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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 16:36:12 UTC

Update Date

2022-03-07 02:49:20 UTC

HMDB ID

HMDB0004309

Secondary Accession Numbers

HMDB04309

Metabolite Identification

Common Name

Triterpenoid

Description

Triterpenoid is a byproduct from squalene 2,3-oxide decomposition. Squalene is a precursor to sterol biosynthesis. Terpenes are derived biosynthetically from units of isoprene, which has the molecular formula C5H8. The basic molecular formulas of terpenes are multiples of that, (C5H8)n where n is the number of linked isoprene units. This is called the isoprene rule or the C5 rule. The isoprene units may be linked together "head to tail" to form linear chains or they may can be arranged to form rings. One can consider the isoprene unit as one of nature's preferred building blocks.

Structure

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


  Mrv0541 02231219552D          

 41 45  0  0  1  0            999 V2000
   21.5997  -12.1926    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.9931  -11.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2063  -12.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5561  -10.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6253   -7.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2872  -12.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9123  -11.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9485   -8.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5945  -10.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3865  -10.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6415   -5.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8494   -5.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6509   -9.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7412   -8.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0986   -9.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9877  -10.1332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.2534   -5.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1418   -8.8673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.7351   -8.8727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.2534   -7.6628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.8277   -8.4713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2436   -9.7036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.7286   -9.6977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4558   -8.4713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.5357   -7.2557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.5159   -6.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0009   -6.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0009   -8.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1546   -9.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0009   -7.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2534   -8.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5357   -8.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2501   -8.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4431  -10.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4558   -7.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9424   -8.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8277   -7.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1418   -7.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7311  -10.3314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0046   -8.1545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0795   -6.9306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
 22  4  1  1  0  0  0
  5 36  1  0  0  0  0
  8 36  2  0  0  0  0
  9 16  1  0  0  0  0
 16 10  1  1  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 18 13  1  1  0  0  0
 19 14  1  1  0  0  0
 21 15  1  6  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  1  0  0  0  0
 18 29  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 28  1  0  0  0  0
 20 25  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 36  1  1  0  0  0
 21 32  1  0  0  0  0
 21 37  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 39  1  6  0  0  0
 24 35  1  0  0  0  0
 24 40  1  6  0  0  0
 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
 25 41  1  1  0  0  0
 27 30  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 31 32  1  0  0  0  0
 35 38  1  0  0  0  0
 37 38  2  0  0  0  0
M  END

HMDB0004309
     RDKit          3D
Triterpenoid
 86 90  0  0  0  0  0  0  0  0999 V2000
   -4.9521   -0.4264   -3.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9258    0.4205   -2.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3515    1.8570   -2.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7949   -0.0103   -0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4181   -1.2291   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9642   -1.5402   -0.0471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8226   -2.9939   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738   -3.8729    0.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -3.3597   -1.6831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173   -1.4707    1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696   -1.5952    1.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -0.6440    0.7746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6344    0.7231    1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949   -0.9551   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -1.4315   -1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690   -1.6992   -1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037   -0.6848   -0.2333 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5079   -0.5399   -0.1463 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1996   -1.8249    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649   -0.0396   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    0.6564   -1.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9772    0.8780   -0.2822 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9000   -0.1446    0.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964    1.1606    0.8954 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8951    0.7536    2.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735    2.6885    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245    3.2607    1.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362    4.9121    1.4019 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.1639    5.3211    2.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023    5.3288    1.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5280    5.6857   -0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559    0.5545    0.8264 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2850    0.0885    2.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593    0.0806    2.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -0.8809    1.0243 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4792   -2.2362    1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976   -0.7828   -1.0133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5177    0.5709   -1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5875    0.1115   -3.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9746   -0.5416   -3.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5065   -1.3963   -3.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4738    2.4158   -2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7422    2.3761   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1302    1.8446   -3.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8985    0.8841   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8380   -0.1187   -1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0299   -2.0821   -0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8541   -1.1270    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387   -3.3387   -2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833   -2.3792    1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473   -0.6380    1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457   -2.6208    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -1.3097    2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    0.7362    2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425    0.8073    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471    1.5633    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996   -1.6782   -2.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665   -2.7579   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -1.6480   -2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611    0.3139   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967   -2.6590   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337   -2.0234   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -1.9242    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294    0.5360   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715   -0.9647   -2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776    1.6705   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9984    0.1880   -2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6510    1.7777   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -0.5981   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023   -0.2614    2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    1.4309    2.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742    0.9493    1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031    2.9567    1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    3.1100    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3772    5.0121   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274    1.3765    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402   -0.7991    2.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211    0.9286    2.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -0.2443    3.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130    1.1384    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322   -2.2395    2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -3.0795    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224   -2.3014    2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609   -1.3491   -1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6727    1.3337   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373    0.9201   -2.2045 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  1  6
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  2  0
 28 31  1  0
 24 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 14 37  1  0
 37 38  1  0
 38  2  1  0
 37  6  1  0
 35 12  1  0
 35 17  1  0
 32 18  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  6
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  6
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 31 75  1  0
 32 76  1  6
 33 77  1  0
 33 78  1  0
 34 79  1  0
 34 80  1  0
 36 81  1  0
 36 82  1  0
 36 83  1  0
 37 84  1  6
 38 85  1  0
 38 86  1  0
M  END


  Mrv0541 02231219552D          

 41 45  0  0  1  0            999 V2000
   21.5997  -12.1926    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.9931  -11.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2063  -12.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5561  -10.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6253   -7.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2872  -12.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9123  -11.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9485   -8.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5945  -10.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3865  -10.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6415   -5.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8494   -5.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6509   -9.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7412   -8.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0986   -9.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9877  -10.1332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.2534   -5.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1418   -8.8673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.7351   -8.8727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.2534   -7.6628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.8277   -8.4713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2436   -9.7036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.7286   -9.6977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4558   -8.4713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.5357   -7.2557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.5159   -6.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0009   -6.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0009   -8.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1546   -9.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0009   -7.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2534   -8.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5357   -8.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2501   -8.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4431  -10.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4558   -7.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9424   -8.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8277   -7.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1418   -7.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7311  -10.3314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0046   -8.1545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0795   -6.9306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
 22  4  1  1  0  0  0
  5 36  1  0  0  0  0
  8 36  2  0  0  0  0
  9 16  1  0  0  0  0
 16 10  1  1  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 18 13  1  1  0  0  0
 19 14  1  1  0  0  0
 21 15  1  6  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  1  0  0  0  0
 18 29  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 28  1  0  0  0  0
 20 25  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 36  1  1  0  0  0
 21 32  1  0  0  0  0
 21 37  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 39  1  6  0  0  0
 24 35  1  0  0  0  0
 24 40  1  6  0  0  0
 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
 25 41  1  1  0  0  0
 27 30  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 31 32  1  0  0  0  0
 35 38  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004309

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(COS(O)(=O)=O)[C@]3([H])CC[C@@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O7S/c1-25(2)13-15-30(24(32)33)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(31)27(4,18-37-38(34,35)36)21(26)9-12-29(22,28)6/h7,20-23,31H,8-18H2,1-6H3,(H,32,33)(H,34,35,36)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1

> <INCHI_KEY>
XBZYWSMVVKYHQN-MYPRUECHSA-N

> <FORMULA>
C30H48O7S

> <MOLECULAR_WEIGHT>
552.763

> <EXACT_MASS>
552.31207458

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
61.45309370403446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
4.070879079103344

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.744259572640628

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3136080531154608

> <JCHEM_PKA_STRONGEST_BASIC>
-2.961474228776085

> <JCHEM_POLAR_SURFACE_AREA>
121.13

> <JCHEM_REFRACTIVITY>
145.39099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triterpenoid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004309
     RDKit          3D
Triterpenoid
 86 90  0  0  0  0  0  0  0  0999 V2000
   -4.9521   -0.4264   -3.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9258    0.4205   -2.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3515    1.8570   -2.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7949   -0.0103   -0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4181   -1.2291   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9642   -1.5402   -0.0471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8226   -2.9939   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738   -3.8729    0.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -3.3597   -1.6831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173   -1.4707    1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696   -1.5952    1.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -0.6440    0.7746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6344    0.7231    1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949   -0.9551   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -1.4315   -1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690   -1.6992   -1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037   -0.6848   -0.2333 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5079   -0.5399   -0.1463 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1996   -1.8249    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649   -0.0396   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    0.6564   -1.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9772    0.8780   -0.2822 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9000   -0.1446    0.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964    1.1606    0.8954 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8951    0.7536    2.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735    2.6885    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245    3.2607    1.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362    4.9121    1.4019 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.1639    5.3211    2.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023    5.3288    1.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5280    5.6857   -0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559    0.5545    0.8264 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2850    0.0885    2.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593    0.0806    2.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -0.8809    1.0243 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4792   -2.2362    1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976   -0.7828   -1.0133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5177    0.5709   -1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5875    0.1115   -3.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9746   -0.5416   -3.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5065   -1.3963   -3.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4738    2.4158   -2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7422    2.3761   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1302    1.8446   -3.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8985    0.8841   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8380   -0.1187   -1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0299   -2.0821   -0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8541   -1.1270    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387   -3.3387   -2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833   -2.3792    1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473   -0.6380    1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457   -2.6208    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -1.3097    2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    0.7362    2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425    0.8073    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471    1.5633    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996   -1.6782   -2.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665   -2.7579   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -1.6480   -2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611    0.3139   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967   -2.6590   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337   -2.0234   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -1.9242    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294    0.5360   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715   -0.9647   -2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776    1.6705   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9984    0.1880   -2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6510    1.7777   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -0.5981   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023   -0.2614    2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    1.4309    2.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742    0.9493    1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031    2.9567    1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    3.1100    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3772    5.0121   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274    1.3765    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402   -0.7991    2.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211    0.9286    2.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -0.2443    3.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130    1.1384    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322   -2.2395    2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -3.0795    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224   -2.3014    2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609   -1.3491   -1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6727    1.3337   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373    0.9201   -2.2045 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  1  6
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  2  0
 28 31  1  0
 24 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 14 37  1  0
 37 38  1  0
 38  2  1  0
 37  6  1  0
 35 12  1  0
 35 17  1  0
 32 18  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  6
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  6
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 31 75  1  0
 32 76  1  6
 33 77  1  0
 33 78  1  0
 34 79  1  0
 34 80  1  0
 36 81  1  0
 36 82  1  0
 36 83  1  0
 37 84  1  6
 38 85  1  0
 38 86  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      40.319 -22.760   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      41.054 -21.476   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      39.585 -24.043   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      38.371 -18.847   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      51.567 -14.284   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.603 -23.493   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      39.036 -22.025   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      50.304 -16.512   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      40.310 -20.198   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      41.788 -20.193   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      49.731  -9.828   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      48.252  -9.845   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      46.015 -17.685   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      42.450 -15.084   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      46.851 -17.203   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.044 -18.915   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      49.006 -11.117   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      45.065 -16.552   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      42.439 -16.562   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      49.006 -14.304   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      46.345 -15.813   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      39.655 -18.113   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.427 -18.102   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      43.784 -15.813   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      47.667 -13.544   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      47.630 -11.941   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      50.402 -11.908   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      41.068 -15.729   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      45.089 -18.092   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      50.402 -13.512   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      49.006 -15.844   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      47.667 -16.604   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      39.667 -16.509   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      43.760 -18.873   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      43.784 -14.335   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      50.292 -15.033   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      46.345 -14.335   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      45.065 -13.595   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0      42.431 -19.285   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      44.809 -15.222   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      48.682 -12.937   0.000  0.00  0.00           H+0
CONECT    1    2    3    6    7                                             
CONECT    2    1    9                                                       
CONECT    3    1                                                            
CONECT    4   22                                                            
CONECT    5   36                                                            
CONECT    6    1                                                            
CONECT    7    1                                                            
CONECT    8   36                                                            
CONECT    9    2   16                                                       
CONECT   10   16                                                            
CONECT   11   17                                                            
CONECT   12   17                                                            
CONECT   13   18                                                            
CONECT   14   19                                                            
CONECT   15   21                                                            
CONECT   16    9   10   22   23                                             
CONECT   17   11   12   26   27                                             
CONECT   18   13   21   24   29                                             
CONECT   19   14   23   24   28                                             
CONECT   20   25   30   31   36                                             
CONECT   21   15   18   32   37                                             
CONECT   22    4   16   33                                                  
CONECT   23   16   19   34   39                                             
CONECT   24   18   19   35   40                                             
CONECT   25   20   26   37   41                                             
CONECT   26   17   25                                                       
CONECT   27   17   30                                                       
CONECT   28   19   33                                                       
CONECT   29   18   34                                                       
CONECT   30   20   27                                                       
CONECT   31   20   32                                                       
CONECT   32   21   31                                                       
CONECT   33   22   28                                                       
CONECT   34   23   29                                                       
CONECT   35   24   38                                                       
CONECT   36    5    8   20                                                  
CONECT   37   21   25   38                                                  
CONECT   38   35   37                                                       
CONECT   39   23                                                            
CONECT   40   24                                                            
CONECT   41   25                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0004309
HETATM    1  C1  UNL     1      -4.952  -0.426  -3.221  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.926   0.420  -2.003  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.352   1.857  -2.352  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.795  -0.010  -0.877  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.418  -1.229  -0.137  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.964  -1.540  -0.047  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.823  -2.994  -0.412  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.374  -3.873   0.339  1.00  0.00           O  
HETATM    9  O2  UNL     1      -4.228  -3.360  -1.683  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.517  -1.471   1.387  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.070  -1.595   1.653  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.215  -0.644   0.775  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.634   0.723   1.285  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.695  -0.955  -0.576  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.870  -1.432  -1.471  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.569  -1.699  -1.233  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.004  -0.685  -0.233  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.508  -0.540  -0.146  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.200  -1.825   0.098  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.965  -0.040  -1.515  1.00  0.00           C  
HETATM   21  C19 UNL     1       4.262   0.656  -1.552  1.00  0.00           C  
HETATM   22  C20 UNL     1       4.977   0.878  -0.282  1.00  0.00           C  
HETATM   23  O3  UNL     1       5.900  -0.145   0.046  1.00  0.00           O  
HETATM   24  C21 UNL     1       4.096   1.161   0.895  1.00  0.00           C  
HETATM   25  C22 UNL     1       4.895   0.754   2.144  1.00  0.00           C  
HETATM   26  C23 UNL     1       3.973   2.689   1.040  1.00  0.00           C  
HETATM   27  O4  UNL     1       5.225   3.261   1.241  1.00  0.00           O  
HETATM   28  S1  UNL     1       5.136   4.912   1.402  1.00  0.00           S  
HETATM   29  O5  UNL     1       6.164   5.321   2.440  1.00  0.00           O  
HETATM   30  O6  UNL     1       3.802   5.329   1.922  1.00  0.00           O  
HETATM   31  O7  UNL     1       5.528   5.686  -0.033  1.00  0.00           O  
HETATM   32  C24 UNL     1       2.756   0.555   0.826  1.00  0.00           C  
HETATM   33  C25 UNL     1       2.285   0.089   2.176  1.00  0.00           C  
HETATM   34  C26 UNL     1       0.759   0.081   2.115  1.00  0.00           C  
HETATM   35  C27 UNL     1       0.250  -0.881   1.024  1.00  0.00           C  
HETATM   36  C28 UNL     1       0.479  -2.236   1.673  1.00  0.00           C  
HETATM   37  C29 UNL     1      -3.098  -0.783  -1.013  1.00  0.00           C  
HETATM   38  C30 UNL     1      -3.518   0.571  -1.393  1.00  0.00           C  
HETATM   39  H1  UNL     1      -5.587   0.112  -3.990  1.00  0.00           H  
HETATM   40  H2  UNL     1      -3.975  -0.542  -3.705  1.00  0.00           H  
HETATM   41  H3  UNL     1      -5.506  -1.396  -3.084  1.00  0.00           H  
HETATM   42  H4  UNL     1      -4.474   2.416  -2.722  1.00  0.00           H  
HETATM   43  H5  UNL     1      -5.742   2.376  -1.456  1.00  0.00           H  
HETATM   44  H6  UNL     1      -6.130   1.845  -3.130  1.00  0.00           H  
HETATM   45  H7  UNL     1      -5.898   0.884  -0.193  1.00  0.00           H  
HETATM   46  H8  UNL     1      -6.838  -0.119  -1.299  1.00  0.00           H  
HETATM   47  H9  UNL     1      -6.030  -2.082  -0.563  1.00  0.00           H  
HETATM   48  H10 UNL     1      -5.854  -1.127   0.904  1.00  0.00           H  
HETATM   49  H11 UNL     1      -3.639  -3.339  -2.494  1.00  0.00           H  
HETATM   50  H12 UNL     1      -3.983  -2.379   1.890  1.00  0.00           H  
HETATM   51  H13 UNL     1      -4.047  -0.638   1.904  1.00  0.00           H  
HETATM   52  H14 UNL     1      -1.746  -2.621   1.424  1.00  0.00           H  
HETATM   53  H15 UNL     1      -1.928  -1.310   2.732  1.00  0.00           H  
HETATM   54  H16 UNL     1      -1.334   0.736   2.378  1.00  0.00           H  
HETATM   55  H17 UNL     1      -2.742   0.807   1.411  1.00  0.00           H  
HETATM   56  H18 UNL     1      -1.147   1.563   0.819  1.00  0.00           H  
HETATM   57  H19 UNL     1      -1.200  -1.678  -2.505  1.00  0.00           H  
HETATM   58  H20 UNL     1       0.666  -2.758  -0.917  1.00  0.00           H  
HETATM   59  H21 UNL     1       1.162  -1.648  -2.190  1.00  0.00           H  
HETATM   60  H22 UNL     1       0.661   0.314  -0.647  1.00  0.00           H  
HETATM   61  H23 UNL     1       2.497  -2.659  -0.109  1.00  0.00           H  
HETATM   62  H24 UNL     1       4.034  -2.023  -0.645  1.00  0.00           H  
HETATM   63  H25 UNL     1       3.690  -1.924   1.085  1.00  0.00           H  
HETATM   64  H26 UNL     1       2.129   0.536  -1.985  1.00  0.00           H  
HETATM   65  H27 UNL     1       3.071  -0.965  -2.156  1.00  0.00           H  
HETATM   66  H28 UNL     1       4.078   1.671  -2.022  1.00  0.00           H  
HETATM   67  H29 UNL     1       4.998   0.188  -2.273  1.00  0.00           H  
HETATM   68  H30 UNL     1       5.651   1.778  -0.420  1.00  0.00           H  
HETATM   69  H31 UNL     1       6.216  -0.598  -0.767  1.00  0.00           H  
HETATM   70  H32 UNL     1       4.702  -0.261   2.472  1.00  0.00           H  
HETATM   71  H33 UNL     1       4.650   1.431   2.993  1.00  0.00           H  
HETATM   72  H34 UNL     1       5.974   0.949   1.920  1.00  0.00           H  
HETATM   73  H35 UNL     1       3.303   2.957   1.856  1.00  0.00           H  
HETATM   74  H36 UNL     1       3.571   3.110   0.094  1.00  0.00           H  
HETATM   75  H37 UNL     1       5.377   5.012  -0.762  1.00  0.00           H  
HETATM   76  H38 UNL     1       2.027   1.376   0.539  1.00  0.00           H  
HETATM   77  H39 UNL     1       2.740  -0.799   2.574  1.00  0.00           H  
HETATM   78  H40 UNL     1       2.521   0.929   2.892  1.00  0.00           H  
HETATM   79  H41 UNL     1       0.472  -0.244   3.130  1.00  0.00           H  
HETATM   80  H42 UNL     1       0.513   1.138   1.877  1.00  0.00           H  
HETATM   81  H43 UNL     1      -0.132  -2.239   2.607  1.00  0.00           H  
HETATM   82  H44 UNL     1       0.191  -3.080   1.034  1.00  0.00           H  
HETATM   83  H45 UNL     1       1.522  -2.301   2.039  1.00  0.00           H  
HETATM   84  H46 UNL     1      -3.261  -1.349  -1.994  1.00  0.00           H  
HETATM   85  H47 UNL     1      -3.673   1.334  -0.648  1.00  0.00           H  
HETATM   86  H48 UNL     1      -2.837   0.920  -2.205  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    4   38
CONECT    3   42   43   44
CONECT    4    5   45   46
CONECT    5    6   47   48
CONECT    6    7   10   37
CONECT    7    8    8    9
CONECT    9   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   14   35
CONECT   13   54   55   56
CONECT   14   15   15   37
CONECT   15   16   57
CONECT   16   17   58   59
CONECT   17   18   35   60
CONECT   18   19   20   32
CONECT   19   61   62   63
CONECT   20   21   64   65
CONECT   21   22   66   67
CONECT   22   23   24   68
CONECT   23   69
CONECT   24   25   26   32
CONECT   25   70   71   72
CONECT   26   27   73   74
CONECT   27   28
CONECT   28   29   29   30   30
CONECT   28   31
CONECT   31   75
CONECT   32   33   76
CONECT   33   34   77   78
CONECT   34   35   79   80
CONECT   35   36
CONECT   36   81   82   83
CONECT   37   38   84
CONECT   38   85   86
END

HMDB0004309
     RDKit          3D
Triterpenoid
 86 90  0  0  0  0  0  0  0  0999 V2000
   -4.9521   -0.4264   -3.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9258    0.4205   -2.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3515    1.8570   -2.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7949   -0.0103   -0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4181   -1.2291   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9642   -1.5402   -0.0471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8226   -2.9939   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738   -3.8729    0.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -3.3597   -1.6831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173   -1.4707    1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696   -1.5952    1.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -0.6440    0.7746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6344    0.7231    1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949   -0.9551   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -1.4315   -1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690   -1.6992   -1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037   -0.6848   -0.2333 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5079   -0.5399   -0.1463 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1996   -1.8249    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649   -0.0396   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    0.6564   -1.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9772    0.8780   -0.2822 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9000   -0.1446    0.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964    1.1606    0.8954 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8951    0.7536    2.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735    2.6885    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245    3.2607    1.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362    4.9121    1.4019 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.1639    5.3211    2.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023    5.3288    1.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5280    5.6857   -0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559    0.5545    0.8264 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2850    0.0885    2.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593    0.0806    2.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -0.8809    1.0243 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4792   -2.2362    1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976   -0.7828   -1.0133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5177    0.5709   -1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5875    0.1115   -3.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9746   -0.5416   -3.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5065   -1.3963   -3.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4738    2.4158   -2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7422    2.3761   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1302    1.8446   -3.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8985    0.8841   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8380   -0.1187   -1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0299   -2.0821   -0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8541   -1.1270    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387   -3.3387   -2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833   -2.3792    1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473   -0.6380    1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457   -2.6208    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -1.3097    2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    0.7362    2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425    0.8073    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471    1.5633    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996   -1.6782   -2.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665   -2.7579   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -1.6480   -2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611    0.3139   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967   -2.6590   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337   -2.0234   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -1.9242    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294    0.5360   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715   -0.9647   -2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776    1.6705   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9984    0.1880   -2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6510    1.7777   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -0.5981   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023   -0.2614    2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    1.4309    2.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742    0.9493    1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031    2.9567    1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    3.1100    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3772    5.0121   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274    1.3765    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402   -0.7991    2.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211    0.9286    2.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -0.2443    3.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130    1.1384    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322   -2.2395    2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -3.0795    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224   -2.3014    2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609   -1.3491   -1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6727    1.3337   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373    0.9201   -2.2045 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  1  6
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  2  0
 28 31  1  0
 24 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 14 37  1  0
 37 38  1  0
 38  2  1  0
 37  6  1  0
 35 12  1  0
 35 17  1  0
 32 18  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  6
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  6
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 31 75  1  0
 32 76  1  6
 33 77  1  0
 33 78  1  0
 34 79  1  0
 34 80  1  0
 36 81  1  0
 36 82  1  0
 36 83  1  0
 37 84  1  6
 38 85  1  0
 38 86  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Triterpene	MeSH
Triterpenes	MeSH
Triterpenoids	MeSH
(4AS,6as,6BR,8ar,9R,10S,12ar,12BR,14BS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator, HMDB
(4AS,6as,6BR,8ar,9R,10S,12ar,12BR,14BS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(sulphooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator, HMDB
(4AS,6as,6BR,8ar,9R,10S,12ar,12BR,14BS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(sulphooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid	Generator, HMDB

Chemical Formula

C₃₀H₄₈O₇S

Average Molecular Weight

552.763

Monoisotopic Molecular Weight

552.31207458

IUPAC Name

(4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

triterpenoid

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(COS(O)(=O)=O)[C@]3([H])CC[C@@]12C)C(O)=O

InChI Identifier

InChI=1S/C30H48O7S/c1-25(2)13-15-30(24(32)33)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(31)27(4,18-37-38(34,35)36)21(26)9-12-29(22,28)6/h7,20-23,31H,8-18H2,1-6H3,(H,32,33)(H,34,35,36)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1

InChI Key

XBZYWSMVVKYHQN-MYPRUECHSA-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
Steroid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Cyclic alcohol
Organic sulfuric acid or derivatives
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
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: HMDB0004309)

Source

Endogenous

Endogenous (HMDB: HMDB0004309)

Animal

Animal (HMDB: HMDB0004309)

Exogenous

Food

Food (HMDB: HMDB0004309)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0004309)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0004309)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0004309)

Lipid metabolism pathway (HMDB: HMDB0004309)

Cellular process

Cell signaling (HMDB: HMDB0004309)

Biochemical process

Lipid transport (HMDB: HMDB0004309)

Role

Biological role

Energy source (HMDB: HMDB0004309)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0004309)

Physical Properties

State

Solid

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	5.962	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0014 g/L	ALOGPS
logP	2.19	ALOGPS
logP	4.07	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	145.39 m³·mol⁻¹	ChemAxon
Polarizability	61.45 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
DeepCCS	[M-2H]-	252.762	30932474
DeepCCS	[M+Na]+	226.907	30932474
AllCCS	[M+H]+	227.5	32859911
AllCCS	[M+H-H2O]+	226.3	32859911
AllCCS	[M+NH4]+	228.6	32859911
AllCCS	[M+Na]+	228.9	32859911
AllCCS	[M-H]-	220.2	32859911
AllCCS	[M+Na-2H]-	223.0	32859911
AllCCS	[M+HCOO]-	226.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.67 minutes	32390414
Predicted by Siyang on May 30, 2022	18.6648 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.91 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3195.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	249.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	245.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	173.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	672.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	810.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	965.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	117.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1495.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	630.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1965.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	546.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	551.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	208.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	369.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Triterpenoid	[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(COS(O)(=O)=O)[C@]3([H])CC[C@@]12C)C(O)=O	3748.6	Standard polar	33892256
Triterpenoid	[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(COS(O)(=O)=O)[C@]3([H])CC[C@@]12C)C(O)=O	3982.3	Standard non polar	33892256
Triterpenoid	[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(COS(O)(=O)=O)[C@]3([H])CC[C@@]12C)C(O)=O	4439.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Triterpenoid,1TMS,isomer #1	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C)[C@@](C)(COS(=O)(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1	4314.2	Semi standard non polar	33892256
Triterpenoid,1TMS,isomer #2	CC1(C)CC[C@]2(C(=O)O[Si](C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COS(=O)(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1	4192.2	Semi standard non polar	33892256
Triterpenoid,1TMS,isomer #3	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COS(=O)(=O)O[Si](C)(C)C)[C@@H]5CC[C@]43C)[C@@H]2C1	4345.7	Semi standard non polar	33892256
Triterpenoid,2TMS,isomer #1	CC1(C)CC[C@]2(C(=O)O[Si](C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C)[C@@](C)(COS(=O)(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1	4212.5	Semi standard non polar	33892256
Triterpenoid,2TMS,isomer #2	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C)[C@@](C)(COS(=O)(=O)O[Si](C)(C)C)[C@@H]5CC[C@]43C)[C@@H]2C1	4336.7	Semi standard non polar	33892256
Triterpenoid,2TMS,isomer #3	CC1(C)CC[C@]2(C(=O)O[Si](C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COS(=O)(=O)O[Si](C)(C)C)[C@@H]5CC[C@]43C)[C@@H]2C1	4231.0	Semi standard non polar	33892256
Triterpenoid,3TMS,isomer #1	CC1(C)CC[C@]2(C(=O)O[Si](C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C)[C@@](C)(COS(=O)(=O)O[Si](C)(C)C)[C@@H]5CC[C@]43C)[C@@H]2C1	4222.8	Semi standard non polar	33892256
Triterpenoid,3TMS,isomer #1	CC1(C)CC[C@]2(C(=O)O[Si](C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C)[C@@](C)(COS(=O)(=O)O[Si](C)(C)C)[C@@H]5CC[C@]43C)[C@@H]2C1	4654.7	Standard non polar	33892256
Triterpenoid,3TMS,isomer #1	CC1(C)CC[C@]2(C(=O)O[Si](C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C)[C@@](C)(COS(=O)(=O)O[Si](C)(C)C)[C@@H]5CC[C@]43C)[C@@H]2C1	4655.2	Standard polar	33892256
Triterpenoid,1TBDMS,isomer #1	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(COS(=O)(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1	4530.4	Semi standard non polar	33892256
Triterpenoid,1TBDMS,isomer #2	CC1(C)CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COS(=O)(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1	4450.9	Semi standard non polar	33892256
Triterpenoid,1TBDMS,isomer #3	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]5CC[C@]43C)[C@@H]2C1	4511.2	Semi standard non polar	33892256
Triterpenoid,2TBDMS,isomer #1	CC1(C)CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(COS(=O)(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1	4670.0	Semi standard non polar	33892256
Triterpenoid,2TBDMS,isomer #2	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]5CC[C@]43C)[C@@H]2C1	4714.8	Semi standard non polar	33892256
Triterpenoid,2TBDMS,isomer #3	CC1(C)CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]5CC[C@]43C)[C@@H]2C1	4647.4	Semi standard non polar	33892256
Triterpenoid,3TBDMS,isomer #1	CC1(C)CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]5CC[C@]43C)[C@@H]2C1	4825.9	Semi standard non polar	33892256
Triterpenoid,3TBDMS,isomer #1	CC1(C)CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]5CC[C@]43C)[C@@H]2C1	5440.7	Standard non polar	33892256
Triterpenoid,3TBDMS,isomer #1	CC1(C)CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]5CC[C@]43C)[C@@H]2C1	4800.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Triterpenoid GC-MS (Non-derivatized) - 70eV, Positive	splash10-02g9-0105190000-a21da8a762ea333e6018	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triterpenoid GC-MS ("Triterpenoid,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triterpenoid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triterpenoid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triterpenoid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triterpenoid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triterpenoid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triterpenoid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triterpenoid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triterpenoid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triterpenoid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triterpenoid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triterpenoid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triterpenoid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	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 - Triterpenoid 10V, Positive-QTOF	splash10-000i-0000390000-59d15a777910e49dc4e5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triterpenoid 20V, Positive-QTOF	splash10-052r-1000930000-235f608c73ed9a9170da	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triterpenoid 40V, Positive-QTOF	splash10-000j-3229630000-30d7abe8db83e7499a85	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triterpenoid 10V, Negative-QTOF	splash10-0udi-0000290000-e6ab67a1cf3cf8c8b7fb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triterpenoid 20V, Negative-QTOF	splash10-0ka2-3001960000-03df1d379af282073c93	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triterpenoid 40V, Negative-QTOF	splash10-0002-6003900000-46f0b37b9ae97913de11	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triterpenoid 10V, Positive-QTOF	splash10-0udr-0000290000-ddf45f409483aa7f3dcd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triterpenoid 20V, Positive-QTOF	splash10-0f79-1395120000-50219473deb8c64b9b2b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triterpenoid 40V, Positive-QTOF	splash10-00si-6839100000-aa8fc2f5777869f344c7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triterpenoid 10V, Negative-QTOF	splash10-0udi-0000090000-2c429fa677d41e0e110f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triterpenoid 20V, Negative-QTOF	splash10-0pb9-0000090000-ad606ff6dcbc6c91f51a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triterpenoid 40V, Negative-QTOF	splash10-01pp-9300840000-67d6d7bb09d59e72c3ce	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

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

Triterpene

METLIN ID

Not Available

PubChem Compound

451674

PDB ID

Not Available

ChEBI ID

27151

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

Not Available

Showing metabocard for Triterpenoid (HMDB0004309)

MOL for HMDB0004309 (Triterpenoid)

3D MOL for HMDB0004309 (Triterpenoid)

3D SDF for HMDB0004309 (Triterpenoid)

3D-SDF for HMDB0004309 (Triterpenoid)

PDB for HMDB0004309 (Triterpenoid)

3D PDB for HMDB0004309 (Triterpenoid)

SMILES for HMDB0004309 (Triterpenoid)

INCHI for HMDB0004309 (Triterpenoid)

Structure for HMDB0004309 (Triterpenoid)

3D Structure for HMDB0004309 (Triterpenoid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra