Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:54 UTC

Update Date

2022-03-07 02:52:26 UTC

HMDB ID

HMDB0030119

Secondary Accession Numbers

HMDB30119

Metabolite Identification

Common Name

Perulactone B

Description

Perulactone B belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. Based on a literature review a significant number of articles have been published on Perulactone B.

Structure

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

  Mrv0541 05061305012D          

 35 39  0  0  0  0            999 V2000
   -0.4718    4.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    1.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862    0.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601    2.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    3.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210    2.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442    1.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324    3.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    1.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605    4.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240    2.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -0.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508    1.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513    2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 16  1  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  6  1  0  0  0  0
 18  8  2  0  0  0  0
 19 10  1  0  0  0  0
 20  9  1  0  0  0  0
 20 19  1  0  0  0  0
 21  7  1  0  0  0  0
 22 14  1  0  0  0  0
 23 16  1  0  0  0  0
 24  2  1  0  0  0  0
 24 11  1  0  0  0  0
 25  3  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26  4  1  0  0  0  0
 26 22  1  0  0  0  0
 27 12  1  0  0  0  0
 27 20  1  0  0  0  0
 27 24  1  0  0  0  0
 28 13  1  0  0  0  0
 28 24  1  0  0  0  0
 28 26  1  0  0  0  0
 29 21  2  0  0  0  0
 30 22  1  0  0  0  0
 31 23  2  0  0  0  0
 32 26  1  0  0  0  0
 33 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35 15  1  0  0  0  0
 35 23  1  0  0  0  0
M  END

HMDB0030119
     RDKit          3D
Perulactone B
 75 79  0  0  0  0  0  0  0  0999 V2000
   -5.6067   -1.0015    1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7708   -0.8124    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894   -2.0274   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4414   -2.5562    0.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9542   -2.4534   -1.4053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9872   -1.5708   -1.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5556   -0.7637   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129    0.5360   -1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056    1.5592   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772    2.6652   -1.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516    1.2939    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828    0.3913    1.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450    2.5479    1.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    0.9587   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328   -0.2569   -0.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234    2.0678   -1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741    2.0987   -1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975    0.7941   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -0.2139   -1.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567    0.6691   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117    0.4677   -1.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543    0.3010   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1085   -0.2994   -0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5763   -0.4256   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8560   -1.8940   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179   -2.7609    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5676   -2.3345    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967   -3.1713    0.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -0.8834    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230   -0.3736    1.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -0.6297    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158   -0.8129    1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -0.7103    0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244    0.7036    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856    1.6259    1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804   -1.5712    1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4775   -1.5989    2.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5819   -0.0829    2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5074    0.0047   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4146   -0.8412   -2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142   -2.0875   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241   -1.4826   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862    1.0039   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200    0.3364   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615    2.0447    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8609    2.7228   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382   -0.6600    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361    0.6327    2.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175    0.7445    2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477    2.7814    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702   -0.8895   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    3.0733   -0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    1.9350   -2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218    2.8996   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    2.2523   -2.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609    0.0463   -2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549    1.5360   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    1.3951   -2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -0.4135   -2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3485    0.7137   -2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1277    0.0257   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8851    0.0866    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8505   -2.2523   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2314   -3.8122    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6591   -0.7275    2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917   -0.9113    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147    0.7194    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593   -1.4392   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   -0.1483    2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555   -1.8560    1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -1.4774    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735   -0.9371    1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675    1.1215    2.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194    1.7270    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425    2.6578    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7  2  1  0
 34 14  1  0
 34 18  1  0
 31 20  1  0
 29 23  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 35 73  1  0
 35 74  1  0
 35 75  1  0
M  END

  Mrv0541 05061305012D          

 35 39  0  0  0  0            999 V2000
   -0.4718    4.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    1.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862    0.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601    2.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    3.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210    2.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442    1.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324    3.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    1.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605    4.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240    2.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -0.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508    1.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513    2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 16  1  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  6  1  0  0  0  0
 18  8  2  0  0  0  0
 19 10  1  0  0  0  0
 20  9  1  0  0  0  0
 20 19  1  0  0  0  0
 21  7  1  0  0  0  0
 22 14  1  0  0  0  0
 23 16  1  0  0  0  0
 24  2  1  0  0  0  0
 24 11  1  0  0  0  0
 25  3  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26  4  1  0  0  0  0
 26 22  1  0  0  0  0
 27 12  1  0  0  0  0
 27 20  1  0  0  0  0
 27 24  1  0  0  0  0
 28 13  1  0  0  0  0
 28 24  1  0  0  0  0
 28 26  1  0  0  0  0
 29 21  2  0  0  0  0
 30 22  1  0  0  0  0
 31 23  2  0  0  0  0
 32 26  1  0  0  0  0
 33 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35 15  1  0  0  0  0
 35 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030119

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C(CC(O)C(C)(O)C2(O)CCC3(O)C4CC=C5CC=CC(=O)C5(C)C4CCC23C)COC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O7/c1-16-17(15-35-23(16)31)14-22(30)26(4,32)28(34)13-12-27(33)20-9-8-18-6-5-7-21(29)25(18,3)19(20)10-11-24(27,28)2/h5,7-8,16-17,19-20,22,30,32-34H,6,9-15H2,1-4H3

> <INCHI_KEY>
GRNQXNIWEPWACV-UHFFFAOYSA-N

> <FORMULA>
C28H40O7

> <MOLECULAR_WEIGHT>
488.613

> <EXACT_MASS>
488.277403634

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
52.70103679447351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(3-{11,14-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,7-dien-14-yl}-2,3-dihydroxybutyl)-3-methyloxolan-2-one

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.961742995333334

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.739846763433341

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.716502013898655

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2035428348795243

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
131.12469999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3-{11,14-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,7-dien-14-yl}-2,3-dihydroxybutyl)-3-methyloxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030119
     RDKit          3D
Perulactone B
 75 79  0  0  0  0  0  0  0  0999 V2000
   -5.6067   -1.0015    1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7708   -0.8124    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894   -2.0274   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4414   -2.5562    0.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9542   -2.4534   -1.4053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9872   -1.5708   -1.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5556   -0.7637   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129    0.5360   -1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056    1.5592   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772    2.6652   -1.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516    1.2939    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828    0.3913    1.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450    2.5479    1.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    0.9587   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328   -0.2569   -0.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234    2.0678   -1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741    2.0987   -1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975    0.7941   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -0.2139   -1.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567    0.6691   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117    0.4677   -1.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543    0.3010   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1085   -0.2994   -0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5763   -0.4256   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8560   -1.8940   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179   -2.7609    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5676   -2.3345    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967   -3.1713    0.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -0.8834    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230   -0.3736    1.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -0.6297    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158   -0.8129    1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -0.7103    0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244    0.7036    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856    1.6259    1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804   -1.5712    1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4775   -1.5989    2.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5819   -0.0829    2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5074    0.0047   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4146   -0.8412   -2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142   -2.0875   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241   -1.4826   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862    1.0039   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200    0.3364   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615    2.0447    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8609    2.7228   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382   -0.6600    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361    0.6327    2.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175    0.7445    2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477    2.7814    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702   -0.8895   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    3.0733   -0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    1.9350   -2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218    2.8996   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    2.2523   -2.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609    0.0463   -2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549    1.5360   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    1.3951   -2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -0.4135   -2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3485    0.7137   -2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1277    0.0257   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8851    0.0866    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8505   -2.2523   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2314   -3.8122    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6591   -0.7275    2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917   -0.9113    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147    0.7194    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593   -1.4392   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   -0.1483    2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555   -1.8560    1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -1.4774    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735   -0.9371    1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675    1.1215    2.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194    1.7270    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425    2.6578    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7  2  1  0
 34 14  1  0
 34 18  1  0
 31 20  1  0
 29 23  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 35 73  1  0
 35 74  1  0
 35 75  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      -0.881   7.783   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.286   3.405   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.908   0.979   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.112   4.522   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.849   4.318   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.886   6.617   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.533   5.118   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.083   2.995   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.420   6.744   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.503   2.399   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.985   0.406   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.480   3.667   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.143   2.062   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.220   8.060   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.098   3.820   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.355  -1.089   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.081   3.328   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.016   5.323   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5    6    7                                                       
CONECT    6    5   18                                                       
CONECT    7    5   21                                                       
CONECT    8    9   18                                                       
CONECT    9    8   20                                                       
CONECT   10   11   19                                                       
CONECT   11   10   24                                                       
CONECT   12   13   27                                                       
CONECT   13   12   28                                                       
CONECT   14   17   22                                                       
CONECT   15   17   35                                                       
CONECT   16    1   17   23                                                  
CONECT   17   14   15   16                                                  
CONECT   18    6    8   25                                                  
CONECT   19   10   20   25                                                  
CONECT   20    9   19   27                                                  
CONECT   21    7   25   29                                                  
CONECT   22   14   26   30                                                  
CONECT   23   16   31   35                                                  
CONECT   24    2   11   27   28                                             
CONECT   25    3   18   19   21                                             
CONECT   26    4   22   28   32                                             
CONECT   27   12   20   24   33                                             
CONECT   28   13   24   26   34                                             
CONECT   29   21                                                            
CONECT   30   22                                                            
CONECT   31   23                                                            
CONECT   32   26                                                            
CONECT   33   27                                                            
CONECT   34   28                                                            
CONECT   35   15   23                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0030119
HETATM    1  C1  UNL     1      -5.607  -1.002   1.701  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.771  -0.812   0.227  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.489  -2.027  -0.235  1.00  0.00           C  
HETATM    4  O1  UNL     1      -7.441  -2.556   0.381  1.00  0.00           O  
HETATM    5  O2  UNL     1      -5.954  -2.453  -1.405  1.00  0.00           O  
HETATM    6  C4  UNL     1      -4.987  -1.571  -1.856  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.556  -0.764  -0.603  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.013   0.536  -1.011  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.506   1.559  -0.109  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.177   2.665  -1.005  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.252   1.294   0.697  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.483   0.391   1.887  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.945   2.548   1.343  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.109   0.959  -0.142  1.00  0.00           C  
HETATM   15  O5  UNL     1      -1.433  -0.257  -0.807  1.00  0.00           O  
HETATM   16  C11 UNL     1      -0.823   2.068  -1.121  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.674   2.099  -1.334  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.098   0.794  -0.786  1.00  0.00           C  
HETATM   19  O6  UNL     1       0.788  -0.214  -1.670  1.00  0.00           O  
HETATM   20  C14 UNL     1       2.557   0.669  -0.510  1.00  0.00           C  
HETATM   21  C15 UNL     1       3.212   0.468  -1.893  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.654   0.301  -1.616  1.00  0.00           C  
HETATM   23  C17 UNL     1       5.108  -0.299  -0.562  1.00  0.00           C  
HETATM   24  C18 UNL     1       6.576  -0.426  -0.357  1.00  0.00           C  
HETATM   25  C19 UNL     1       6.856  -1.894  -0.197  1.00  0.00           C  
HETATM   26  C20 UNL     1       5.918  -2.761   0.197  1.00  0.00           C  
HETATM   27  C21 UNL     1       4.568  -2.335   0.495  1.00  0.00           C  
HETATM   28  O7  UNL     1       3.697  -3.171   0.768  1.00  0.00           O  
HETATM   29  C22 UNL     1       4.232  -0.883   0.470  1.00  0.00           C  
HETATM   30  C23 UNL     1       4.623  -0.374   1.866  1.00  0.00           C  
HETATM   31  C24 UNL     1       2.798  -0.630   0.185  1.00  0.00           C  
HETATM   32  C25 UNL     1       1.916  -0.813   1.406  1.00  0.00           C  
HETATM   33  C26 UNL     1       0.459  -0.710   0.958  1.00  0.00           C  
HETATM   34  C27 UNL     1       0.224   0.704   0.485  1.00  0.00           C  
HETATM   35  C28 UNL     1       0.686   1.626   1.534  1.00  0.00           C  
HETATM   36  H1  UNL     1      -4.680  -1.571   1.889  1.00  0.00           H  
HETATM   37  H2  UNL     1      -6.477  -1.599   2.078  1.00  0.00           H  
HETATM   38  H3  UNL     1      -5.582  -0.083   2.282  1.00  0.00           H  
HETATM   39  H4  UNL     1      -6.507   0.005  -0.009  1.00  0.00           H  
HETATM   40  H5  UNL     1      -5.415  -0.841  -2.593  1.00  0.00           H  
HETATM   41  H6  UNL     1      -4.114  -2.087  -2.284  1.00  0.00           H  
HETATM   42  H7  UNL     1      -3.824  -1.483  -0.134  1.00  0.00           H  
HETATM   43  H8  UNL     1      -4.886   1.004  -1.623  1.00  0.00           H  
HETATM   44  H9  UNL     1      -3.320   0.336  -1.896  1.00  0.00           H  
HETATM   45  H10 UNL     1      -4.261   2.045   0.542  1.00  0.00           H  
HETATM   46  H11 UNL     1      -3.861   2.723  -1.698  1.00  0.00           H  
HETATM   47  H12 UNL     1      -2.538  -0.660   1.675  1.00  0.00           H  
HETATM   48  H13 UNL     1      -1.736   0.633   2.710  1.00  0.00           H  
HETATM   49  H14 UNL     1      -3.417   0.745   2.358  1.00  0.00           H  
HETATM   50  H15 UNL     1      -2.748   2.781   1.867  1.00  0.00           H  
HETATM   51  H16 UNL     1      -1.570  -0.890  -0.079  1.00  0.00           H  
HETATM   52  H17 UNL     1      -1.063   3.073  -0.715  1.00  0.00           H  
HETATM   53  H18 UNL     1      -1.342   1.935  -2.095  1.00  0.00           H  
HETATM   54  H19 UNL     1       1.122   2.900  -0.690  1.00  0.00           H  
HETATM   55  H20 UNL     1       0.936   2.252  -2.402  1.00  0.00           H  
HETATM   56  H21 UNL     1       0.261   0.046  -2.445  1.00  0.00           H  
HETATM   57  H22 UNL     1       3.055   1.536  -0.094  1.00  0.00           H  
HETATM   58  H23 UNL     1       2.985   1.395  -2.461  1.00  0.00           H  
HETATM   59  H24 UNL     1       2.782  -0.414  -2.405  1.00  0.00           H  
HETATM   60  H25 UNL     1       5.349   0.714  -2.354  1.00  0.00           H  
HETATM   61  H26 UNL     1       7.128   0.026  -1.185  1.00  0.00           H  
HETATM   62  H27 UNL     1       6.885   0.087   0.594  1.00  0.00           H  
HETATM   63  H28 UNL     1       7.851  -2.252  -0.409  1.00  0.00           H  
HETATM   64  H29 UNL     1       6.231  -3.812   0.281  1.00  0.00           H  
HETATM   65  H30 UNL     1       5.659  -0.727   2.024  1.00  0.00           H  
HETATM   66  H31 UNL     1       3.992  -0.911   2.579  1.00  0.00           H  
HETATM   67  H32 UNL     1       4.515   0.719   1.888  1.00  0.00           H  
HETATM   68  H33 UNL     1       2.459  -1.439  -0.530  1.00  0.00           H  
HETATM   69  H34 UNL     1       2.136  -0.148   2.235  1.00  0.00           H  
HETATM   70  H35 UNL     1       2.055  -1.856   1.749  1.00  0.00           H  
HETATM   71  H36 UNL     1       0.290  -1.477   0.172  1.00  0.00           H  
HETATM   72  H37 UNL     1      -0.174  -0.937   1.824  1.00  0.00           H  
HETATM   73  H38 UNL     1       0.568   1.121   2.537  1.00  0.00           H  
HETATM   74  H39 UNL     1       1.819   1.727   1.501  1.00  0.00           H  
HETATM   75  H40 UNL     1       0.343   2.658   1.508  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    7   39
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   40   41
CONECT    7    8   42
CONECT    8    9   43   44
CONECT    9   10   11   45
CONECT   10   46
CONECT   11   12   13   14
CONECT   12   47   48   49
CONECT   13   50
CONECT   14   15   16   34
CONECT   15   51
CONECT   16   17   52   53
CONECT   17   18   54   55
CONECT   18   19   20   34
CONECT   19   56
CONECT   20   21   31   57
CONECT   21   22   58   59
CONECT   22   23   23   60
CONECT   23   24   29
CONECT   24   25   61   62
CONECT   25   26   26   63
CONECT   26   27   64
CONECT   27   28   28   29
CONECT   29   30   31
CONECT   30   65   66   67
CONECT   31   32   68
CONECT   32   33   69   70
CONECT   33   34   71   72
CONECT   34   35
CONECT   35   73   74   75
END

HMDB0030119
     RDKit          3D
Perulactone B
 75 79  0  0  0  0  0  0  0  0999 V2000
   -5.6067   -1.0015    1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7708   -0.8124    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894   -2.0274   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4414   -2.5562    0.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9542   -2.4534   -1.4053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9872   -1.5708   -1.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5556   -0.7637   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129    0.5360   -1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056    1.5592   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772    2.6652   -1.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516    1.2939    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828    0.3913    1.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450    2.5479    1.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    0.9587   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328   -0.2569   -0.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234    2.0678   -1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741    2.0987   -1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975    0.7941   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -0.2139   -1.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567    0.6691   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117    0.4677   -1.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543    0.3010   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1085   -0.2994   -0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5763   -0.4256   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8560   -1.8940   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179   -2.7609    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5676   -2.3345    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967   -3.1713    0.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -0.8834    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230   -0.3736    1.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -0.6297    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158   -0.8129    1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -0.7103    0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244    0.7036    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856    1.6259    1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804   -1.5712    1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4775   -1.5989    2.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5819   -0.0829    2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5074    0.0047   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4146   -0.8412   -2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142   -2.0875   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241   -1.4826   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862    1.0039   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200    0.3364   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615    2.0447    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8609    2.7228   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382   -0.6600    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361    0.6327    2.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175    0.7445    2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477    2.7814    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702   -0.8895   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    3.0733   -0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    1.9350   -2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218    2.8996   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    2.2523   -2.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609    0.0463   -2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549    1.5360   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    1.3951   -2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -0.4135   -2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3485    0.7137   -2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1277    0.0257   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8851    0.0866    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8505   -2.2523   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2314   -3.8122    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6591   -0.7275    2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917   -0.9113    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147    0.7194    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593   -1.4392   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   -0.1483    2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555   -1.8560    1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -1.4774    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735   -0.9371    1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675    1.1215    2.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194    1.7270    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425    2.6578    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7  2  1  0
 34 14  1  0
 34 18  1  0
 31 20  1  0
 29 23  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 35 73  1  0
 35 74  1  0
 35 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₄₀O₇

Average Molecular Weight

488.613

Monoisotopic Molecular Weight

488.277403634

IUPAC Name

4-(3-{11,14-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,7-dien-14-yl}-2,3-dihydroxybutyl)-3-methyloxolan-2-one

Traditional Name

4-(3-{11,14-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,7-dien-14-yl}-2,3-dihydroxybutyl)-3-methyloxolan-2-one

CAS Registry Number

85643-90-9

SMILES

CC1C(CC(O)C(C)(O)C2(O)CCC3(O)C4CC=C5CC=CC(=O)C5(C)C4CCC23C)COC1=O

InChI Identifier

InChI=1S/C28H40O7/c1-16-17(15-35-23(16)31)14-22(30)26(4,32)28(34)13-12-27(33)20-9-8-18-6-5-7-21(29)25(18,3)19(20)10-11-24(27,28)2/h5,7-8,16-17,19-20,22,30,32-34H,6,9-15H2,1-4H3

InChI Key

GRNQXNIWEPWACV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Tetrahydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Tetrahydroxy bile acid, alcohol, or derivatives
Cholestane-skeleton
22-hydroxysteroid
Steroid lactone
20-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
1-oxosteroid
Oxosteroid
17-hydroxysteroid
Cyclohexenone
Gamma butyrolactone
Tertiary alcohol
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0030119)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0030119)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030119)

Source

Endogenous

Endogenous (HMDB: HMDB0030119)

Plant

Plant (HMDB: HMDB0030119)

Animal

Animal (HMDB: HMDB0030119)

Exogenous

Food

Food (HMDB: HMDB0030119)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0030119)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030119)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030119)

Lipid metabolism pathway (HMDB: HMDB0030119)

Cellular process

Cell signaling (HMDB: HMDB0030119)

Biochemical process

Lipid transport (HMDB: HMDB0030119)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030119)

Molecular messenger

Signaling molecule (HMDB: HMDB0030119)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030119)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	217 - 218 °C	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	0.12 g/L	ALOGPS
logP	2.09	ALOGPS
logP	1.96	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.72	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	131.12 m³·mol⁻¹	ChemAxon
Polarizability	52.7 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	209.634	31661259
DarkChem	[M-H]-	202.532	31661259
DeepCCS	[M-2H]-	249.896	30932474
DeepCCS	[M+Na]+	225.442	30932474
AllCCS	[M+H]+	215.9	32859911
AllCCS	[M+H-H2O]+	214.0	32859911
AllCCS	[M+NH4]+	217.6	32859911
AllCCS	[M+Na]+	218.0	32859911
AllCCS	[M-H]-	217.0	32859911
AllCCS	[M+Na-2H]-	219.1	32859911
AllCCS	[M+HCOO]-	221.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Perulactone B	CC1C(CC(O)C(C)(O)C2(O)CCC3(O)C4CC=C5CC=CC(=O)C5(C)C4CCC23C)COC1=O	3924.3	Standard polar	33892256
Perulactone B	CC1C(CC(O)C(C)(O)C2(O)CCC3(O)C4CC=C5CC=CC(=O)C5(C)C4CCC23C)COC1=O	3822.5	Standard non polar	33892256
Perulactone B	CC1C(CC(O)C(C)(O)C2(O)CCC3(O)C4CC=C5CC=CC(=O)C5(C)C4CCC23C)COC1=O	4291.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Perulactone B,1TMS,isomer #1	CC1C(=O)OCC1CC(O[Si](C)(C)C)C(C)(O)C1(O)CCC2(O)C3CC=C4CC=CC(=O)C4(C)C3CCC21C	4270.8	Semi standard non polar	33892256
Perulactone B,1TMS,isomer #2	CC1C(=O)OCC1CC(O)C(C)(O[Si](C)(C)C)C1(O)CCC2(O)C3CC=C4CC=CC(=O)C4(C)C3CCC21C	4248.3	Semi standard non polar	33892256
Perulactone B,1TMS,isomer #3	CC1C(=O)OCC1CC(O)C(C)(O)C1(O[Si](C)(C)C)CCC2(O)C3CC=C4CC=CC(=O)C4(C)C3CCC21C	4263.1	Semi standard non polar	33892256
Perulactone B,1TMS,isomer #4	CC1C(=O)OCC1CC(O)C(C)(O)C1(O)CCC2(O[Si](C)(C)C)C3CC=C4CC=CC(=O)C4(C)C3CCC21C	4279.6	Semi standard non polar	33892256
Perulactone B,2TMS,isomer #1	CC1C(=O)OCC1CC(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1(O)CCC2(O)C3CC=C4CC=CC(=O)C4(C)C3CCC21C	4202.1	Semi standard non polar	33892256
Perulactone B,2TMS,isomer #2	CC1C(=O)OCC1CC(O[Si](C)(C)C)C(C)(O)C1(O[Si](C)(C)C)CCC2(O)C3CC=C4CC=CC(=O)C4(C)C3CCC21C	4226.4	Semi standard non polar	33892256
Perulactone B,2TMS,isomer #3	CC1C(=O)OCC1CC(O[Si](C)(C)C)C(C)(O)C1(O)CCC2(O[Si](C)(C)C)C3CC=C4CC=CC(=O)C4(C)C3CCC21C	4216.0	Semi standard non polar	33892256
Perulactone B,2TMS,isomer #4	CC1C(=O)OCC1CC(O)C(C)(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2(O)C3CC=C4CC=CC(=O)C4(C)C3CCC21C	4204.8	Semi standard non polar	33892256
Perulactone B,2TMS,isomer #5	CC1C(=O)OCC1CC(O)C(C)(O[Si](C)(C)C)C1(O)CCC2(O[Si](C)(C)C)C3CC=C4CC=CC(=O)C4(C)C3CCC21C	4186.5	Semi standard non polar	33892256
Perulactone B,2TMS,isomer #6	CC1C(=O)OCC1CC(O)C(C)(O)C1(O[Si](C)(C)C)CCC2(O[Si](C)(C)C)C3CC=C4CC=CC(=O)C4(C)C3CCC21C	4211.2	Semi standard non polar	33892256
Perulactone B,3TMS,isomer #1	CC1C(=O)OCC1CC(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2(O)C3CC=C4CC=CC(=O)C4(C)C3CCC21C	4166.7	Semi standard non polar	33892256
Perulactone B,3TMS,isomer #2	CC1C(=O)OCC1CC(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1(O)CCC2(O[Si](C)(C)C)C3CC=C4CC=CC(=O)C4(C)C3CCC21C	4116.8	Semi standard non polar	33892256
Perulactone B,3TMS,isomer #3	CC1C(=O)OCC1CC(O[Si](C)(C)C)C(C)(O)C1(O[Si](C)(C)C)CCC2(O[Si](C)(C)C)C3CC=C4CC=CC(=O)C4(C)C3CCC21C	4127.0	Semi standard non polar	33892256
Perulactone B,3TMS,isomer #4	CC1C(=O)OCC1CC(O)C(C)(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2(O[Si](C)(C)C)C3CC=C4CC=CC(=O)C4(C)C3CCC21C	4126.1	Semi standard non polar	33892256
Perulactone B,4TMS,isomer #1	CC1C(=O)OCC1CC(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2(O[Si](C)(C)C)C3CC=C4CC=CC(=O)C4(C)C3CCC21C	4074.2	Semi standard non polar	33892256
Perulactone B,1TBDMS,isomer #1	CC1C(=O)OCC1CC(O[Si](C)(C)C(C)(C)C)C(C)(O)C1(O)CCC2(O)C3CC=C4CC=CC(=O)C4(C)C3CCC21C	4521.9	Semi standard non polar	33892256
Perulactone B,1TBDMS,isomer #2	CC1C(=O)OCC1CC(O)C(C)(O[Si](C)(C)C(C)(C)C)C1(O)CCC2(O)C3CC=C4CC=CC(=O)C4(C)C3CCC21C	4490.5	Semi standard non polar	33892256
Perulactone B,1TBDMS,isomer #3	CC1C(=O)OCC1CC(O)C(C)(O)C1(O[Si](C)(C)C(C)(C)C)CCC2(O)C3CC=C4CC=CC(=O)C4(C)C3CCC21C	4495.0	Semi standard non polar	33892256
Perulactone B,1TBDMS,isomer #4	CC1C(=O)OCC1CC(O)C(C)(O)C1(O)CCC2(O[Si](C)(C)C(C)(C)C)C3CC=C4CC=CC(=O)C4(C)C3CCC21C	4511.5	Semi standard non polar	33892256
Perulactone B,2TBDMS,isomer #1	CC1C(=O)OCC1CC(O[Si](C)(C)C(C)(C)C)C(C)(O[Si](C)(C)C(C)(C)C)C1(O)CCC2(O)C3CC=C4CC=CC(=O)C4(C)C3CCC21C	4694.7	Semi standard non polar	33892256
Perulactone B,2TBDMS,isomer #2	CC1C(=O)OCC1CC(O[Si](C)(C)C(C)(C)C)C(C)(O)C1(O[Si](C)(C)C(C)(C)C)CCC2(O)C3CC=C4CC=CC(=O)C4(C)C3CCC21C	4702.9	Semi standard non polar	33892256
Perulactone B,2TBDMS,isomer #3	CC1C(=O)OCC1CC(O[Si](C)(C)C(C)(C)C)C(C)(O)C1(O)CCC2(O[Si](C)(C)C(C)(C)C)C3CC=C4CC=CC(=O)C4(C)C3CCC21C	4694.3	Semi standard non polar	33892256
Perulactone B,2TBDMS,isomer #4	CC1C(=O)OCC1CC(O)C(C)(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2(O)C3CC=C4CC=CC(=O)C4(C)C3CCC21C	4683.0	Semi standard non polar	33892256
Perulactone B,2TBDMS,isomer #5	CC1C(=O)OCC1CC(O)C(C)(O[Si](C)(C)C(C)(C)C)C1(O)CCC2(O[Si](C)(C)C(C)(C)C)C3CC=C4CC=CC(=O)C4(C)C3CCC21C	4654.6	Semi standard non polar	33892256
Perulactone B,2TBDMS,isomer #6	CC1C(=O)OCC1CC(O)C(C)(O)C1(O[Si](C)(C)C(C)(C)C)CCC2(O[Si](C)(C)C(C)(C)C)C3CC=C4CC=CC(=O)C4(C)C3CCC21C	4665.5	Semi standard non polar	33892256
Perulactone B,3TBDMS,isomer #1	CC1C(=O)OCC1CC(O[Si](C)(C)C(C)(C)C)C(C)(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2(O)C3CC=C4CC=CC(=O)C4(C)C3CCC21C	4881.7	Semi standard non polar	33892256
Perulactone B,3TBDMS,isomer #2	CC1C(=O)OCC1CC(O[Si](C)(C)C(C)(C)C)C(C)(O[Si](C)(C)C(C)(C)C)C1(O)CCC2(O[Si](C)(C)C(C)(C)C)C3CC=C4CC=CC(=O)C4(C)C3CCC21C	4833.5	Semi standard non polar	33892256
Perulactone B,3TBDMS,isomer #3	CC1C(=O)OCC1CC(O[Si](C)(C)C(C)(C)C)C(C)(O)C1(O[Si](C)(C)C(C)(C)C)CCC2(O[Si](C)(C)C(C)(C)C)C3CC=C4CC=CC(=O)C4(C)C3CCC21C	4836.3	Semi standard non polar	33892256
Perulactone B,3TBDMS,isomer #4	CC1C(=O)OCC1CC(O)C(C)(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2(O[Si](C)(C)C(C)(C)C)C3CC=C4CC=CC(=O)C4(C)C3CCC21C	4829.4	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 - Perulactone B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ukc-3449300000-70b1be7a232c123098f0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perulactone B GC-MS (2 TMS) - 70eV, Positive	splash10-014i-2578419000-19494dc41e708af84168	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perulactone B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perulactone B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Perulactone B 10V, Positive-QTOF	splash10-00dr-0102900000-eedb9a1e66f056696d46	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perulactone B 20V, Positive-QTOF	splash10-0wc0-2229700000-24584609fff389de3492	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perulactone B 40V, Positive-QTOF	splash10-1009-5392000000-9d507aee319e7c6a4531	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perulactone B 10V, Negative-QTOF	splash10-000i-0104900000-70156b519767399a4839	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perulactone B 20V, Negative-QTOF	splash10-0fs9-2944200000-467b7d66e00a48512656	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perulactone B 40V, Negative-QTOF	splash10-0kmi-7914000000-74d4667beb05a124781d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perulactone B 10V, Negative-QTOF	splash10-000i-0006900000-d810ae3d3ccc434f88af	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perulactone B 20V, Negative-QTOF	splash10-002r-0017900000-aad34d4b1a131d700bf0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perulactone B 40V, Negative-QTOF	splash10-00g0-8904100000-fb2fd471bbb4c728d060	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perulactone B 10V, Positive-QTOF	splash10-0079-0001900000-cb436091571a9037de51	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perulactone B 20V, Positive-QTOF	splash10-004i-2619800000-08df466a341caebf4701	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perulactone B 40V, Positive-QTOF	splash10-0a4l-9751000000-3c34921e0b4a320446e3	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB001920

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750961

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 Perulactone B (HMDB0030119)

MOL for HMDB0030119 (Perulactone B)

3D MOL for HMDB0030119 (Perulactone B)

3D SDF for HMDB0030119 (Perulactone B)

3D-SDF for HMDB0030119 (Perulactone B)

PDB for HMDB0030119 (Perulactone B)

3D PDB for HMDB0030119 (Perulactone B)

SMILES for HMDB0030119 (Perulactone B)

INCHI for HMDB0030119 (Perulactone B)

Structure for HMDB0030119 (Perulactone B)

3D Structure for HMDB0030119 (Perulactone B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra