureacin 2	CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCC(O)CCCCCCCC(O)CC1=CC(C)OC1=O	4798.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Purpureacin 2,1TMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCC(C(O)CCC(O)CCCCCCCC(O)CC3=CC(C)OC3=O)O2)O1	4980.1	Semi standard non polar	33892256
Purpureacin 2,1TMS,isomer #2	CCCCCCCCCCC(O)C1CCC(C2CCC(C(CCC(O)CCCCCCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4990.7	Semi standard non polar	33892256
Purpureacin 2,1TMS,isomer #3	CCCCCCCCCCC(O)C1CCC(C2CCC(C(O)CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4989.5	Semi standard non polar	33892256
Purpureacin 2,1TMS,isomer #4	CCCCCCCCCCC(O)C1CCC(C2CCC(C(O)CCC(O)CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4952.9	Semi standard non polar	33892256
Purpureacin 2,2TMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCC(C(CCC(O)CCCCCCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4943.0	Semi standard non polar	33892256
Purpureacin 2,2TMS,isomer #2	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCC(C(O)CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4931.9	Semi standard non polar	33892256
Purpureacin 2,2TMS,isomer #3	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCC(C(O)CCC(O)CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4905.0	Semi standard non polar	33892256
Purpureacin 2,2TMS,isomer #4	CCCCCCCCCCC(O)C1CCC(C2CCC(C(CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C)O[Si](C)(C)C)O2)O1	4938.9	Semi standard non polar	33892256
Purpureacin 2,2TMS,isomer #5	CCCCCCCCCCC(O)C1CCC(C2CCC(C(CCC(O)CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O[Si](C)(C)C)O2)O1	4916.5	Semi standard non polar	33892256
Purpureacin 2,2TMS,isomer #6	CCCCCCCCCCC(O)C1CCC(C2CCC(C(O)CCC(CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O[Si](C)(C)C)O2)O1	4909.8	Semi standard non polar	33892256
Purpureacin 2,3TMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCC(C(CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C)O[Si](C)(C)C)O2)O1	4866.4	Semi standard non polar	33892256
Purpureacin 2,3TMS,isomer #2	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCC(C(CCC(O)CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O[Si](C)(C)C)O2)O1	4840.3	Semi standard non polar	33892256
Purpureacin 2,3TMS,isomer #3	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCC(C(O)CCC(CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O[Si](C)(C)C)O2)O1	4821.4	Semi standard non polar	33892256
Purpureacin 2,3TMS,isomer #4	CCCCCCCCCCC(O)C1CCC(C2CCC(C(CCC(CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O2)O1	4829.5	Semi standard non polar	33892256
Purpureacin 2,1TBDMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C2CCC(C(O)CCC(O)CCCCCCCC(O)CC3=CC(C)OC3=O)O2)O1	5189.1	Semi standard non polar	33892256
Purpureacin 2,1TBDMS,isomer #2	CCCCCCCCCCC(O)C1CCC(C2CCC(C(CCC(O)CCCCCCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	5197.4	Semi standard non polar	33892256
Purpureacin 2,1TBDMS,isomer #3	CCCCCCCCCCC(O)C1CCC(C2CCC(C(O)CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	5196.4	Semi standard non polar	33892256
Purpureacin 2,1TBDMS,isomer #4	CCCCCCCCCCC(O)C1CCC(C2CCC(C(O)CCC(O)CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	5172.9	Semi standard non polar	33892256
Purpureacin 2,2TBDMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C2CCC(C(CCC(O)CCCCCCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	5362.1	Semi standard non polar	33892256
Purpureacin 2,2TBDMS,isomer #2	CCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C2CCC(C(O)CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	5349.1	Semi standard non polar	33892256
Purpureacin 2,2TBDMS,isomer #3	CCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C2CCC(C(O)CCC(O)CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	5334.1	Semi standard non polar	33892256
Purpureacin 2,2TBDMS,isomer #4	CCCCCCCCCCC(O)C1CCC(C2CCC(C(CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)O1	5354.0	Semi standard non polar	33892256
Purpureacin 2,2TBDMS,isomer #5	CCCCCCCCCCC(O)C1CCC(C2CCC(C(CCC(O)CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)O1	5342.3	Semi standard non polar	33892256
Purpureacin 2,2TBDMS,isomer #6	CCCCCCCCCCC(O)C1CCC(C2CCC(C(O)CCC(CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)O1	5343.5	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 - Purpureacin 2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0301-0259614000-bc0506081a13f0697658	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Purpureacin 2 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Purpureacin 2 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Purpureacin 2 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Purpureacin 2 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Purpureacin 2 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Purpureacin 2 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Purpureacin 2 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Purpureacin 2 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Purpureacin 2 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Purpureacin 2 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Purpureacin 2 GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Purpureacin 2 GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Purpureacin 2 GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Purpureacin 2 GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Purpureacin 2 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Purpureacin 2 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Purpureacin 2 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Purpureacin 2 GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Purpureacin 2 GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Purpureacin 2 GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Purpureacin 2 GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Purpureacin 2 GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Purpureacin 2 GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Purpureacin 2 GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-17	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 - Purpureacin 2 10V, Positive-QTOF	splash10-0fk9-0001009000-5fad8b090dcbef4ab13e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Purpureacin 2 20V, Positive-QTOF	splash10-0fkc-2862196000-5acc90bb1bbe4f5257af	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Purpureacin 2 40V, Positive-QTOF	splash10-0hp5-6796373000-d1760b303397c9fd3462	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Purpureacin 2 10V, Negative-QTOF	splash10-000i-0100029000-a62321455b67ea90430a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Purpureacin 2 20V, Negative-QTOF	splash10-0002-9202135000-aa872adf473aa73d2123	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Purpureacin 2 40V, Negative-QTOF	splash10-03ei-6497261000-656da60b518910be81e3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Purpureacin 2 10V, Negative-QTOF	splash10-000i-2000109000-b825d0261b498b208ad4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Purpureacin 2 20V, Negative-QTOF	splash10-00kr-2216459000-a2afa8671e91d301a0f1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Purpureacin 2 40V, Negative-QTOF	splash10-0ap0-6409422000-57b109faa2fbeb65ff73	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Purpureacin 2 10V, Positive-QTOF	splash10-0uk9-0000129000-00374bae0428717e365e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Purpureacin 2 20V, Positive-QTOF	splash10-0udi-3201139000-bdbc33f2fb9f587eed7c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Purpureacin 2 40V, Positive-QTOF	splash10-0537-9200000000-557a30fbad69415a4c5b	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

FDB020661

KNApSAcK ID

C00044288

Chemspider ID

2958831

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3728292

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Purpureacin 2 (HMDB0040839)

MOL for HMDB0040839 (Purpureacin 2)

3D MOL for HMDB0040839 (Purpureacin 2)

3D SDF for HMDB0040839 (Purpureacin 2)

3D-SDF for HMDB0040839 (Purpureacin 2)

PDB for HMDB0040839 (Purpureacin 2)

3D PDB for HMDB0040839 (Purpureacin 2)

SMILES for HMDB0040839 (Purpureacin 2)

INCHI for HMDB0040839 (Purpureacin 2)

Structure for HMDB0040839 (Purpureacin 2)

3D Structure for HMDB0040839 (Purpureacin 2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra