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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:37:46 UTC

Update Date

2022-03-07 02:55:43 UTC

HMDB ID

HMDB0038337

Secondary Accession Numbers

HMDB38337

Metabolite Identification

Common Name

Helianyl octanoate

Description

Helianyl octanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Helianyl octanoate.

Structure

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


  Mrv0541 05061310232D          

 40 42  0  0  0  0            999 V2000
   -9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -3.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 22 21  1  0  0  0  0
 24 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 16  1  0  0  0  0
 28  2  1  0  0  0  0
 28  3  1  0  0  0  0
 28 17  2  0  0  0  0
 29  4  1  0  0  0  0
 29  5  1  0  0  0  0
 30  6  1  0  0  0  0
 30 18  1  0  0  0  0
 31 21  1  0  0  0  0
 31 29  2  0  0  0  0
 32 23  1  0  0  0  0
 32 30  1  0  0  0  0
 33 19  1  0  0  0  0
 33 31  1  0  0  0  0
 34 22  1  0  0  0  0
 35 20  1  0  0  0  0
 36  7  1  0  0  0  0
 36 25  1  0  0  0  0
 36 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37  8  1  0  0  0  0
 37 26  1  0  0  0  0
 37 32  1  0  0  0  0
 38  9  1  0  0  0  0
 38 24  1  0  0  0  0
 38 34  1  0  0  0  0
 38 37  1  0  0  0  0
 39 35  2  0  0  0  0
 40 27  1  0  0  0  0
 40 35  1  0  0  0  0
M  END

HMDB0038337
     RDKit          3D
Helianyl octanoate
106108  0  0  0  0  0  0  0  0999 V2000
   11.8277   -0.4518    1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5291    0.0053    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8711    0.3135   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9096    0.8559   -1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6598    0.1816   -1.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6788    0.0237   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3844   -0.6501   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984   -0.7461   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741   -1.7159    0.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    0.2128    0.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114    0.0470    1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931    1.1176    1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898    1.3258    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172    0.4039   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -0.8719   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -0.9005   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656    0.3294   -2.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270   -2.2364   -2.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -2.2087   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8724   -2.2226    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -0.8248    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445    0.1887    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061   -0.3486    2.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651    1.4802    0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157    1.4474    1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303    0.1749    1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390   -0.5920    2.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8883    0.1931    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5732    1.4655    0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4864    2.0584    2.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0354    1.4036    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5318    0.8815   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0441    0.9840   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7553   -0.1052   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1192   -1.4665   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2411   -0.0225   -1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0289   -0.8036   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346   -1.6723   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852   -0.5377   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0463    0.3062   -1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5335   -0.4791    2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1824   -1.3994    1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5158    0.4024    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9412   -0.9668    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1009    0.7855    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3594   -0.6034   -0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7374    1.0735   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4720    1.0492   -2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6852    1.9601   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8392   -0.8166   -2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1123    0.7548   -2.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3140    1.0051   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0497   -0.6087    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5887   -1.6490   -1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8961   -0.0529   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394    0.1824    2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3366   -0.9792    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486    2.0666    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    1.1217    2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    2.2152    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1994    1.8674   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734    0.9673   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220    1.1481   -2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    0.6974   -2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    0.0555   -3.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882   -2.6252   -2.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823   -2.0301   -3.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246   -2.8847   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727   -3.0078   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749   -2.5879    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617   -2.6013    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4745   -2.8906   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952   -0.7318   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558   -1.1293    2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    0.5175    2.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305   -0.7282    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420    2.0471    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0375    2.1198    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701    1.7693    2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809    2.3026    0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503   -1.5806    2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3575   -0.8924    2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    0.0227    3.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4625   -0.3555    1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1277    2.3024    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5179    2.3797    2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8922    2.9747    2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1266    1.3362    2.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5184    2.4298    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5740    0.8199    1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1356    1.5073   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3420   -0.1797   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5208    1.9386   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8883   -2.2527   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4852   -1.6748   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5403   -1.5467   -2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6383    0.8227   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5785    0.1327   -2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6728   -0.9493   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0992   -0.4325   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8184   -1.5797   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788   -2.2430    0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813   -2.2568   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670    1.0671   -1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2590   -0.3735   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806    0.8005   -1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  3
 34 35  1  0
 34 36  1  0
 28 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 22 14  1  0
 39 26  1  0
 39 21  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  7 55  1  0
 11 56  1  0
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 12 58  1  0
 12 59  1  0
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 13 61  1  0
 14 62  1  0
 17 63  1  0
 17 64  1  0
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 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 23 74  1  0
 23 75  1  0
 23 76  1  0
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 24 78  1  0
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 27 81  1  0
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 28 84  1  0
 29 85  1  0
 30 86  1  0
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 30 88  1  0
 31 89  1  0
 31 90  1  0
 32 91  1  0
 32 92  1  0
 33 93  1  0
 35 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 36 99  1  0
 37100  1  0
 37101  1  0
 38102  1  0
 38103  1  0
 40104  1  0
 40105  1  0
 40106  1  0
M  END


  Mrv0541 05061310232D          

 40 42  0  0  0  0            999 V2000
   -9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -3.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5152   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5304   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 17 15  1  0  0  0  0
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 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 22 21  1  0  0  0  0
 24 23  1  0  0  0  0
 26 25  1  0  0  0  0
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 38  9  1  0  0  0  0
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 38 37  1  0  0  0  0
 39 35  2  0  0  0  0
 40 27  1  0  0  0  0
 40 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038337

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC(=O)OCCCC1C(CCC2C3(C)CCC(C(C)CCC=C(C)C)C3(C)CCC12C)=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H66O2/c1-10-11-12-13-14-20-35(39)40-27-16-19-33-31(29(4)5)21-22-34-36(33,7)25-26-37(8)32(23-24-38(34,37)9)30(6)18-15-17-28(2)3/h17,30,32-34H,10-16,18-27H2,1-9H3

> <INCHI_KEY>
AFZHQMQGUKDWSJ-UHFFFAOYSA-N

> <FORMULA>
C38H66O2

> <MOLECULAR_WEIGHT>
554.9294

> <EXACT_MASS>
554.506281356

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
72.63186111304135

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-(propan-2-ylidene)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl octanoate

> <ALOGPS_LOGP>
9.86

> <JCHEM_LOGP>
11.473557001333335

> <ALOGPS_LOGS>
-7.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032728546559534

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
173.66940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.75e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-(propan-2-ylidene)-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl octanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038337
     RDKit          3D
Helianyl octanoate
106108  0  0  0  0  0  0  0  0999 V2000
   11.8277   -0.4518    1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5291    0.0053    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8711    0.3135   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9096    0.8559   -1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6598    0.1816   -1.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6788    0.0237   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3844   -0.6501   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984   -0.7461   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741   -1.7159    0.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    0.2128    0.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114    0.0470    1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931    1.1176    1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898    1.3258    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172    0.4039   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -0.8719   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -0.9005   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656    0.3294   -2.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270   -2.2364   -2.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -2.2087   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8724   -2.2226    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -0.8248    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445    0.1887    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061   -0.3486    2.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651    1.4802    0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157    1.4474    1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303    0.1749    1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390   -0.5920    2.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8883    0.1931    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5732    1.4655    0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4864    2.0584    2.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0354    1.4036    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5318    0.8815   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0441    0.9840   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7553   -0.1052   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1192   -1.4665   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2411   -0.0225   -1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0289   -0.8036   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346   -1.6723   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852   -0.5377   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0463    0.3062   -1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5335   -0.4791    2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1824   -1.3994    1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5158    0.4024    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9412   -0.9668    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1009    0.7855    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3594   -0.6034   -0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7374    1.0735   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4720    1.0492   -2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6852    1.9601   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8392   -0.8166   -2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1123    0.7548   -2.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3140    1.0051   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0497   -0.6087    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5887   -1.6490   -1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8961   -0.0529   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394    0.1824    2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3366   -0.9792    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486    2.0666    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    1.1217    2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    2.2152    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1994    1.8674   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734    0.9673   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220    1.1481   -2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    0.6974   -2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    0.0555   -3.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882   -2.6252   -2.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823   -2.0301   -3.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246   -2.8847   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727   -3.0078   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749   -2.5879    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617   -2.6013    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4745   -2.8906   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952   -0.7318   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558   -1.1293    2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    0.5175    2.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305   -0.7282    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9328    0.0227    3.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4625   -0.3555    1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1277    2.3024    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5179    2.3797    2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8922    2.9747    2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1266    1.3362    2.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5184    2.4298    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5740    0.8199    1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1356    1.5073   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3420   -0.1797   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5208    1.9386   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8883   -2.2527   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4852   -1.6748   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5403   -1.5467   -2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6383    0.8227   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5785    0.1327   -2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6728   -0.9493   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0992   -0.4325   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8184   -1.5797   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788   -2.2430    0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813   -2.2568   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670    1.0671   -1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2590   -0.3735   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806    0.8005   -1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
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  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  7 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 17 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 23 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 27 81  1  0
 27 82  1  0
 27 83  1  0
 28 84  1  0
 29 85  1  0
 30 86  1  0
 30 87  1  0
 30 88  1  0
 31 89  1  0
 31 90  1  0
 32 91  1  0
 32 92  1  0
 33 93  1  0
 35 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 36 99  1  0
 37100  1  0
 37101  1  0
 38102  1  0
 38103  1  0
 40104  1  0
 40105  1  0
 40106  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -17.338   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.079  -5.830   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.542  -6.655   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.577  -3.085   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.828  -1.532   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.828   3.072   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.671   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.590  -3.725   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.096  -4.045   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.114  -2.261   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.132   2.016   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.572  -5.510   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.608  -1.941   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.132  -0.476   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   28                                                            
CONECT    3   28                                                            
CONECT    4   29                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7   36                                                            
CONECT    8   37                                                            
CONECT    9   38                                                            
CONECT   10    1   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   20                                                       
CONECT   15   17   18                                                       
CONECT   16   19   27                                                       
CONECT   17   15   28                                                       
CONECT   18   15   30                                                       
CONECT   19   16   33                                                       
CONECT   20   14   35                                                       
CONECT   21   22   31                                                       
CONECT   22   21   34                                                       
CONECT   23   24   32                                                       
CONECT   24   23   38                                                       
CONECT   25   26   36                                                       
CONECT   26   25   37                                                       
CONECT   27   16   40                                                       
CONECT   28    2    3   17                                                  
CONECT   29    4    5   31                                                  
CONECT   30    6   18   32                                                  
CONECT   31   21   29   33                                                  
CONECT   32   23   30   37                                                  
CONECT   33   19   31   36                                                  
CONECT   34   22   36   38                                                  
CONECT   35   20   39   40                                                  
CONECT   36    7   25   33   34                                             
CONECT   37    8   26   32   38                                             
CONECT   38    9   24   34   37                                             
CONECT   39   35                                                            
CONECT   40   27   35                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

COMPND    HMDB0038337
HETATM    1  C1  UNL     1      11.828  -0.452   1.638  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.529   0.005   0.892  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.871   0.313  -0.509  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.910   0.856  -1.454  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.660   0.182  -1.838  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.679   0.024  -0.742  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.384  -0.650  -1.253  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.498  -0.746  -0.064  1.00  0.00           C  
HETATM    9  O1  UNL     1       5.674  -1.716   0.718  1.00  0.00           O  
HETATM   10  O2  UNL     1       4.518   0.213   0.157  1.00  0.00           O  
HETATM   11  C9  UNL     1       3.711   0.047   1.319  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.693   1.118   1.483  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.690   1.326   0.459  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.717   0.404  -0.036  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.031  -0.872  -0.662  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.703  -0.901  -1.808  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.166   0.329  -2.515  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.027  -2.236  -2.438  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.607  -2.209  -0.106  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.872  -2.223   0.290  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.358  -0.825   0.023  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.544   0.189   0.845  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.006  -0.349   2.120  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.265   1.480   0.975  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.716   1.447   1.297  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.430   0.175   1.128  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.339  -0.592   2.437  1.00  0.00           C  
HETATM   28  C26 UNL     1      -4.888   0.193   0.760  1.00  0.00           C  
HETATM   29  C27 UNL     1      -5.573   1.465   0.757  1.00  0.00           C  
HETATM   30  C28 UNL     1      -5.486   2.058   2.195  1.00  0.00           C  
HETATM   31  C29 UNL     1      -7.035   1.404   0.482  1.00  0.00           C  
HETATM   32  C30 UNL     1      -7.532   0.881  -0.804  1.00  0.00           C  
HETATM   33  C31 UNL     1      -9.044   0.984  -0.848  1.00  0.00           C  
HETATM   34  C32 UNL     1      -9.755  -0.105  -0.995  1.00  0.00           C  
HETATM   35  C33 UNL     1      -9.119  -1.466  -1.123  1.00  0.00           C  
HETATM   36  C34 UNL     1     -11.241  -0.022  -1.041  1.00  0.00           C  
HETATM   37  C35 UNL     1      -5.029  -0.804  -0.341  1.00  0.00           C  
HETATM   38  C36 UNL     1      -3.735  -1.672  -0.188  1.00  0.00           C  
HETATM   39  C37 UNL     1      -2.785  -0.538  -0.025  1.00  0.00           C  
HETATM   40  C38 UNL     1      -3.046   0.306  -1.285  1.00  0.00           C  
HETATM   41  H1  UNL     1      11.533  -0.479   2.701  1.00  0.00           H  
HETATM   42  H2  UNL     1      12.182  -1.399   1.231  1.00  0.00           H  
HETATM   43  H3  UNL     1      12.516   0.402   1.504  1.00  0.00           H  
HETATM   44  H4  UNL     1       9.941  -0.967   0.935  1.00  0.00           H  
HETATM   45  H5  UNL     1      10.101   0.785   1.501  1.00  0.00           H  
HETATM   46  H6  UNL     1      11.359  -0.603  -0.975  1.00  0.00           H  
HETATM   47  H7  UNL     1      11.737   1.074  -0.455  1.00  0.00           H  
HETATM   48  H8  UNL     1      10.472   1.049  -2.436  1.00  0.00           H  
HETATM   49  H9  UNL     1       9.685   1.960  -1.157  1.00  0.00           H  
HETATM   50  H10 UNL     1       8.839  -0.817  -2.335  1.00  0.00           H  
HETATM   51  H11 UNL     1       8.112   0.755  -2.660  1.00  0.00           H  
HETATM   52  H12 UNL     1       7.314   1.005  -0.335  1.00  0.00           H  
HETATM   53  H13 UNL     1       8.050  -0.609   0.062  1.00  0.00           H  
HETATM   54  H14 UNL     1       6.589  -1.649  -1.648  1.00  0.00           H  
HETATM   55  H15 UNL     1       5.896  -0.053  -2.021  1.00  0.00           H  
HETATM   56  H16 UNL     1       4.439   0.182   2.171  1.00  0.00           H  
HETATM   57  H17 UNL     1       3.337  -0.979   1.432  1.00  0.00           H  
HETATM   58  H18 UNL     1       3.349   2.067   1.512  1.00  0.00           H  
HETATM   59  H19 UNL     1       2.329   1.122   2.528  1.00  0.00           H  
HETATM   60  H20 UNL     1       1.070   2.215   0.868  1.00  0.00           H  
HETATM   61  H21 UNL     1       2.199   1.867  -0.398  1.00  0.00           H  
HETATM   62  H22 UNL     1       0.173   0.967  -0.889  1.00  0.00           H  
HETATM   63  H23 UNL     1       1.422   1.148  -2.484  1.00  0.00           H  
HETATM   64  H24 UNL     1       3.140   0.697  -2.200  1.00  0.00           H  
HETATM   65  H25 UNL     1       2.274   0.055  -3.594  1.00  0.00           H  
HETATM   66  H26 UNL     1       1.088  -2.625  -2.839  1.00  0.00           H  
HETATM   67  H27 UNL     1       2.682  -2.030  -3.299  1.00  0.00           H  
HETATM   68  H28 UNL     1       2.525  -2.885  -1.681  1.00  0.00           H  
HETATM   69  H29 UNL     1       0.673  -3.008  -0.902  1.00  0.00           H  
HETATM   70  H30 UNL     1       1.275  -2.588   0.680  1.00  0.00           H  
HETATM   71  H31 UNL     1      -0.962  -2.601   1.295  1.00  0.00           H  
HETATM   72  H32 UNL     1      -1.475  -2.891  -0.363  1.00  0.00           H  
HETATM   73  H33 UNL     1      -0.995  -0.732  -1.060  1.00  0.00           H  
HETATM   74  H34 UNL     1      -0.556  -1.129   2.632  1.00  0.00           H  
HETATM   75  H35 UNL     1       0.035   0.518   2.847  1.00  0.00           H  
HETATM   76  H36 UNL     1       1.031  -0.728   2.070  1.00  0.00           H  
HETATM   77  H37 UNL     1      -0.742   2.047   1.805  1.00  0.00           H  
HETATM   78  H38 UNL     1      -1.037   2.120   0.078  1.00  0.00           H  
HETATM   79  H39 UNL     1      -2.870   1.769   2.377  1.00  0.00           H  
HETATM   80  H40 UNL     1      -3.181   2.303   0.720  1.00  0.00           H  
HETATM   81  H41 UNL     1      -2.850  -1.581   2.331  1.00  0.00           H  
HETATM   82  H42 UNL     1      -4.358  -0.892   2.817  1.00  0.00           H  
HETATM   83  H43 UNL     1      -2.933   0.023   3.267  1.00  0.00           H  
HETATM   84  H44 UNL     1      -5.463  -0.356   1.607  1.00  0.00           H  
HETATM   85  H45 UNL     1      -5.128   2.302   0.172  1.00  0.00           H  
HETATM   86  H46 UNL     1      -6.518   2.380   2.537  1.00  0.00           H  
HETATM   87  H47 UNL     1      -4.892   2.975   2.233  1.00  0.00           H  
HETATM   88  H48 UNL     1      -5.127   1.336   2.917  1.00  0.00           H  
HETATM   89  H49 UNL     1      -7.518   2.430   0.621  1.00  0.00           H  
HETATM   90  H50 UNL     1      -7.574   0.820   1.312  1.00  0.00           H  
HETATM   91  H51 UNL     1      -7.136   1.507  -1.643  1.00  0.00           H  
HETATM   92  H52 UNL     1      -7.342  -0.180  -1.009  1.00  0.00           H  
HETATM   93  H53 UNL     1      -9.521   1.939  -0.760  1.00  0.00           H  
HETATM   94  H54 UNL     1      -9.888  -2.253  -1.136  1.00  0.00           H  
HETATM   95  H55 UNL     1      -8.485  -1.675  -0.222  1.00  0.00           H  
HETATM   96  H56 UNL     1      -8.540  -1.547  -2.061  1.00  0.00           H  
HETATM   97  H57 UNL     1     -11.638   0.823  -0.443  1.00  0.00           H  
HETATM   98  H58 UNL     1     -11.579   0.133  -2.091  1.00  0.00           H  
HETATM   99  H59 UNL     1     -11.673  -0.949  -0.635  1.00  0.00           H  
HETATM  100  H60 UNL     1      -5.099  -0.432  -1.353  1.00  0.00           H  
HETATM  101  H61 UNL     1      -5.818  -1.580  -0.196  1.00  0.00           H  
HETATM  102  H62 UNL     1      -3.879  -2.243   0.724  1.00  0.00           H  
HETATM  103  H63 UNL     1      -3.581  -2.257  -1.103  1.00  0.00           H  
HETATM  104  H64 UNL     1      -3.767   1.067  -1.220  1.00  0.00           H  
HETATM  105  H65 UNL     1      -3.259  -0.374  -2.165  1.00  0.00           H  
HETATM  106  H66 UNL     1      -2.081   0.801  -1.611  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   44   45
CONECT    3    4   46   47
CONECT    4    5   48   49
CONECT    5    6   50   51
CONECT    6    7   52   53
CONECT    7    8   54   55
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   56   57
CONECT   12   13   58   59
CONECT   13   14   60   61
CONECT   14   15   22   62
CONECT   15   16   16   19
CONECT   16   17   18
CONECT   17   63   64   65
CONECT   18   66   67   68
CONECT   19   20   69   70
CONECT   20   21   71   72
CONECT   21   22   39   73
CONECT   22   23   24
CONECT   23   74   75   76
CONECT   24   25   77   78
CONECT   25   26   79   80
CONECT   26   27   28   39
CONECT   27   81   82   83
CONECT   28   29   37   84
CONECT   29   30   31   85
CONECT   30   86   87   88
CONECT   31   32   89   90
CONECT   32   33   91   92
CONECT   33   34   34   93
CONECT   34   35   36
CONECT   35   94   95   96
CONECT   36   97   98   99
CONECT   37   38  100  101
CONECT   38   39  102  103
CONECT   39   40
CONECT   40  104  105  106
END

HMDB0038337
     RDKit          3D
Helianyl octanoate
106108  0  0  0  0  0  0  0  0999 V2000
   11.8277   -0.4518    1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5291    0.0053    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8711    0.3135   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9096    0.8559   -1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6598    0.1816   -1.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6788    0.0237   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3844   -0.6501   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984   -0.7461   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741   -1.7159    0.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    0.2128    0.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114    0.0470    1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931    1.1176    1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898    1.3258    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172    0.4039   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -0.8719   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -0.9005   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656    0.3294   -2.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270   -2.2364   -2.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -2.2087   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8724   -2.2226    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -0.8248    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445    0.1887    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061   -0.3486    2.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651    1.4802    0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157    1.4474    1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303    0.1749    1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390   -0.5920    2.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8883    0.1931    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5732    1.4655    0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4864    2.0584    2.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0354    1.4036    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5318    0.8815   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0441    0.9840   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7553   -0.1052   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1192   -1.4665   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2411   -0.0225   -1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0289   -0.8036   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346   -1.6723   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852   -0.5377   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0463    0.3062   -1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5335   -0.4791    2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1824   -1.3994    1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5158    0.4024    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9412   -0.9668    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1009    0.7855    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3594   -0.6034   -0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8392   -0.8166   -2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1123    0.7548   -2.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3366   -0.9792    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486    2.0666    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    1.1217    2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    2.2152    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1994    1.8674   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734    0.9673   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1401    0.6974   -2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    0.0555   -3.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6823   -2.0301   -3.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246   -2.8847   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0348    0.5175    2.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305   -0.7282    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420    2.0471    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0375    2.1198    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701    1.7693    2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809    2.3026    0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503   -1.5806    2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3575   -0.8924    2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    0.0227    3.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4625   -0.3555    1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1277    2.3024    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5179    2.3797    2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8922    2.9747    2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1266    1.3362    2.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5184    2.4298    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5740    0.8199    1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1356    1.5073   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3420   -0.1797   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5208    1.9386   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8883   -2.2527   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4852   -1.6748   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5403   -1.5467   -2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6383    0.8227   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5785    0.1327   -2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6728   -0.9493   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0992   -0.4325   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8184   -1.5797   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788   -2.2430    0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813   -2.2568   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670    1.0671   -1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2590   -0.3735   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806    0.8005   -1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Helianyl octanoic acid	Generator
3-[3a,5a,9b-Trimethyl-3-(6-methylhept-5-en-2-yl)-7-(propan-2-ylidene)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl octanoic acid	HMDB

Chemical Formula

C₃₈H₆₆O₂

Average Molecular Weight

554.9294

Monoisotopic Molecular Weight

554.506281356

IUPAC Name

3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-(propan-2-ylidene)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl octanoate

Traditional Name

3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-(propan-2-ylidene)-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl octanoate

CAS Registry Number

290305-83-8

SMILES

CCCCCCCC(=O)OCCCC1C(CCC2C3(C)CCC(C(C)CCC=C(C)C)C3(C)CCC12C)=C(C)C

InChI Identifier

InChI=1S/C38H66O2/c1-10-11-12-13-14-20-35(39)40-27-16-19-33-31(29(4)5)21-22-34-36(33,7)25-26-37(8)32(23-24-38(34,37)9)30(6)18-15-17-28(2)3/h17,30,32-34H,10-16,18-27H2,1-9H3

InChI Key

AFZHQMQGUKDWSJ-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
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038337)
Membrane (HMDB: HMDB0038337)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038337)

Source

Endogenous

Endogenous (HMDB: HMDB0038337)

Plant

Plant (HMDB: HMDB0038337)

Animal

Animal (HMDB: HMDB0038337)

Exogenous

Food

Food (HMDB: HMDB0038337)

Herb and spice

Oilseed crop

Sunflower (FooDB: FOOD00086)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038337)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038337)

Cellular process

Cell signaling (HMDB: HMDB0038337)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038337)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038337)

Nutrient

Nutrient (HMDB: HMDB0038337)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038337)

Emulsifier (HMDB: HMDB0038337)

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	5.2e-11 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.8e-05 g/L	ALOGPS
logP	9.86	ALOGPS
logP	11.47	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	173.67 m³·mol⁻¹	ChemAxon
Polarizability	72.63 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	232.605	31661259
DarkChem	[M-H]-	228.248	31661259
DeepCCS	[M-2H]-	277.774	30932474
DeepCCS	[M+Na]+	253.34	30932474
AllCCS	[M+H]+	250.6	32859911
AllCCS	[M+H-H2O]+	249.6	32859911
AllCCS	[M+NH4]+	251.5	32859911
AllCCS	[M+Na]+	251.7	32859911
AllCCS	[M-H]-	220.9	32859911
AllCCS	[M+Na-2H]-	225.5	32859911
AllCCS	[M+HCOO]-	230.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Helianyl octanoate	CCCCCCCC(=O)OCCCC1C(CCC2C3(C)CCC(C(C)CCC=C(C)C)C3(C)CCC12C)=C(C)C	3815.2	Standard polar	33892256
Helianyl octanoate	CCCCCCCC(=O)OCCCC1C(CCC2C3(C)CCC(C(C)CCC=C(C)C)C3(C)CCC12C)=C(C)C	3729.3	Standard non polar	33892256
Helianyl octanoate	CCCCCCCC(=O)OCCCC1C(CCC2C3(C)CCC(C(C)CCC=C(C)C)C3(C)CCC12C)=C(C)C	3857.8	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 - Helianyl octanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0170-9316580000-ec047b37dfc2aa66360d	2017-09-01	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 - Helianyl octanoate 10V, Positive-QTOF	splash10-0bvi-1301390000-a055840a014c7b2f3a22	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Helianyl octanoate 20V, Positive-QTOF	splash10-02di-9503720000-b4453744f70164a6f3f6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Helianyl octanoate 40V, Positive-QTOF	splash10-0aou-9113310000-acb79337cbfb23af01b3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Helianyl octanoate 10V, Negative-QTOF	splash10-0ufr-0700290000-3e79596026a802b599d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Helianyl octanoate 20V, Negative-QTOF	splash10-004l-1900220000-4674c7362312c8aca8dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Helianyl octanoate 40V, Negative-QTOF	splash10-054o-9501300000-200662af37221a046b88	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Helianyl octanoate 10V, Positive-QTOF	splash10-090r-9102130000-8504e463b7c1eb4855be	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Helianyl octanoate 20V, Positive-QTOF	splash10-0aor-9002200000-6ab57bf873fc863891cc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Helianyl octanoate 40V, Positive-QTOF	splash10-0aor-9002000000-4cb5a4c7854d346b6642	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Helianyl octanoate 10V, Negative-QTOF	splash10-0udi-0000090000-b22e0ce9cee71b6a4bb8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Helianyl octanoate 20V, Negative-QTOF	splash10-0udi-0001190000-6696b58e1e5ac18d2bbe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Helianyl octanoate 40V, Negative-QTOF	splash10-00mn-1409220000-4ee1f2f3009c6ada597e	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017672

KNApSAcK ID

C00037248

Chemspider ID

35014548

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752338

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1867421

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Helianyl octanoate (HMDB0038337)

MOL for HMDB0038337 (Helianyl octanoate)

3D MOL for HMDB0038337 (Helianyl octanoate)

3D SDF for HMDB0038337 (Helianyl octanoate)

3D-SDF for HMDB0038337 (Helianyl octanoate)

PDB for HMDB0038337 (Helianyl octanoate)

3D PDB for HMDB0038337 (Helianyl octanoate)

SMILES for HMDB0038337 (Helianyl octanoate)

INCHI for HMDB0038337 (Helianyl octanoate)

Structure for HMDB0038337 (Helianyl octanoate)

3D Structure for HMDB0038337 (Helianyl octanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra