Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:19:42 UTC

Update Date

2021-09-26 23:11:29 UTC

HMDB ID

HMDB0256070

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pachymic acid

Description

Pachymic acid, also known as pachymate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Pachymic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pachymic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pachymic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004251513552D          

 38 41  0  0  0  0            999 V2000
   -0.9457   -5.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207   -5.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2918   -5.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2918   -6.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207   -7.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -6.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293   -7.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543   -7.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668   -7.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313   -8.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243   -8.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443   -9.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -8.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451   -9.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -9.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565   -8.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850   -7.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004   -7.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873   -8.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -7.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9412   -8.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696   -7.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5543   -8.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3389   -8.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104   -9.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2950   -9.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4665  -10.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2512  -10.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8535  -10.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8973   -9.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5474  -10.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100  -10.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1127   -9.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996  -10.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150   -9.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668   -6.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543   -5.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918   -6.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 15 35  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END

HMDB0256070
     RDKit          3D
Pachymic acid
 90 93  0  0  0  0  0  0  0  0999 V2000
    7.1740   -0.8236   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156   -0.6001    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966   -1.1193    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3591   -1.4643   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585   -0.4434   -1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    0.4402   -1.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737    0.3178   -3.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    1.5409   -1.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451    0.2920   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798    1.1127    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096    0.5821    1.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229    1.6003    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421    0.9039   -1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982    1.8393   -2.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021    0.6290   -0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706   -0.4854   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665   -1.7232   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -1.3364   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -0.3420   -1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331   -0.9117   -2.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012   -0.4366    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753    0.5662    1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326   -1.7474    0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321   -1.4719    1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5953   -0.8419    0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2258    0.1857    1.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5228    0.1163    2.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0608    1.2411    2.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2291   -0.8836    1.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1936   -0.3110   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7297   -1.2809   -1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0167    0.9692   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820   -0.0170   -0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687    1.4645   -0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726    1.6432   -1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280    0.2168    1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   -0.6837    2.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5789    1.4479    1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1697   -0.3965   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7723   -1.4128   -1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421   -0.5729    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5343   -2.1433    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420   -2.2041   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781   -2.1727   -1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803   -1.0789   -2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5655    2.3750   -1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    1.1045   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0297    2.0350    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165    1.1803    2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    1.3269    1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781    2.6906    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125    2.3842   -2.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    2.6822   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183    1.3598   -3.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8130   -2.3241   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9684   -2.3668    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686   -0.9113    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460   -2.2790   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304   -0.4428   -3.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140   -0.8041   -3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -2.0017   -2.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882    0.1339    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139    1.0059    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512    1.4336    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376   -2.5534    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974   -2.0304    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8298   -2.4491    2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2604   -0.8223    2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4078   -1.6224    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8605    0.8605    3.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4099    2.0074    2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2098    1.6655    3.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1083   -1.2407   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6146   -2.3200   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7985   -1.1117   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0329    0.7332   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6328    1.8142   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1563    1.1517   -1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571   -0.5169   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043    2.0743   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176    1.7958   -1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289    2.6740   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219    1.5222   -2.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3629    0.4370    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2687   -0.3078    3.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5840   -1.7443    2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4777   -0.5743    3.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    2.2928    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6442    1.6432    2.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5018    1.3495    1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 19  9  1  0
 33 21  1  0
 19 13  1  0
 35 15  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
M  END

  Mrv1533004251513552D          

 38 41  0  0  0  0            999 V2000
   -0.9457   -5.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207   -5.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2918   -5.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2918   -6.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207   -7.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -6.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293   -7.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543   -7.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668   -7.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313   -8.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243   -8.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443   -9.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -8.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451   -9.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -9.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565   -8.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850   -7.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004   -7.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873   -8.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -7.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9412   -8.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696   -7.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5543   -8.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3389   -8.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104   -9.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2950   -9.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4665  -10.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2512  -10.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8535  -10.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8973   -9.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5474  -10.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100  -10.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1127   -9.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996  -10.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150   -9.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668   -6.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543   -5.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918   -6.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 15 35  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256070

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=C)CCC(C1C(O)CC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h19,22,25-28,35H,3,10-18H2,1-2,4-9H3,(H,36,37)

> <INCHI_KEY>
VDYCLYGKCGVBHN-UHFFFAOYSA-N

> <FORMULA>
C33H52O5

> <MOLECULAR_WEIGHT>
528.774

> <EXACT_MASS>
528.381474774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
62.18244418515401

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[5-(acetyloxy)-13-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
6.119711318

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.901633417331979

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.773536772096083

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8541810829072087

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
150.45610000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[5-(acetyloxy)-13-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256070
     RDKit          3D
Pachymic acid
 90 93  0  0  0  0  0  0  0  0999 V2000
    7.1740   -0.8236   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156   -0.6001    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966   -1.1193    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3591   -1.4643   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585   -0.4434   -1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    0.4402   -1.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737    0.3178   -3.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    1.5409   -1.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451    0.2920   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798    1.1127    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096    0.5821    1.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229    1.6003    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421    0.9039   -1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982    1.8393   -2.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021    0.6290   -0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706   -0.4854   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665   -1.7232   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -1.3364   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -0.3420   -1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331   -0.9117   -2.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012   -0.4366    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753    0.5662    1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326   -1.7474    0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321   -1.4719    1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5953   -0.8419    0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2258    0.1857    1.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5228    0.1163    2.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0608    1.2411    2.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2291   -0.8836    1.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1936   -0.3110   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7297   -1.2809   -1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0167    0.9692   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820   -0.0170   -0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687    1.4645   -0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726    1.6432   -1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280    0.2168    1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   -0.6837    2.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5789    1.4479    1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1697   -0.3965   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7723   -1.4128   -1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421   -0.5729    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5343   -2.1433    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420   -2.2041   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781   -2.1727   -1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803   -1.0789   -2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5655    2.3750   -1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    1.1045   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0297    2.0350    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165    1.1803    2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    1.3269    1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781    2.6906    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125    2.3842   -2.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    2.6822   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183    1.3598   -3.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8130   -2.3241   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9684   -2.3668    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686   -0.9113    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460   -2.2790   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304   -0.4428   -3.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140   -0.8041   -3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -2.0017   -2.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882    0.1339    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139    1.0059    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512    1.4336    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376   -2.5534    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974   -2.0304    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8298   -2.4491    2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2604   -0.8223    2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4078   -1.6224    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8605    0.8605    3.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4099    2.0074    2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2098    1.6655    3.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1083   -1.2407   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6146   -2.3200   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7985   -1.1117   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0329    0.7332   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6328    1.8142   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1563    1.1517   -1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571   -0.5169   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043    2.0743   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176    1.7958   -1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289    2.6740   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219    1.5222   -2.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3629    0.4370    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2687   -0.3078    3.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5840   -1.7443    2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4777   -0.5743    3.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    2.2928    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6442    1.6432    2.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5018    1.3495    1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 19  9  1  0
 33 21  1  0
 19 13  1  0
 35 15  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -1.765 -10.781   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.225 -10.781   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.545  -9.447   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.545 -12.114   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.225 -13.448   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.085 -12.114   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.855 -13.448   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.395 -13.448   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.165 -14.782   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.538 -16.189   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.032 -16.509   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.683 -17.219   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.016 -16.449   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.177 -17.981   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.481 -16.925   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.626 -15.895   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.305 -14.388   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.841 -13.912   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.696 -14.943   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.220 -13.478   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.090 -16.370   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.770 -14.864   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.235 -15.340   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.699 -15.816   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.019 -17.322   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      15.484 -17.798   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      15.804 -19.304   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      17.269 -19.780   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.660 -20.335   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.875 -18.353   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.089 -19.301   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.152 -19.712   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.410 -17.877   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.266 -18.907   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.801 -18.431   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.165 -12.114   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.395 -10.781   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.705 -12.114   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   36                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15   19                                             
CONECT   14   13                                                            
CONECT   15   13   16   35                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    9   13   20                                             
CONECT   20   19                                                            
CONECT   21   16   22   23   33                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   21   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   15                                                       
CONECT   36    8   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0256070
HETATM    1  C1  UNL     1       7.174  -0.824  -0.861  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.616  -0.600   0.297  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.297  -1.119   0.654  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.359  -1.464  -0.448  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.758  -0.443  -1.284  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.730   0.440  -1.955  1.00  0.00           C  
HETATM    7  O1  UNL     1       5.174   0.318  -3.117  1.00  0.00           O  
HETATM    8  O2  UNL     1       5.212   1.541  -1.215  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.545   0.292  -0.962  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.380   1.113   0.230  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.510   0.582   1.469  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.923   1.600   0.116  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.342   0.904  -1.120  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.598   1.839  -2.271  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.102   0.629  -0.928  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.471  -0.485  -0.326  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.667  -1.723  -0.341  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.788  -1.336  -0.153  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.203  -0.342  -1.184  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.133  -0.912  -2.583  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.801  -0.437   0.384  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.675   0.566   1.498  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.233  -1.747   0.943  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.532  -1.472   1.689  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.595  -0.842   0.876  1.00  0.00           C  
HETATM   26  O4  UNL     1      -6.226   0.186   1.660  1.00  0.00           O  
HETATM   27  C23 UNL     1      -7.523   0.116   2.106  1.00  0.00           C  
HETATM   28  C24 UNL     1      -8.061   1.241   2.908  1.00  0.00           C  
HETATM   29  O5  UNL     1      -8.229  -0.884   1.834  1.00  0.00           O  
HETATM   30  C25 UNL     1      -5.194  -0.311  -0.448  1.00  0.00           C  
HETATM   31  C26 UNL     1      -5.730  -1.281  -1.519  1.00  0.00           C  
HETATM   32  C27 UNL     1      -6.017   0.969  -0.686  1.00  0.00           C  
HETATM   33  C28 UNL     1      -3.782  -0.017  -0.672  1.00  0.00           C  
HETATM   34  C29 UNL     1      -3.469   1.464  -0.919  1.00  0.00           C  
HETATM   35  C30 UNL     1      -2.073   1.643  -1.433  1.00  0.00           C  
HETATM   36  C31 UNL     1       7.328   0.217   1.330  1.00  0.00           C  
HETATM   37  C32 UNL     1       7.421  -0.684   2.569  1.00  0.00           C  
HETATM   38  C33 UNL     1       6.579   1.448   1.736  1.00  0.00           C  
HETATM   39  H1  UNL     1       8.170  -0.397  -1.057  1.00  0.00           H  
HETATM   40  H2  UNL     1       6.772  -1.413  -1.666  1.00  0.00           H  
HETATM   41  H3  UNL     1       4.842  -0.573   1.514  1.00  0.00           H  
HETATM   42  H4  UNL     1       5.534  -2.143   1.146  1.00  0.00           H  
HETATM   43  H5  UNL     1       3.642  -2.204  -0.002  1.00  0.00           H  
HETATM   44  H6  UNL     1       4.978  -2.173  -1.114  1.00  0.00           H  
HETATM   45  H7  UNL     1       3.380  -1.079  -2.235  1.00  0.00           H  
HETATM   46  H8  UNL     1       5.565   2.375  -1.674  1.00  0.00           H  
HETATM   47  H9  UNL     1       2.520   1.105  -1.816  1.00  0.00           H  
HETATM   48  H10 UNL     1       3.030   2.035   0.179  1.00  0.00           H  
HETATM   49  H11 UNL     1       2.117   1.180   2.132  1.00  0.00           H  
HETATM   50  H12 UNL     1       0.339   1.327   1.012  1.00  0.00           H  
HETATM   51  H13 UNL     1       0.878   2.691   0.017  1.00  0.00           H  
HETATM   52  H14 UNL     1      -0.312   2.384  -2.622  1.00  0.00           H  
HETATM   53  H15 UNL     1       1.292   2.682  -1.980  1.00  0.00           H  
HETATM   54  H16 UNL     1       1.018   1.360  -3.147  1.00  0.00           H  
HETATM   55  H17 UNL     1      -0.813  -2.324  -1.263  1.00  0.00           H  
HETATM   56  H18 UNL     1      -0.968  -2.367   0.493  1.00  0.00           H  
HETATM   57  H19 UNL     1       0.869  -0.911   0.840  1.00  0.00           H  
HETATM   58  H20 UNL     1       1.346  -2.279  -0.335  1.00  0.00           H  
HETATM   59  H21 UNL     1       1.830  -0.443  -3.296  1.00  0.00           H  
HETATM   60  H22 UNL     1       0.114  -0.804  -3.031  1.00  0.00           H  
HETATM   61  H23 UNL     1       1.399  -2.002  -2.531  1.00  0.00           H  
HETATM   62  H24 UNL     1      -2.088   0.134   2.334  1.00  0.00           H  
HETATM   63  H25 UNL     1      -3.614   1.006   1.831  1.00  0.00           H  
HETATM   64  H26 UNL     1      -2.051   1.434   1.128  1.00  0.00           H  
HETATM   65  H27 UNL     1      -3.338  -2.553   0.217  1.00  0.00           H  
HETATM   66  H28 UNL     1      -2.497  -2.030   1.739  1.00  0.00           H  
HETATM   67  H29 UNL     1      -4.830  -2.449   2.144  1.00  0.00           H  
HETATM   68  H30 UNL     1      -4.260  -0.822   2.551  1.00  0.00           H  
HETATM   69  H31 UNL     1      -6.408  -1.622   0.761  1.00  0.00           H  
HETATM   70  H32 UNL     1      -8.860   0.860   3.549  1.00  0.00           H  
HETATM   71  H33 UNL     1      -8.410   2.007   2.170  1.00  0.00           H  
HETATM   72  H34 UNL     1      -7.210   1.666   3.496  1.00  0.00           H  
HETATM   73  H35 UNL     1      -5.108  -1.241  -2.423  1.00  0.00           H  
HETATM   74  H36 UNL     1      -5.615  -2.320  -1.108  1.00  0.00           H  
HETATM   75  H37 UNL     1      -6.799  -1.112  -1.677  1.00  0.00           H  
HETATM   76  H38 UNL     1      -7.033   0.733  -0.282  1.00  0.00           H  
HETATM   77  H39 UNL     1      -5.633   1.814  -0.117  1.00  0.00           H  
HETATM   78  H40 UNL     1      -6.156   1.152  -1.765  1.00  0.00           H  
HETATM   79  H41 UNL     1      -3.457  -0.517  -1.634  1.00  0.00           H  
HETATM   80  H42 UNL     1      -3.604   2.074  -0.027  1.00  0.00           H  
HETATM   81  H43 UNL     1      -4.218   1.796  -1.670  1.00  0.00           H  
HETATM   82  H44 UNL     1      -1.729   2.674  -1.226  1.00  0.00           H  
HETATM   83  H45 UNL     1      -2.122   1.522  -2.533  1.00  0.00           H  
HETATM   84  H46 UNL     1       8.363   0.437   1.035  1.00  0.00           H  
HETATM   85  H47 UNL     1       8.269  -0.308   3.162  1.00  0.00           H  
HETATM   86  H48 UNL     1       7.584  -1.744   2.281  1.00  0.00           H  
HETATM   87  H49 UNL     1       6.478  -0.574   3.151  1.00  0.00           H  
HETATM   88  H50 UNL     1       6.966   2.293   1.137  1.00  0.00           H  
HETATM   89  H51 UNL     1       6.644   1.643   2.830  1.00  0.00           H  
HETATM   90  H52 UNL     1       5.502   1.349   1.509  1.00  0.00           H  
CONECT    1    2    2   39   40
CONECT    2    3   36
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6    9   45
CONECT    6    7    7    8
CONECT    8   46
CONECT    9   10   19   47
CONECT   10   11   12   48
CONECT   11   49
CONECT   12   13   50   51
CONECT   13   14   15   19
CONECT   14   52   53   54
CONECT   15   16   16   35
CONECT   16   17   21
CONECT   17   18   55   56
CONECT   18   19   57   58
CONECT   19   20
CONECT   20   59   60   61
CONECT   21   22   23   33
CONECT   22   62   63   64
CONECT   23   24   65   66
CONECT   24   25   67   68
CONECT   25   26   30   69
CONECT   26   27
CONECT   27   28   29   29
CONECT   28   70   71   72
CONECT   30   31   32   33
CONECT   31   73   74   75
CONECT   32   76   77   78
CONECT   33   34   79
CONECT   34   35   80   81
CONECT   35   82   83
CONECT   36   37   38   84
CONECT   37   85   86   87
CONECT   38   88   89   90
END

HMDB0256070
     RDKit          3D
Pachymic acid
 90 93  0  0  0  0  0  0  0  0999 V2000
    7.1740   -0.8236   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156   -0.6001    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966   -1.1193    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3591   -1.4643   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585   -0.4434   -1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    0.4402   -1.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737    0.3178   -3.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    1.5409   -1.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451    0.2920   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798    1.1127    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096    0.5821    1.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229    1.6003    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421    0.9039   -1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982    1.8393   -2.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021    0.6290   -0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706   -0.4854   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665   -1.7232   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -1.3364   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -0.3420   -1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331   -0.9117   -2.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012   -0.4366    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753    0.5662    1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326   -1.7474    0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321   -1.4719    1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5953   -0.8419    0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2258    0.1857    1.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5228    0.1163    2.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0608    1.2411    2.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2291   -0.8836    1.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1936   -0.3110   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7297   -1.2809   -1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0167    0.9692   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820   -0.0170   -0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687    1.4645   -0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726    1.6432   -1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280    0.2168    1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   -0.6837    2.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5789    1.4479    1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1697   -0.3965   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7723   -1.4128   -1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421   -0.5729    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5343   -2.1433    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420   -2.2041   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781   -2.1727   -1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803   -1.0789   -2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5655    2.3750   -1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    1.1045   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0297    2.0350    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165    1.1803    2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    1.3269    1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781    2.6906    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125    2.3842   -2.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    2.6822   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183    1.3598   -3.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8130   -2.3241   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9684   -2.3668    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686   -0.9113    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460   -2.2790   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304   -0.4428   -3.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140   -0.8041   -3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -2.0017   -2.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882    0.1339    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139    1.0059    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512    1.4336    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376   -2.5534    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974   -2.0304    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8298   -2.4491    2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2604   -0.8223    2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4078   -1.6224    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8605    0.8605    3.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4099    2.0074    2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2098    1.6655    3.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1083   -1.2407   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6146   -2.3200   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7985   -1.1117   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0329    0.7332   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6328    1.8142   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1563    1.1517   -1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571   -0.5169   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043    2.0743   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176    1.7958   -1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289    2.6740   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219    1.5222   -2.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3629    0.4370    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2687   -0.3078    3.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5840   -1.7443    2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4777   -0.5743    3.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    2.2928    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6442    1.6432    2.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5018    1.3495    1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 19  9  1  0
 33 21  1  0
 19 13  1  0
 35 15  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Pachymate	Generator

Chemical Formula

C₃₃H₅₂O₅

Average Molecular Weight

528.774

Monoisotopic Molecular Weight

528.381474774

IUPAC Name

2-[5-(acetyloxy)-13-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid

Traditional Name

2-[5-(acetyloxy)-13-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CCC(C1C(O)CC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3)C(O)=O

InChI Identifier

InChI=1S/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h19,22,25-28,35H,3,10-18H2,1-2,4-9H3,(H,36,37)

InChI Key

VDYCLYGKCGVBHN-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
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
Steroid acid
Hydroxysteroid
16-hydroxysteroid
Steroid
Medium-chain fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Dicarboxylic acid or derivatives
Unsaturated fatty acid
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.26	ALOGPS
logP	6.12	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.77	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	150.46 m³·mol⁻¹	ChemAxon
Polarizability	62.18 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	258.42	30932474
DeepCCS	[M+Na]+	233.844	30932474
AllCCS	[M+H]+	229.0	32859911
AllCCS	[M+H-H2O]+	227.7	32859911
AllCCS	[M+NH4]+	230.1	32859911
AllCCS	[M+Na]+	230.5	32859911
AllCCS	[M-H]-	223.8	32859911
AllCCS	[M+Na-2H]-	227.1	32859911
AllCCS	[M+HCOO]-	230.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pachymic acid	CC(C)C(=C)CCC(C1C(O)CC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3)C(O)=O	3614.9	Standard polar	33892256
Pachymic acid	CC(C)C(=C)CCC(C1C(O)CC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3)C(O)=O	3379.2	Standard non polar	33892256
Pachymic acid	CC(C)C(=C)CCC(C1C(O)CC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3)C(O)=O	3865.6	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 - Pachymic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pachymic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pachymic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pachymic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pachymic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pachymic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

280037

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pachymic acid

METLIN ID

Not Available

PubChem Compound

316448

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Pachymic acid (HMDB0256070)

MOL for HMDB0256070 (Pachymic acid)

3D MOL for HMDB0256070 (Pachymic acid)

3D SDF for HMDB0256070 (Pachymic acid)

3D-SDF for HMDB0256070 (Pachymic acid)

PDB for HMDB0256070 (Pachymic acid)

3D PDB for HMDB0256070 (Pachymic acid)

SMILES for HMDB0256070 (Pachymic acid)

INCHI for HMDB0256070 (Pachymic acid)

Structure for HMDB0256070 (Pachymic acid)

3D Structure for HMDB0256070 (Pachymic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra