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 19:22:50 UTC

Update Date

2022-03-07 02:54:08 UTC

HMDB ID

HMDB0034525

Secondary Accession Numbers

HMDB34525

Metabolite Identification

Common Name

Barringtogenol C

Description

Barringtogenol C, also known as theasapogenol b, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Barringtogenol C.

Structure

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

  Mrv0541 05061307522D          

 35 39  0  0  0  0            999 V2000
    5.4587    3.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5193    3.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1718   -1.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -1.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    1.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439    0.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5601   -0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    1.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311    1.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311   -1.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877    0.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022    0.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456   -0.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745    2.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745    0.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7034    1.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5601    1.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745    1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167   -0.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311    0.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877   -0.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9890    0.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7035    2.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7035    1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9890    3.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022   -1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5601    0.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9890    1.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    1.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -1.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7035    0.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    3.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5240    1.9176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 17  8  2  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 20  9  1  0  0  0  0
 21 11  1  0  0  0  0
 22 15  1  0  0  0  0
 24 23  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 14  1  0  0  0  0
 25 23  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 19  1  0  0  0  0
 26 21  1  0  0  0  0
 27  5  1  0  0  0  0
 27 12  1  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28  6  1  0  0  0  0
 28 13  1  0  0  0  0
 28 20  1  0  0  0  0
 29  7  1  0  0  0  0
 29 15  1  0  0  0  0
 29 17  1  0  0  0  0
 29 28  1  0  0  0  0
 30 16  1  0  0  0  0
 30 18  1  0  0  0  0
 30 22  1  0  0  0  0
 30 24  1  0  0  0  0
 31 16  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
M  END

HMDB0034525
     RDKit          3D
Barringtogenol C
 85 89  0  0  0  0  0  0  0  0999 V2000
   -5.4083   -2.1009    1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8711   -0.8780    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6850   -0.8058   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460   -1.2633    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181   -0.2092   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -0.5833   -0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441   -1.6693   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5687   -2.1772   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637   -1.1734   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947   -0.5825    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538   -0.1124    1.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585   -1.6828    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4706   -2.0270    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017   -0.8514    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1391   -0.9002   -0.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988    0.4640    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200    0.8928    2.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5107    1.4773   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035    0.5029    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625    0.4764   -1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.8500   -1.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551   -0.2522   -1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -1.1222   -2.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145    0.3173   -1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017    0.6014   -2.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868    1.6236   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717    1.7267    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820    3.1103    0.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054    1.1502    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121    2.1315   -0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880    2.4358   -1.8801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846    0.9946    1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109    0.5217    2.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115    0.3213    1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8914    1.1534    1.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4859   -2.2337    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2040   -1.9507    2.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9008   -3.0234    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6998   -0.3480   -0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2048   -0.3472   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9399   -1.8562   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960   -1.4271    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -2.1983   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869   -0.1665   -1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6157   -2.2997    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -3.0891   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915   -2.6082    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -1.8399   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856   -0.3869    1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061   -0.5260    2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846    0.9939    1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7253   -2.6087    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002   -1.2918    2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623   -2.8709    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420   -2.4252   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1206   -0.9754    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255   -1.4694   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    1.0723    2.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3778    1.8700    2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4430    0.1756    2.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    1.0207   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029    1.7285    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876    2.4222   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774    1.4771    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625    1.2841   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -0.5100   -1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963    0.9287   -3.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941    1.8685   -1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819   -1.4421   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -0.6700   -3.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -2.0918   -2.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091    0.0759   -2.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849    0.4118   -3.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962    1.7152   -2.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    1.8673   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873    2.4667   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456    1.3350    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849    3.4410    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780    3.1329   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7736    1.8177   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617    3.3806   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945    2.0656    1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036    0.8684    3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9548   -0.0800    2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6651    0.9560    1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  2  1  0
 29  5  1  0
 24  6  1  0
 22  9  1  0
 19 10  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 23 69  1  0
 23 70  1  0
 23 71  1  0
 25 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 28 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 33 83  1  0
 34 84  1  0
 35 85  1  0
M  END

  Mrv0541 05061307522D          

 35 39  0  0  0  0            999 V2000
    5.4587    3.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5193    3.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1718   -1.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -1.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    1.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439    0.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5601   -0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    1.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311    1.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311   -1.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877    0.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022    0.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456   -0.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745    2.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745    0.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7034    1.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5601    1.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745    1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167   -0.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311    0.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877   -0.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9890    0.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7035    2.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7035    1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9890    3.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022   -1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5601    0.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9890    1.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    1.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -1.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7035    0.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    3.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5240    1.9176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 17  8  2  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 20  9  1  0  0  0  0
 21 11  1  0  0  0  0
 22 15  1  0  0  0  0
 24 23  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 14  1  0  0  0  0
 25 23  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 19  1  0  0  0  0
 26 21  1  0  0  0  0
 27  5  1  0  0  0  0
 27 12  1  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28  6  1  0  0  0  0
 28 13  1  0  0  0  0
 28 20  1  0  0  0  0
 29  7  1  0  0  0  0
 29 15  1  0  0  0  0
 29 17  1  0  0  0  0
 29 28  1  0  0  0  0
 30 16  1  0  0  0  0
 30 18  1  0  0  0  0
 30 22  1  0  0  0  0
 30 24  1  0  0  0  0
 31 16  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034525

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-24,31-35H,9-16H2,1-7H3

> <INCHI_KEY>
AYDKOFQQBHRXEW-UHFFFAOYSA-N

> <FORMULA>
C30H50O5

> <MOLECULAR_WEIGHT>
490.715

> <EXACT_MASS>
490.36582471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
57.63231079685188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,4,5,10-tetrol

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
2.7417513966666665

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.301175295137991

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.316977398747767

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218782716175

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
137.92049999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,4,5,10-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034525
     RDKit          3D
Barringtogenol C
 85 89  0  0  0  0  0  0  0  0999 V2000
   -5.4083   -2.1009    1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8711   -0.8780    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6850   -0.8058   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460   -1.2633    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181   -0.2092   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -0.5833   -0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441   -1.6693   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5687   -2.1772   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637   -1.1734   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947   -0.5825    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538   -0.1124    1.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585   -1.6828    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4706   -2.0270    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017   -0.8514    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1391   -0.9002   -0.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988    0.4640    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200    0.8928    2.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5107    1.4773   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035    0.5029    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625    0.4764   -1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.8500   -1.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551   -0.2522   -1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -1.1222   -2.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145    0.3173   -1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017    0.6014   -2.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868    1.6236   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717    1.7267    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820    3.1103    0.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054    1.1502    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121    2.1315   -0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880    2.4358   -1.8801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846    0.9946    1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109    0.5217    2.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115    0.3213    1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8914    1.1534    1.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4859   -2.2337    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2040   -1.9507    2.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9008   -3.0234    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6998   -0.3480   -0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2048   -0.3472   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9399   -1.8562   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960   -1.4271    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -2.1983   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869   -0.1665   -1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6157   -2.2997    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -3.0891   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915   -2.6082    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -1.8399   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856   -0.3869    1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061   -0.5260    2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846    0.9939    1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7253   -2.6087    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002   -1.2918    2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623   -2.8709    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420   -2.4252   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1206   -0.9754    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255   -1.4694   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    1.0723    2.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3778    1.8700    2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4430    0.1756    2.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    1.0207   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029    1.7285    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876    2.4222   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774    1.4771    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625    1.2841   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -0.5100   -1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963    0.9287   -3.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941    1.8685   -1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819   -1.4421   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -0.6700   -3.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -2.0918   -2.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091    0.0759   -2.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849    0.4118   -3.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962    1.7152   -2.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    1.8673   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873    2.4667   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456    1.3350    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849    3.4410    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780    3.1329   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7736    1.8177   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617    3.3806   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945    2.0656    1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036    0.8684    3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9548   -0.0800    2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6651    0.9560    1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  2  1  0
 29  5  1  0
 24  6  1  0
 22  9  1  0
 19 10  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 23 69  1  0
 23 70  1  0
 23 71  1  0
 25 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 28 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 33 83  1  0
 34 84  1  0
 35 85  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      10.190   6.908   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.169   6.908   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.187  -3.151   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.167  -3.151   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.511   1.879   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.175   1.824   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.512  -0.432   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.178   3.419   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.845   2.649   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.845  -1.971   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.844   0.339   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.177   1.109   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.178  -1.201   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.846   4.959   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.846   0.339   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.513   1.879   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.512   2.648   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.846   3.418   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.511  -1.202   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.845   1.108   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.844  -1.202   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.179   1.109   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.513   4.958   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.513   3.418   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.179   5.729   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.177  -1.972   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.511   0.338   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.178   0.338   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.512   1.108   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.179   2.648   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.847   2.649   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.510  -1.972   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      12.513   0.339   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      13.847   5.728   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      14.045   3.580   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8    9   17                                                       
CONECT    9    8   20                                                       
CONECT   10   13   19                                                       
CONECT   11   12   21                                                       
CONECT   12   11   27                                                       
CONECT   13   10   28                                                       
CONECT   14   18   25                                                       
CONECT   15   22   29                                                       
CONECT   16   30   31                                                       
CONECT   17    8   18   29                                                  
CONECT   18   14   17   30                                                  
CONECT   19   10   26   27                                                  
CONECT   20    9   27   28                                                  
CONECT   21   11   26   32                                                  
CONECT   22   15   30   33                                                  
CONECT   23   24   25   34                                                  
CONECT   24   23   30   35                                                  
CONECT   25    1    2   14   23                                             
CONECT   26    3    4   19   21                                             
CONECT   27    5   12   19   20                                             
CONECT   28    6   13   20   29                                             
CONECT   29    7   15   17   28                                             
CONECT   30   16   18   22   24                                             
CONECT   31   16                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0034525
HETATM    1  C1  UNL     1      -5.408  -2.101   1.362  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.871  -0.878   0.577  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.685  -0.806  -0.653  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.446  -1.263   0.239  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.718  -0.209  -0.550  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.249  -0.583  -0.610  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.844  -1.669  -0.042  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.569  -2.177  -0.004  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.564  -1.173  -0.457  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.395  -0.582   0.636  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.554  -0.112   1.799  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.259  -1.683   1.228  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.471  -2.027   0.452  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.402  -0.851   0.438  1.00  0.00           C  
HETATM   15  O1  UNL     1       6.139  -0.900  -0.743  1.00  0.00           O  
HETATM   16  C15 UNL     1       4.699   0.464   0.641  1.00  0.00           C  
HETATM   17  C16 UNL     1       4.820   0.893   2.085  1.00  0.00           C  
HETATM   18  C17 UNL     1       5.511   1.477  -0.171  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.304   0.503   0.129  1.00  0.00           C  
HETATM   20  C19 UNL     1       3.362   0.476  -1.404  1.00  0.00           C  
HETATM   21  C20 UNL     1       1.994   0.850  -1.892  1.00  0.00           C  
HETATM   22  C21 UNL     1       1.055  -0.252  -1.519  1.00  0.00           C  
HETATM   23  C22 UNL     1       0.929  -1.122  -2.806  1.00  0.00           C  
HETATM   24  C23 UNL     1      -0.314   0.317  -1.318  1.00  0.00           C  
HETATM   25  C24 UNL     1      -0.902   0.601  -2.702  1.00  0.00           C  
HETATM   26  C25 UNL     1      -0.387   1.624  -0.568  1.00  0.00           C  
HETATM   27  C26 UNL     1      -1.472   1.727   0.438  1.00  0.00           C  
HETATM   28  O2  UNL     1      -1.682   3.110   0.663  1.00  0.00           O  
HETATM   29  C27 UNL     1      -2.805   1.150   0.120  1.00  0.00           C  
HETATM   30  C28 UNL     1      -3.712   2.132  -0.593  1.00  0.00           C  
HETATM   31  O3  UNL     1      -3.388   2.436  -1.880  1.00  0.00           O  
HETATM   32  C29 UNL     1      -3.485   0.995   1.507  1.00  0.00           C  
HETATM   33  O4  UNL     1      -2.611   0.522   2.457  1.00  0.00           O  
HETATM   34  C30 UNL     1      -4.812   0.321   1.451  1.00  0.00           C  
HETATM   35  O5  UNL     1      -5.891   1.153   1.271  1.00  0.00           O  
HETATM   36  H1  UNL     1      -6.486  -2.234   1.169  1.00  0.00           H  
HETATM   37  H2  UNL     1      -5.204  -1.951   2.437  1.00  0.00           H  
HETATM   38  H3  UNL     1      -4.901  -3.023   1.042  1.00  0.00           H  
HETATM   39  H4  UNL     1      -6.700  -0.348  -0.460  1.00  0.00           H  
HETATM   40  H5  UNL     1      -5.205  -0.347  -1.531  1.00  0.00           H  
HETATM   41  H6  UNL     1      -5.940  -1.856  -0.978  1.00  0.00           H  
HETATM   42  H7  UNL     1      -2.996  -1.427   1.269  1.00  0.00           H  
HETATM   43  H8  UNL     1      -3.432  -2.198  -0.313  1.00  0.00           H  
HETATM   44  H9  UNL     1      -3.187  -0.166  -1.535  1.00  0.00           H  
HETATM   45  H10 UNL     1      -1.616  -2.300   0.453  1.00  0.00           H  
HETATM   46  H11 UNL     1       0.528  -3.089  -0.667  1.00  0.00           H  
HETATM   47  H12 UNL     1       0.792  -2.608   1.000  1.00  0.00           H  
HETATM   48  H13 UNL     1       2.332  -1.840  -1.019  1.00  0.00           H  
HETATM   49  H14 UNL     1       0.486  -0.387   1.686  1.00  0.00           H  
HETATM   50  H15 UNL     1       1.906  -0.526   2.789  1.00  0.00           H  
HETATM   51  H16 UNL     1       1.585   0.994   1.852  1.00  0.00           H  
HETATM   52  H17 UNL     1       2.725  -2.609   1.463  1.00  0.00           H  
HETATM   53  H18 UNL     1       3.600  -1.292   2.218  1.00  0.00           H  
HETATM   54  H19 UNL     1       4.962  -2.871   1.032  1.00  0.00           H  
HETATM   55  H20 UNL     1       4.342  -2.425  -0.548  1.00  0.00           H  
HETATM   56  H21 UNL     1       6.121  -0.975   1.272  1.00  0.00           H  
HETATM   57  H22 UNL     1       6.926  -1.469  -0.689  1.00  0.00           H  
HETATM   58  H23 UNL     1       3.842   1.072   2.520  1.00  0.00           H  
HETATM   59  H24 UNL     1       5.378   1.870   2.199  1.00  0.00           H  
HETATM   60  H25 UNL     1       5.443   0.176   2.676  1.00  0.00           H  
HETATM   61  H26 UNL     1       5.957   1.021  -1.077  1.00  0.00           H  
HETATM   62  H27 UNL     1       6.403   1.729   0.476  1.00  0.00           H  
HETATM   63  H28 UNL     1       4.988   2.422  -0.325  1.00  0.00           H  
HETATM   64  H29 UNL     1       2.877   1.477   0.378  1.00  0.00           H  
HETATM   65  H30 UNL     1       4.062   1.284  -1.731  1.00  0.00           H  
HETATM   66  H31 UNL     1       3.663  -0.510  -1.743  1.00  0.00           H  
HETATM   67  H32 UNL     1       2.096   0.929  -3.010  1.00  0.00           H  
HETATM   68  H33 UNL     1       1.694   1.869  -1.589  1.00  0.00           H  
HETATM   69  H34 UNL     1      -0.082  -1.442  -3.002  1.00  0.00           H  
HETATM   70  H35 UNL     1       1.388  -0.670  -3.673  1.00  0.00           H  
HETATM   71  H36 UNL     1       1.497  -2.092  -2.595  1.00  0.00           H  
HETATM   72  H37 UNL     1      -1.809   0.076  -2.933  1.00  0.00           H  
HETATM   73  H38 UNL     1      -0.185   0.412  -3.529  1.00  0.00           H  
HETATM   74  H39 UNL     1      -1.096   1.715  -2.828  1.00  0.00           H  
HETATM   75  H40 UNL     1       0.552   1.867  -0.037  1.00  0.00           H  
HETATM   76  H41 UNL     1      -0.487   2.467  -1.309  1.00  0.00           H  
HETATM   77  H42 UNL     1      -1.146   1.335   1.439  1.00  0.00           H  
HETATM   78  H43 UNL     1      -1.085   3.441   1.389  1.00  0.00           H  
HETATM   79  H44 UNL     1      -3.678   3.133  -0.044  1.00  0.00           H  
HETATM   80  H45 UNL     1      -4.774   1.818  -0.573  1.00  0.00           H  
HETATM   81  H46 UNL     1      -3.362   3.381  -2.113  1.00  0.00           H  
HETATM   82  H47 UNL     1      -3.695   2.066   1.813  1.00  0.00           H  
HETATM   83  H48 UNL     1      -2.804   0.868   3.351  1.00  0.00           H  
HETATM   84  H49 UNL     1      -4.955  -0.080   2.517  1.00  0.00           H  
HETATM   85  H50 UNL     1      -6.665   0.956   1.829  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4   34
CONECT    3   39   40   41
CONECT    4    5   42   43
CONECT    5    6   29   44
CONECT    6    7    7   24
CONECT    7    8   45
CONECT    8    9   46   47
CONECT    9   10   22   48
CONECT   10   11   12   19
CONECT   11   49   50   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   16   56
CONECT   15   57
CONECT   16   17   18   19
CONECT   17   58   59   60
CONECT   18   61   62   63
CONECT   19   20   64
CONECT   20   21   65   66
CONECT   21   22   67   68
CONECT   22   23   24
CONECT   23   69   70   71
CONECT   24   25   26
CONECT   25   72   73   74
CONECT   26   27   75   76
CONECT   27   28   29   77
CONECT   28   78
CONECT   29   30   32
CONECT   30   31   79   80
CONECT   31   81
CONECT   32   33   34   82
CONECT   33   83
CONECT   34   35   84
CONECT   35   85
END

HMDB0034525
     RDKit          3D
Barringtogenol C
 85 89  0  0  0  0  0  0  0  0999 V2000
   -5.4083   -2.1009    1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8711   -0.8780    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6850   -0.8058   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460   -1.2633    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181   -0.2092   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -0.5833   -0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441   -1.6693   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5687   -2.1772   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637   -1.1734   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947   -0.5825    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538   -0.1124    1.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585   -1.6828    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4706   -2.0270    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017   -0.8514    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1391   -0.9002   -0.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988    0.4640    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200    0.8928    2.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5107    1.4773   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035    0.5029    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625    0.4764   -1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.8500   -1.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551   -0.2522   -1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -1.1222   -2.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145    0.3173   -1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017    0.6014   -2.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868    1.6236   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717    1.7267    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820    3.1103    0.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054    1.1502    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121    2.1315   -0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880    2.4358   -1.8801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846    0.9946    1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109    0.5217    2.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115    0.3213    1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8914    1.1534    1.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4859   -2.2337    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2040   -1.9507    2.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9008   -3.0234    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6998   -0.3480   -0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2048   -0.3472   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9399   -1.8562   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960   -1.4271    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -2.1983   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869   -0.1665   -1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6157   -2.2997    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -3.0891   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915   -2.6082    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -1.8399   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856   -0.3869    1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061   -0.5260    2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846    0.9939    1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7253   -2.6087    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002   -1.2918    2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623   -2.8709    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420   -2.4252   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1206   -0.9754    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255   -1.4694   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    1.0723    2.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3778    1.8700    2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4430    0.1756    2.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    1.0207   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029    1.7285    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876    2.4222   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774    1.4771    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625    1.2841   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -0.5100   -1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963    0.9287   -3.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941    1.8685   -1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819   -1.4421   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -0.6700   -3.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -2.0918   -2.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091    0.0759   -2.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849    0.4118   -3.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962    1.7152   -2.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    1.8673   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873    2.4667   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456    1.3350    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849    3.4410    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780    3.1329   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7736    1.8177   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617    3.3806   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945    2.0656    1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036    0.8684    3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9548   -0.0800    2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6651    0.9560    1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  2  1  0
 29  5  1  0
 24  6  1  0
 22  9  1  0
 19 10  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 23 69  1  0
 23 70  1  0
 23 71  1  0
 25 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 28 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 33 83  1  0
 34 84  1  0
 35 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
22-O-Acetyl-21-O-(4'-O-angeloyl)-beta-D-fucopyranosyl theasapogenol b	MeSH
Theasapogenol b	MeSH
Acutangenol b	HMDB
Aescinidin	HMDB
Barrigenol R2	HMDB
Careyagenol a	HMDB
Escinidin	HMDB
Giganteumgenin m	HMDB
Jegosapogenol	HMDB
Jegosapogenol a	HMDB
Olean-12-ene-3beta,16alpha,21beta,22alpha,28-pentol	HMDB
Proschiwalligenin PB1	HMDB
Saniculagenin D	HMDB

Chemical Formula

C₃₀H₅₀O₅

Average Molecular Weight

490.715

Monoisotopic Molecular Weight

490.36582471

IUPAC Name

4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,4,5,10-tetrol

Traditional Name

4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,4,5,10-tetrol

CAS Registry Number

13844-01-4

SMILES

CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O

InChI Identifier

InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-24,31-35H,9-16H2,1-7H3

InChI Key

AYDKOFQQBHRXEW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclic alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034525)

Source

Endogenous

Endogenous (HMDB: HMDB0034525)

Plant

Plant (HMDB: HMDB0034525)

Animal

Animal (HMDB: HMDB0034525)

Exogenous

Food

Food (HMDB: HMDB0034525)

Tea

Exogenous (HMDB: HMDB0034525)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034525)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034525)

Lipid metabolism pathway (HMDB: HMDB0034525)

Cellular process

Cell signaling (HMDB: HMDB0034525)

Biochemical process

Lipid transport (HMDB: HMDB0034525)

Role

Biological role

Energy source (HMDB: HMDB0034525)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034525)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	302 - 308 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.11 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.032 g/L	ALOGPS
logP	3.77	ALOGPS
logP	2.74	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	13.32	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	101.15 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	137.92 m³·mol⁻¹	ChemAxon
Polarizability	57.63 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]+	207.646	31661259
DarkChem	[M-H]-	201.447	31661259
DeepCCS	[M+H]+	222.839	30932474
DeepCCS	[M-H]-	220.481	30932474
DeepCCS	[M-2H]-	253.366	30932474
DeepCCS	[M+Na]+	228.932	30932474
AllCCS	[M+H]+	220.3	32859911
AllCCS	[M+H-H2O]+	218.8	32859911
AllCCS	[M+NH4]+	221.6	32859911
AllCCS	[M+Na]+	222.0	32859911
AllCCS	[M-H]-	212.7	32859911
AllCCS	[M+Na-2H]-	215.2	32859911
AllCCS	[M+HCOO]-	218.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Barringtogenol C	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O	2845.4	Standard polar	33892256
Barringtogenol C	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O	3225.1	Standard non polar	33892256
Barringtogenol C	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O	4321.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Barringtogenol C,1TMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O	4189.4	Semi standard non polar	33892256
Barringtogenol C,1TMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO)C(O)C1O	4181.4	Semi standard non polar	33892256
Barringtogenol C,1TMS,isomer #3	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C)C(O)C1O	4161.0	Semi standard non polar	33892256
Barringtogenol C,1TMS,isomer #4	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O[Si](C)(C)C)C1O	4164.3	Semi standard non polar	33892256
Barringtogenol C,1TMS,isomer #5	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O[Si](C)(C)C	4194.5	Semi standard non polar	33892256
Barringtogenol C,2TMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO)C(O)C1O	4239.0	Semi standard non polar	33892256
Barringtogenol C,2TMS,isomer #10	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4232.7	Semi standard non polar	33892256
Barringtogenol C,2TMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C)C(O)C1O	4234.7	Semi standard non polar	33892256
Barringtogenol C,2TMS,isomer #3	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O[Si](C)(C)C)C1O	4176.5	Semi standard non polar	33892256
Barringtogenol C,2TMS,isomer #4	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O[Si](C)(C)C	4244.4	Semi standard non polar	33892256
Barringtogenol C,2TMS,isomer #5	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O	4222.7	Semi standard non polar	33892256
Barringtogenol C,2TMS,isomer #6	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO)C(O[Si](C)(C)C)C1O	4165.3	Semi standard non polar	33892256
Barringtogenol C,2TMS,isomer #7	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO)C(O)C1O[Si](C)(C)C	4228.9	Semi standard non polar	33892256
Barringtogenol C,2TMS,isomer #8	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4196.4	Semi standard non polar	33892256
Barringtogenol C,2TMS,isomer #9	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4243.1	Semi standard non polar	33892256
Barringtogenol C,3TMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O	4184.7	Semi standard non polar	33892256
Barringtogenol C,3TMS,isomer #10	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4215.8	Semi standard non polar	33892256
Barringtogenol C,3TMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO)C(O[Si](C)(C)C)C1O	4049.6	Semi standard non polar	33892256
Barringtogenol C,3TMS,isomer #3	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO)C(O)C1O[Si](C)(C)C	4148.4	Semi standard non polar	33892256
Barringtogenol C,3TMS,isomer #4	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4113.1	Semi standard non polar	33892256
Barringtogenol C,3TMS,isomer #5	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4185.6	Semi standard non polar	33892256
Barringtogenol C,3TMS,isomer #6	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4161.4	Semi standard non polar	33892256
Barringtogenol C,3TMS,isomer #7	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4115.8	Semi standard non polar	33892256
Barringtogenol C,3TMS,isomer #8	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4179.6	Semi standard non polar	33892256
Barringtogenol C,3TMS,isomer #9	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4139.4	Semi standard non polar	33892256
Barringtogenol C,4TMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4006.1	Semi standard non polar	33892256
Barringtogenol C,4TMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4072.8	Semi standard non polar	33892256
Barringtogenol C,4TMS,isomer #3	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4034.4	Semi standard non polar	33892256
Barringtogenol C,4TMS,isomer #4	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4090.1	Semi standard non polar	33892256
Barringtogenol C,4TMS,isomer #5	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4071.1	Semi standard non polar	33892256
Barringtogenol C,5TMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3977.9	Semi standard non polar	33892256
Barringtogenol C,1TBDMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O	4412.9	Semi standard non polar	33892256
Barringtogenol C,1TBDMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO)C(O)C1O	4406.6	Semi standard non polar	33892256
Barringtogenol C,1TBDMS,isomer #3	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4402.3	Semi standard non polar	33892256
Barringtogenol C,1TBDMS,isomer #4	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O	4388.3	Semi standard non polar	33892256
Barringtogenol C,1TBDMS,isomer #5	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4423.4	Semi standard non polar	33892256
Barringtogenol C,2TBDMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO)C(O)C1O	4684.7	Semi standard non polar	33892256
Barringtogenol C,2TBDMS,isomer #10	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4686.1	Semi standard non polar	33892256
Barringtogenol C,2TBDMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4689.4	Semi standard non polar	33892256
Barringtogenol C,2TBDMS,isomer #3	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O	4616.9	Semi standard non polar	33892256
Barringtogenol C,2TBDMS,isomer #4	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4695.7	Semi standard non polar	33892256
Barringtogenol C,2TBDMS,isomer #5	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4682.5	Semi standard non polar	33892256
Barringtogenol C,2TBDMS,isomer #6	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O	4596.3	Semi standard non polar	33892256
Barringtogenol C,2TBDMS,isomer #7	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4667.5	Semi standard non polar	33892256
Barringtogenol C,2TBDMS,isomer #8	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4651.9	Semi standard non polar	33892256
Barringtogenol C,2TBDMS,isomer #9	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4695.4	Semi standard non polar	33892256
Barringtogenol C,3TBDMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4829.4	Semi standard non polar	33892256
Barringtogenol C,3TBDMS,isomer #10	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4842.2	Semi standard non polar	33892256
Barringtogenol C,3TBDMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O	4707.7	Semi standard non polar	33892256
Barringtogenol C,3TBDMS,isomer #3	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4803.7	Semi standard non polar	33892256
Barringtogenol C,3TBDMS,isomer #4	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4764.0	Semi standard non polar	33892256
Barringtogenol C,3TBDMS,isomer #5	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4828.2	Semi standard non polar	33892256
Barringtogenol C,3TBDMS,isomer #6	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4810.6	Semi standard non polar	33892256
Barringtogenol C,3TBDMS,isomer #7	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4738.9	Semi standard non polar	33892256
Barringtogenol C,3TBDMS,isomer #8	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4803.2	Semi standard non polar	33892256
Barringtogenol C,3TBDMS,isomer #9	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4774.5	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 - Barringtogenol C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0mdj-0001900000-a1ea6fe6723220f971af	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Barringtogenol C GC-MS (2 TMS) - 70eV, Positive	splash10-0gb9-1000049000-33d1a8667a7747bda7b5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Barringtogenol C GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Barringtogenol C GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Barringtogenol C GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Barringtogenol C GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Barringtogenol C GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Barringtogenol C GC-MS (TMS_4_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Barringtogenol C GC-MS (TMS_4_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Barringtogenol C GC-MS (TMS_5_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Barringtogenol C GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Barringtogenol C GC-MS (TBDMS_2_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Barringtogenol C GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Barringtogenol C GC-MS (TBDMS_3_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Barringtogenol C GC-MS (TBDMS_3_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Barringtogenol C GC-MS (TBDMS_3_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Barringtogenol C GC-MS (TBDMS_3_9) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Barringtogenol C GC-MS (TBDMS_3_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Barringtogenol C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Barringtogenol C GC-MS ("Barringtogenol C,2TMS,#5" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Barringtogenol C 10V, Positive-QTOF	splash10-0ab9-0000900000-4e6a24e6a2efaa813dd1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Barringtogenol C 20V, Positive-QTOF	splash10-0a4i-0000900000-ced69eb691d259ef290a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Barringtogenol C 40V, Positive-QTOF	splash10-0a4i-1243900000-ff0fb0f9f3af54f85a0c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Barringtogenol C 10V, Negative-QTOF	splash10-0079-0000900000-d3e96e309f80891e68e0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Barringtogenol C 20V, Negative-QTOF	splash10-059f-0000900000-1930da7929ac6933f115	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Barringtogenol C 40V, Negative-QTOF	splash10-052f-1001900000-603fb582afe63d058ced	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Barringtogenol C 10V, Negative-QTOF	splash10-000i-0000900000-63740c473024d2c37802	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Barringtogenol C 20V, Negative-QTOF	splash10-052f-0000900000-3962d1b381d0ea60953a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Barringtogenol C 40V, Negative-QTOF	splash10-0ab9-6001900000-3ad9dbea4fd3c4adfef8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Barringtogenol C 10V, Positive-QTOF	splash10-0006-0000900000-562ec7028873c72bb558	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Barringtogenol C 20V, Positive-QTOF	splash10-059m-0629300000-61baaa1291d118ff895b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Barringtogenol C 40V, Positive-QTOF	splash10-00di-1819000000-02eb60dd1764897b837f	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

435277

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1843711

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 Barringtogenol C (HMDB0034525)

MOL for HMDB0034525 (Barringtogenol C)

3D MOL for HMDB0034525 (Barringtogenol C)

3D SDF for HMDB0034525 (Barringtogenol C)

3D-SDF for HMDB0034525 (Barringtogenol C)

PDB for HMDB0034525 (Barringtogenol C)

3D PDB for HMDB0034525 (Barringtogenol C)

SMILES for HMDB0034525 (Barringtogenol C)

INCHI for HMDB0034525 (Barringtogenol C)

Structure for HMDB0034525 (Barringtogenol C)

3D Structure for HMDB0034525 (Barringtogenol C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra