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Showing metabocard for Ananasic acid (HMDB0038116)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:24:01 UTC
Update Date2022-03-07 02:55:38 UTC
HMDB IDHMDB0038116
Secondary Accession Numbers
  • HMDB38116
Metabolite Identification
Common NameAnanasic acid
DescriptionAnanasic acid, also known as ananasate, belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Based on a literature review a small amount of articles have been published on Ananasic acid.
Structure
Data?1601230588
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038116 (Ananasic acid)


  Mrv1652303081917472D          

 38 42  0  0  0  0            999 V2000
 9997.515810000.9940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.517810000.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.657710001.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6577 9998.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.944410000.1577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3738 9998.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8027 9999.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0882 9999.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5172 9999.3301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.2309 9999.7438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.2309 9998.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9454 9998.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9454 9999.3313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.944410000.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.229910000.5789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.5124 9997.7913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2832 9997.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3254 9997.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5225 9998.5027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.0855 9998.5061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.8000 9998.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.658910000.5788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6589 9999.7538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.4435 9999.4989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.928410000.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.443610000.8338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.443610001.6588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.159310002.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.872910001.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.586710002.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.302410001.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.016010002.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.733910001.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.016010002.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.302410000.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.729510002.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.159310001.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.6985 9998.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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 15 10  1  0  0  0  0
 13  5  1  1  0  0  0
 10  9  1  0  0  0  0
  9  2  1  1  0  0  0
 10  2  1  1  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
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 21 19  1  0  0  0  0
 19 16  1  6  0  0  0
  8 20  1  0  0  0  0
 20  6  1  1  0  0  0
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 19 11  1  0  0  0  0
 22 23  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 37  1  6  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 26 22  1  0  0  0  0
 26 25  1  0  0  0  0
 24 38  1  6  0  0  0
 23  4  1  6  0  0  0
 13 23  1  0  0  0  0
 14 22  1  0  0  0  0
 22  3  1  1  0  0  0
M  END
Download

3D MOL for HMDB0038116 (Ananasic acid)

HMDB0038116
     RDKit          3D
Ananasic acid
 83 87  0  0  0  0  0  0  0  0999 V2000
    7.1857    0.4850   -1.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.1474   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2611    0.9985    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    0.2395    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948   -0.6413   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -1.3362   -0.4291 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4852   -2.1307    0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -0.3741   -0.3176 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0881    0.5120   -1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374    0.6054   -1.9374 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2635    1.8922   -2.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412    0.1161   -0.7068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0140    1.1753    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593   -0.3260   -0.9241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1962    0.8545   -1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868    0.7514   -1.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9579    0.6859    0.1282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4184    0.8611    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8061    2.3057    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2949   -0.0215   -0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7739    0.6779    1.8488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1250    0.8784    1.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2884   -0.6501    2.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7576   -0.6431    2.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773   -0.5516    0.6981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2705   -1.8234   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218   -0.9260    0.2891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0843   -1.4436    1.2975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2595   -0.6567    2.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -1.5181    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254   -1.0541   -0.3293 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8931   -2.1275   -1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3921    2.0206   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5007    2.6197    1.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3701    2.1340   -0.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5122    1.0359   -2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1150   -0.5926   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2076    0.6835   -2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4531    1.5845    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1606    0.9754    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8852   -0.3648    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907   -1.5401   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807   -0.2668   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2565   -2.0546   -1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877   -2.4030    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333   -1.5160    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969   -3.1281    0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    0.2559    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    0.1280   -2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    1.5662   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094   -0.0576   -2.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496    2.4955   -2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    2.1493   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699    0.9841    1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439    1.4495    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285   -1.1073   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062    0.9164   -2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800    1.8333   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0971   -0.0951   -1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165    1.6734   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4356    1.5712    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0736    2.9450    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8392    2.5099    0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7935    2.5206   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3473    0.1976   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1186   -1.1014   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1718    0.1689   -1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1782    1.4602    2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3660    1.4859    2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4863   -0.7499    3.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7299   -1.5082    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4137    0.2262    2.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4332   -1.6180    2.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112   -2.7762    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -1.9989   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -2.4641    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -1.0951    3.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331   -2.5610    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -0.9355    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0566   -2.4816   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -3.0293   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953   -1.7803   -2.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2600    1.6724   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
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 12 14  1  0
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 25 26  1  0
 27 26  1  6
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  2 33  1  0
 33 34  2  0
 33 35  1  0
 31  8  1  0
 31 12  1  0
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  3 39  1  0
  4 40  1  0
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  6 44  1  6
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  7 46  1  0
  7 47  1  0
  8 48  1  1
  9 49  1  0
  9 50  1  0
 10 51  1  6
 11 52  1  0
 13 53  1  0
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 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  1
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 19 63  1  0
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 20 67  1  0
 21 68  1  1
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 28 76  1  1
 29 77  1  0
 30 78  1  0
 30 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
 35 83  1  0
M  END
Download

3D SDF for HMDB0038116 (Ananasic acid)


  Mrv1652303081917472D          

 38 42  0  0  0  0            999 V2000
 9997.515810000.9940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.517810000.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.657710001.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6577 9998.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.944410000.1577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3738 9998.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8027 9999.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0882 9999.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5172 9999.3301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.2309 9999.7438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.2309 9998.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9454 9998.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9454 9999.3313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.944410000.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.229910000.5789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.5124 9997.7913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2832 9997.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3254 9997.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5225 9998.5027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.0855 9998.5061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.8000 9998.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.658910000.5788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6589 9999.7538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.4435 9999.4989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.928410000.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.443610000.8338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.443610001.6588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.159310002.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.872910001.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.586710002.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.302410001.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.016010002.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.733910001.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.016010002.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.302410000.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.729510002.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.159310001.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.6985 9998.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15  1  1  6  0  0  0
 15 10  1  0  0  0  0
 13  5  1  1  0  0  0
 10  9  1  0  0  0  0
  9  2  1  1  0  0  0
 10  2  1  1  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 19 16  1  6  0  0  0
  8 20  1  0  0  0  0
 20  6  1  1  0  0  0
 19  9  1  0  0  0  0
 19 11  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  6  0  0  0
 27 28  1  0  0  0  0
 27 36  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 26 22  1  0  0  0  0
 26 25  1  0  0  0  0
 24 38  1  6  0  0  0
 23  4  1  6  0  0  0
 13 23  1  0  0  0  0
 14 22  1  0  0  0  0
 22  3  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0038116

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(C[C@H](O)[C@@]2(C)[C@]3([H])CC[C@]4([H])[C@]5(C[C@@]35[C@H](O)C[C@]12C)CC[C@H](O)C4(C)C)[C@H](C)CC\C=C(/C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-17(8-7-9-18(2)25(34)35)19-14-23(32)28(6)21-11-10-20-26(3,4)22(31)12-13-29(20)16-30(21,29)24(33)15-27(19,28)5/h9,17,19-24,31-33H,7-8,10-16H2,1-6H3,(H,34,35)/b18-9+/t17-,19-,20+,21+,22+,23+,24-,27-,28-,29-,30+/m1/s1

> <INCHI_KEY>
ITIWNCJDHYQADX-MYPSPUFHSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.709

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.55466220651836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6R)-2-methyl-6-[(1R,3R,6S,8R,11S,12S,13S,15R,16R,18R)-6,13,18-trihydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]hept-2-enoic acid

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
4.277732844333334

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.489408096368283

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.58201662771397

> <JCHEM_PKA_STRONGEST_BASIC>
0.027447360084833172

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
136.78139999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6R)-2-methyl-6-[(1R,3R,6S,8R,11S,12S,13S,15R,16R,18R)-6,13,18-trihydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]hept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0038116 (Ananasic acid)

HMDB0038116
     RDKit          3D
Ananasic acid
 83 87  0  0  0  0  0  0  0  0999 V2000
    7.1857    0.4850   -1.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.1474   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2611    0.9985    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    0.2395    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948   -0.6413   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -1.3362   -0.4291 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4852   -2.1307    0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -0.3741   -0.3176 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0881    0.5120   -1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374    0.6054   -1.9374 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2635    1.8922   -2.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412    0.1161   -0.7068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0140    1.1753    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593   -0.3260   -0.9241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1962    0.8545   -1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868    0.7514   -1.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9579    0.6859    0.1282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4184    0.8611    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8061    2.3057    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2949   -0.0215   -0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7739    0.6779    1.8488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1250    0.8784    1.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2884   -0.6501    2.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7576   -0.6431    2.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773   -0.5516    0.6981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2705   -1.8234   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218   -0.9260    0.2891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0843   -1.4436    1.2975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2595   -0.6567    2.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -1.5181    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254   -1.0541   -0.3293 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8931   -2.1275   -1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3921    2.0206   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5007    2.6197    1.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3701    2.1340   -0.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5122    1.0359   -2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1150   -0.5926   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2076    0.6835   -2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4531    1.5845    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1606    0.9754    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8852   -0.3648    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907   -1.5401   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807   -0.2668   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2565   -2.0546   -1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877   -2.4030    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333   -1.5160    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969   -3.1281    0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    0.2559    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    0.1280   -2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    1.5662   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094   -0.0576   -2.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496    2.4955   -2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    2.1493   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699    0.9841    1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439    1.4495    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285   -1.1073   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062    0.9164   -2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800    1.8333   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0971   -0.0951   -1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165    1.6734   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4356    1.5712    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0736    2.9450    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8392    2.5099    0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7935    2.5206   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3473    0.1976   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1186   -1.1014   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1718    0.1689   -1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1782    1.4602    2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3660    1.4859    2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4863   -0.7499    3.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7299   -1.5082    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4137    0.2262    2.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4332   -1.6180    2.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112   -2.7762    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -1.9989   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -2.4641    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -1.0951    3.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331   -2.5610    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -0.9355    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0566   -2.4816   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -3.0293   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953   -1.7803   -2.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2600    1.6724   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 25 24  1  1
 25 26  1  0
 27 26  1  6
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  6
  2 33  1  0
 33 34  2  0
 33 35  1  0
 31  8  1  0
 31 12  1  0
 27 14  1  0
 25 17  1  0
 27 25  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  6
  7 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  1
  9 49  1  0
  9 50  1  0
 10 51  1  6
 11 52  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  6
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  1
 19 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  1
 22 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 26 74  1  0
 26 75  1  0
 28 76  1  1
 29 77  1  0
 30 78  1  0
 30 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
 35 83  1  0
M  END
Download

PDB for HMDB0038116 (Ananasic acid)

HEADER    PROTEIN                                 08-MAR-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-MAR-19         0                                  
HETATM    1  O   UNK     0    8662.0298668.522   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8662.0338666.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8666.0288669.297   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8666.0288664.659   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0    8664.6968666.961   0.000  0.00  0.00           H+0
HETATM    6  O   UNK     0    8658.0318663.098   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8660.6988666.186   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8659.3658665.416   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8662.0328665.416   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8663.3648666.188   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8663.3648663.108   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8664.6988663.878   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8664.6988665.418   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8664.6968668.517   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8663.3628667.747   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0    8662.0238662.544   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0    8659.7298661.903   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8661.6748661.922   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8662.0428663.872   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8659.3608663.878   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8660.6938663.108   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8666.0308667.747   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8666.0308666.207   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8667.4958665.731   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8668.4008666.977   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8667.4958668.223   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8667.4958669.763   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8668.8318670.533   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8670.1638669.763   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8671.4958670.533   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8672.8318669.763   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8674.1638670.533   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0    8675.5038669.763   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0    8674.1638672.073   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0    8672.8318668.223   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8666.1628670.533   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0    8668.8318668.993   0.000  0.00  0.00           H+0
HETATM   38  O   UNK     0    8667.9718664.267   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2    9   10                                                       
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5   13                                                            
CONECT    6   20                                                            
CONECT    7    8    9                                                       
CONECT    8    7   20                                                       
CONECT    9    7   10    2   19                                             
CONECT   10   13   15    9    2                                             
CONECT   11   12   19                                                       
CONECT   12   11   13                                                       
CONECT   13   10   12    5   23                                             
CONECT   14   15   22                                                       
CONECT   15   14    1   10                                                  
CONECT   16   19                                                            
CONECT   17   21                                                            
CONECT   18   21                                                            
CONECT   19   21   16    9   11                                             
CONECT   20   21    8    6                                                  
CONECT   21   20   18   17   19                                             
CONECT   22   23   26   14    3                                             
CONECT   23   22   24    4   13                                             
CONECT   24   23   25   38                                                  
CONECT   25   24   26                                                       
CONECT   26   27   37   22   25                                             
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   31                                                            
CONECT   36   27                                                            
CONECT   37   26                                                            
CONECT   38   24                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END
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3D PDB for HMDB0038116 (Ananasic acid)

COMPND    HMDB0038116
HETATM    1  C1  UNL     1       7.186   0.485  -1.630  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.220   1.147  -0.331  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.261   0.999   0.539  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.049   0.240   0.489  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.695  -0.641  -0.624  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.333  -1.336  -0.429  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.485  -2.131   0.844  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.196  -0.374  -0.318  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.088   0.512  -1.545  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.637   0.605  -1.937  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.264   1.892  -2.304  1.00  0.00           O  
HETATM   12  C11 UNL     1      -0.041   0.116  -0.707  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.014   1.175   0.334  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.459  -0.326  -0.924  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.196   0.855  -1.496  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.687   0.751  -1.338  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.958   0.686   0.128  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.418   0.861   0.374  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.806   2.306   0.055  1.00  0.00           C  
HETATM   20  C19 UNL     1      -6.295  -0.021  -0.454  1.00  0.00           C  
HETATM   21  C20 UNL     1      -5.774   0.678   1.849  1.00  0.00           C  
HETATM   22  O2  UNL     1      -7.125   0.878   1.998  1.00  0.00           O  
HETATM   23  C21 UNL     1      -5.288  -0.650   2.305  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.758  -0.643   2.177  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.377  -0.552   0.698  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.271  -1.823  -0.001  1.00  0.00           C  
HETATM   27  C25 UNL     1      -2.022  -0.926   0.289  1.00  0.00           C  
HETATM   28  C26 UNL     1      -1.084  -1.444   1.297  1.00  0.00           C  
HETATM   29  O3  UNL     1      -1.259  -0.657   2.465  1.00  0.00           O  
HETATM   30  C27 UNL     1       0.357  -1.518   1.009  1.00  0.00           C  
HETATM   31  C28 UNL     1       0.825  -1.054  -0.329  1.00  0.00           C  
HETATM   32  C29 UNL     1       0.893  -2.127  -1.349  1.00  0.00           C  
HETATM   33  C30 UNL     1       8.392   2.021  -0.001  1.00  0.00           C  
HETATM   34  O4  UNL     1       8.501   2.620   1.074  1.00  0.00           O  
HETATM   35  O5  UNL     1       9.370   2.134  -0.967  1.00  0.00           O  
HETATM   36  H1  UNL     1       6.512   1.036  -2.351  1.00  0.00           H  
HETATM   37  H2  UNL     1       7.115  -0.593  -1.654  1.00  0.00           H  
HETATM   38  H3  UNL     1       8.208   0.683  -2.122  1.00  0.00           H  
HETATM   39  H4  UNL     1       6.453   1.585   1.488  1.00  0.00           H  
HETATM   40  H5  UNL     1       4.161   0.975   0.603  1.00  0.00           H  
HETATM   41  H6  UNL     1       4.885  -0.365   1.462  1.00  0.00           H  
HETATM   42  H7  UNL     1       5.391  -1.540  -0.560  1.00  0.00           H  
HETATM   43  H8  UNL     1       4.781  -0.267  -1.645  1.00  0.00           H  
HETATM   44  H9  UNL     1       3.257  -2.055  -1.256  1.00  0.00           H  
HETATM   45  H10 UNL     1       4.588  -2.403   0.921  1.00  0.00           H  
HETATM   46  H11 UNL     1       3.233  -1.516   1.710  1.00  0.00           H  
HETATM   47  H12 UNL     1       2.997  -3.128   0.814  1.00  0.00           H  
HETATM   48  H13 UNL     1       2.335   0.256   0.554  1.00  0.00           H  
HETATM   49  H14 UNL     1       2.647   0.128  -2.398  1.00  0.00           H  
HETATM   50  H15 UNL     1       2.412   1.566  -1.305  1.00  0.00           H  
HETATM   51  H16 UNL     1       0.409  -0.058  -2.802  1.00  0.00           H  
HETATM   52  H17 UNL     1       1.050   2.495  -2.418  1.00  0.00           H  
HETATM   53  H18 UNL     1       0.373   2.149  -0.088  1.00  0.00           H  
HETATM   54  H19 UNL     1       0.570   0.984   1.231  1.00  0.00           H  
HETATM   55  H20 UNL     1      -1.044   1.449   0.711  1.00  0.00           H  
HETATM   56  H21 UNL     1      -1.528  -1.107  -1.741  1.00  0.00           H  
HETATM   57  H22 UNL     1      -2.006   0.916  -2.609  1.00  0.00           H  
HETATM   58  H23 UNL     1      -1.880   1.833  -1.101  1.00  0.00           H  
HETATM   59  H24 UNL     1      -4.097  -0.095  -1.910  1.00  0.00           H  
HETATM   60  H25 UNL     1      -4.116   1.673  -1.815  1.00  0.00           H  
HETATM   61  H26 UNL     1      -3.436   1.571   0.592  1.00  0.00           H  
HETATM   62  H27 UNL     1      -5.074   2.945   0.587  1.00  0.00           H  
HETATM   63  H28 UNL     1      -6.839   2.510   0.424  1.00  0.00           H  
HETATM   64  H29 UNL     1      -5.794   2.521  -1.011  1.00  0.00           H  
HETATM   65  H30 UNL     1      -7.347   0.198  -0.205  1.00  0.00           H  
HETATM   66  H31 UNL     1      -6.119  -1.101  -0.295  1.00  0.00           H  
HETATM   67  H32 UNL     1      -6.172   0.169  -1.530  1.00  0.00           H  
HETATM   68  H33 UNL     1      -5.178   1.460   2.389  1.00  0.00           H  
HETATM   69  H34 UNL     1      -7.366   1.486   2.742  1.00  0.00           H  
HETATM   70  H35 UNL     1      -5.486  -0.750   3.391  1.00  0.00           H  
HETATM   71  H36 UNL     1      -5.730  -1.508   1.804  1.00  0.00           H  
HETATM   72  H37 UNL     1      -3.414   0.226   2.746  1.00  0.00           H  
HETATM   73  H38 UNL     1      -3.433  -1.618   2.597  1.00  0.00           H  
HETATM   74  H39 UNL     1      -3.311  -2.776   0.606  1.00  0.00           H  
HETATM   75  H40 UNL     1      -3.547  -1.999  -1.040  1.00  0.00           H  
HETATM   76  H41 UNL     1      -1.434  -2.464   1.638  1.00  0.00           H  
HETATM   77  H42 UNL     1      -0.681  -1.095   3.167  1.00  0.00           H  
HETATM   78  H43 UNL     1       0.733  -2.561   1.127  1.00  0.00           H  
HETATM   79  H44 UNL     1       0.952  -0.935   1.773  1.00  0.00           H  
HETATM   80  H45 UNL     1      -0.057  -2.482  -1.773  1.00  0.00           H  
HETATM   81  H46 UNL     1       1.354  -3.029  -0.895  1.00  0.00           H  
HETATM   82  H47 UNL     1       1.495  -1.780  -2.240  1.00  0.00           H  
HETATM   83  H48 UNL     1      10.260   1.672  -0.951  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3   33
CONECT    3    4   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7    8   44
CONECT    7   45   46   47
CONECT    8    9   31   48
CONECT    9   10   49   50
CONECT   10   11   12   51
CONECT   11   52
CONECT   12   13   14   31
CONECT   13   53   54   55
CONECT   14   15   27   56
CONECT   15   16   57   58
CONECT   16   17   59   60
CONECT   17   18   25   61
CONECT   18   19   20   21
CONECT   19   62   63   64
CONECT   20   65   66   67
CONECT   21   22   23   68
CONECT   22   69
CONECT   23   24   70   71
CONECT   24   25   72   73
CONECT   25   26   27
CONECT   26   27   74   75
CONECT   27   28
CONECT   28   29   30   76
CONECT   29   77
CONECT   30   31   78   79
CONECT   31   32
CONECT   32   80   81   82
CONECT   33   34   34   35
CONECT   35   83
END
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SMILES for HMDB0038116 (Ananasic acid)

[H][C@@]1(C[C@H](O)[C@@]2(C)[C@]3([H])CC[C@]4([H])[C@]5(C[C@@]35[C@H](O)C[C@]12C)CC[C@H](O)C4(C)C)[C@H](C)CC\C=C(/C)C(O)=O
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INCHI for HMDB0038116 (Ananasic acid)

InChI=1S/C30H48O5/c1-17(8-7-9-18(2)25(34)35)19-14-23(32)28(6)21-11-10-20-26(3,4)22(31)12-13-29(20)16-30(21,29)24(33)15-27(19,28)5/h9,17,19-24,31-33H,7-8,10-16H2,1-6H3,(H,34,35)/b18-9+/t17-,19-,20+,21+,22+,23+,24-,27-,28-,29-,30+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
AnanasateGenerator
3beta,11alpha,15alpha-Trihydroxycycloart-24-en-26-Oic acidHMDB
3Β,11α,15α-trihydroxycycloart-24-en-26-Oic acidHMDB
(2E,6R)-2-Methyl-6-[(1R,3R,6S,8R,11S,12S,13S,15R,16R,18R)-6,13,18-trihydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0,.0,.0,]octadecan-15-yl]hept-2-enoateHMDB
Chemical FormulaC30H48O5
Average Molecular Weight488.709
Monoisotopic Molecular Weight488.350174646
IUPAC Name(2E,6R)-2-methyl-6-[(1R,3R,6S,8R,11S,12S,13S,15R,16R,18R)-6,13,18-trihydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]hept-2-enoic acid
Traditional Name(2E,6R)-2-methyl-6-[(1R,3R,6S,8R,11S,12S,13S,15R,16R,18R)-6,13,18-trihydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]hept-2-enoic acid
CAS Registry Number60877-02-3
SMILES
[H][C@@]1(C[C@H](O)[C@@]2(C)[C@]3([H])CC[C@]4([H])[C@]5(C[C@@]35[C@H](O)C[C@]12C)CC[C@H](O)C4(C)C)[C@H](C)CC\C=C(/C)C(O)=O
InChI Identifier
InChI=1S/C30H48O5/c1-17(8-7-9-18(2)25(34)35)19-14-23(32)28(6)21-11-10-20-26(3,4)22(31)12-13-29(20)16-30(21,29)24(33)15-27(19,28)5/h9,17,19-24,31-33H,7-8,10-16H2,1-6H3,(H,34,35)/b18-9+/t17-,19-,20+,21+,22+,23+,24-,27-,28-,29-,30+/m1/s1
InChI KeyITIWNCJDHYQADX-MYPSPUFHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassCycloartanols and derivatives
Direct ParentCycloartanols and derivatives
Alternative Parents
Substituents
  • Cycloartanol-skeleton
  • 9b,19-cyclo-lanostane-skeleton
  • Cycloartane-skeleton
  • Triterpenoid
  • Trihydroxy bile acid, alcohol, or derivatives
  • Hydroxy bile acid, alcohol, or derivatives
  • Bile acid, alcohol, or derivatives
  • Steroid acid
  • 3-hydroxysteroid
  • 15-hydroxysteroid
  • Hydroxysteroid
  • 3-beta-hydroxysteroid
  • 11-hydroxysteroid
  • 11-alpha-hydroxysteroid
  • Medium-chain fatty acid
  • Hydroxy fatty acid
  • Unsaturated fatty acid
  • Fatty acid
  • Fatty acyl
  • Cyclic alcohol
  • Secondary alcohol
  • Polyol
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point194 - 197.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.016 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.01 g/LALOGPS
logP3.98ALOGPS
logP4.28ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)4.58ChemAxon
pKa (Strongest Basic)0.027ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity136.78 m³·mol⁻¹ChemAxon
Polarizability57.55 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-256.45330932474
DeepCCS[M+Na]+230.27830932474
AllCCS[M+H]+220.032859911
AllCCS[M+H-H2O]+218.532859911
AllCCS[M+NH4]+221.432859911
AllCCS[M+Na]+221.832859911
AllCCS[M-H]-215.532859911
AllCCS[M+Na-2H]-218.132859911
AllCCS[M+HCOO]-221.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ananasic acid[H][C@@]1(C[C@H](O)[C@@]2(C)[C@]3([H])CC[C@]4([H])[C@]5(C[C@@]35[C@H](O)C[C@]12C)CC[C@H](O)C4(C)C)[C@H](C)CC\C=C(/C)C(O)=O4043.7Standard polar33892256
Ananasic acid[H][C@@]1(C[C@H](O)[C@@]2(C)[C@]3([H])CC[C@]4([H])[C@]5(C[C@@]35[C@H](O)C[C@]12C)CC[C@H](O)C4(C)C)[C@H](C)CC\C=C(/C)C(O)=O3907.4Standard non polar33892256
Ananasic acid[H][C@@]1(C[C@H](O)[C@@]2(C)[C@]3([H])CC[C@]4([H])[C@]5(C[C@@]35[C@H](O)C[C@]12C)CC[C@H](O)C4(C)C)[C@H](C)CC\C=C(/C)C(O)=O4132.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ananasic acid,1TMS,isomer #1C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O[Si](C)(C)C)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35[C@H](O)C[C@]12C)C(=O)O4086.7Semi standard non polar33892256
Ananasic acid,1TMS,isomer #2C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35[C@H](O[Si](C)(C)C)C[C@]12C)C(=O)O4070.6Semi standard non polar33892256
Ananasic acid,1TMS,isomer #3C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[Si](C)(C)C)CC[C@@]45C[C@@]35[C@H](O)C[C@]12C)C(=O)O4091.6Semi standard non polar33892256
Ananasic acid,1TMS,isomer #4C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35[C@H](O)C[C@]12C)C(=O)O[Si](C)(C)C4006.4Semi standard non polar33892256
Ananasic acid,2TMS,isomer #1C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O[Si](C)(C)C)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[Si](C)(C)C)CC[C@@]45C[C@@]35[C@H](O)C[C@]12C)C(=O)O4033.1Semi standard non polar33892256
Ananasic acid,2TMS,isomer #2C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O[Si](C)(C)C)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35[C@H](O[Si](C)(C)C)C[C@]12C)C(=O)O4016.0Semi standard non polar33892256
Ananasic acid,2TMS,isomer #3C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O[Si](C)(C)C)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35[C@H](O)C[C@]12C)C(=O)O[Si](C)(C)C3949.4Semi standard non polar33892256
Ananasic acid,2TMS,isomer #4C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[Si](C)(C)C)CC[C@@]45C[C@@]35[C@H](O[Si](C)(C)C)C[C@]12C)C(=O)O3990.0Semi standard non polar33892256
Ananasic acid,2TMS,isomer #5C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35[C@H](O[Si](C)(C)C)C[C@]12C)C(=O)O[Si](C)(C)C3907.3Semi standard non polar33892256
Ananasic acid,2TMS,isomer #6C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[Si](C)(C)C)CC[C@@]45C[C@@]35[C@H](O)C[C@]12C)C(=O)O[Si](C)(C)C3971.7Semi standard non polar33892256
Ananasic acid,3TMS,isomer #1C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O[Si](C)(C)C)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[Si](C)(C)C)CC[C@@]45C[C@@]35[C@H](O[Si](C)(C)C)C[C@]12C)C(=O)O3923.6Semi standard non polar33892256
Ananasic acid,3TMS,isomer #2C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O[Si](C)(C)C)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[Si](C)(C)C)CC[C@@]45C[C@@]35[C@H](O)C[C@]12C)C(=O)O[Si](C)(C)C3855.0Semi standard non polar33892256
Ananasic acid,3TMS,isomer #3C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O[Si](C)(C)C)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35[C@H](O[Si](C)(C)C)C[C@]12C)C(=O)O[Si](C)(C)C3830.9Semi standard non polar33892256
Ananasic acid,3TMS,isomer #4C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[Si](C)(C)C)CC[C@@]45C[C@@]35[C@H](O[Si](C)(C)C)C[C@]12C)C(=O)O[Si](C)(C)C3815.2Semi standard non polar33892256
Ananasic acid,4TMS,isomer #1C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O[Si](C)(C)C)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[Si](C)(C)C)CC[C@@]45C[C@@]35[C@H](O[Si](C)(C)C)C[C@]12C)C(=O)O[Si](C)(C)C3769.0Semi standard non polar33892256
Ananasic acid,1TBDMS,isomer #1C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35[C@H](O)C[C@]12C)C(=O)O4309.5Semi standard non polar33892256
Ananasic acid,1TBDMS,isomer #2C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35[C@H](O[Si](C)(C)C(C)(C)C)C[C@]12C)C(=O)O4280.5Semi standard non polar33892256
Ananasic acid,1TBDMS,isomer #3C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]45C[C@@]35[C@H](O)C[C@]12C)C(=O)O4298.6Semi standard non polar33892256
Ananasic acid,1TBDMS,isomer #4C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35[C@H](O)C[C@]12C)C(=O)O[Si](C)(C)C(C)(C)C4250.7Semi standard non polar33892256
Ananasic acid,2TBDMS,isomer #1C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]45C[C@@]35[C@H](O)C[C@]12C)C(=O)O4432.4Semi standard non polar33892256
Ananasic acid,2TBDMS,isomer #2C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35[C@H](O[Si](C)(C)C(C)(C)C)C[C@]12C)C(=O)O4434.0Semi standard non polar33892256
Ananasic acid,2TBDMS,isomer #3C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35[C@H](O)C[C@]12C)C(=O)O[Si](C)(C)C(C)(C)C4388.3Semi standard non polar33892256
Ananasic acid,2TBDMS,isomer #4C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]45C[C@@]35[C@H](O[Si](C)(C)C(C)(C)C)C[C@]12C)C(=O)O4401.7Semi standard non polar33892256
Ananasic acid,2TBDMS,isomer #5C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35[C@H](O[Si](C)(C)C(C)(C)C)C[C@]12C)C(=O)O[Si](C)(C)C(C)(C)C4334.0Semi standard non polar33892256
Ananasic acid,2TBDMS,isomer #6C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]45C[C@@]35[C@H](O)C[C@]12C)C(=O)O[Si](C)(C)C(C)(C)C4411.8Semi standard non polar33892256
Ananasic acid,3TBDMS,isomer #1C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]45C[C@@]35[C@H](O[Si](C)(C)C(C)(C)C)C[C@]12C)C(=O)O4514.3Semi standard non polar33892256
Ananasic acid,3TBDMS,isomer #2C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]45C[C@@]35[C@H](O)C[C@]12C)C(=O)O[Si](C)(C)C(C)(C)C4487.3Semi standard non polar33892256
Ananasic acid,3TBDMS,isomer #3C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35[C@H](O[Si](C)(C)C(C)(C)C)C[C@]12C)C(=O)O[Si](C)(C)C(C)(C)C4441.7Semi standard non polar33892256
Ananasic acid,3TBDMS,isomer #4C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]45C[C@@]35[C@H](O[Si](C)(C)C(C)(C)C)C[C@]12C)C(=O)O[Si](C)(C)C(C)(C)C4437.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ananasic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ananasic acid 10V, Positive-QTOFsplash10-00bj-5305900000-8b8e0d34b1eb4e8925862021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ananasic acid 20V, Positive-QTOFsplash10-0kos-9307500000-122afec71732ab989bb82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ananasic acid 40V, Positive-QTOFsplash10-100u-9231100000-fe841b6f599d3feb885f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ananasic acid 10V, Negative-QTOFsplash10-000i-0000900000-2d49fab8498eeba8aa0f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ananasic acid 20V, Negative-QTOFsplash10-014r-0000900000-c3793bdd2f9b6dcaccfb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ananasic acid 40V, Negative-QTOFsplash10-002g-9004700000-ec6cac991514d38907202021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017341
KNApSAcK IDNot Available
Chemspider ID58170883
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound42608287
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1865931
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.