Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:13:56 UTC

Update Date

2022-03-07 02:55:34 UTC

HMDB ID

HMDB0037963

Secondary Accession Numbers

HMDB37963

Metabolite Identification

Common Name

Actinidic acid

Description

Actinidic acid, also known as actinidate, 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 Actinidic acid.

Structure

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


  Mrv0541 02241208202D          

 35 39  0  0  0  0            999 V2000
   -2.8579   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -3.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 30  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 22 34  1  0  0  0  0
 21 35  2  0  0  0  0
M  END

HMDB0037963
     RDKit          3D
Actinidic acid
 81 85  0  0  0  0  0  0  0  0999 V2000
    6.6295   -1.2183    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736   -1.1650   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457   -0.8903   -1.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525    0.2689   -2.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    0.5771   -1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882    1.4207   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.2087    0.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    2.6451   -0.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    1.3853   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886    1.8128   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918    0.6709    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458    0.8621    1.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887   -0.5746   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540   -1.6541    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745   -1.7050    0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -0.4164    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659   -0.5519    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597   -2.0655    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657    0.0729    1.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0861    1.2490    1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9976    1.4674    2.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8933    1.1193    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2282    0.7684    0.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906    0.1545   -0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561    0.8305   -2.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3332   -1.0444   -0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189   -1.9709   -1.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511   -0.2023   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867    0.9476   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125    0.8178   -1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119    0.7558    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329    2.0797    1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206   -0.7061   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664   -1.3784    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -2.8929    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5555   -1.0608   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6943   -1.4153    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451   -1.8117   -2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950   -0.6755   -2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1734    1.1262   -2.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152   -0.0402   -3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030    2.6553   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044    0.6772   -2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990    2.2950   -2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313    2.6417   -0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    2.2611    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687    1.0374    2.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    0.0075    2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068    1.7658    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -2.6176   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1036   -2.2919    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892   -2.3295    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744   -0.2285    2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784   -2.5660    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737   -2.2164    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889   -2.5493    1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367    0.3401    2.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048   -0.6555    2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691    2.1699    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4096    0.5585    2.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9942    2.1618   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7781    1.5668    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6803    0.8997   -2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2275    0.1825   -2.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2119    1.8611   -2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6357   -1.4418    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2905   -0.6010   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9723   -2.8761   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -1.0783   -1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6278    1.8677   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242    0.9089   -2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857    1.6893   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040   -0.0738   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656    2.7041    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    1.9862    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    2.7489    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493   -1.3761   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914   -1.0534    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3747   -3.2092    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872   -3.3148   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0178   -3.3086    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 13 33  1  0
 33 34  1  0
 34 35  1  0
 34  2  1  0
 33  5  1  0
 31 11  1  0
 31 16  1  0
 28 17  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
M  END


  Mrv0541 02241208202D          

 35 39  0  0  0  0            999 V2000
   -2.8579   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -3.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 30  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 22 34  1  0  0  0  0
 21 35  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037963

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(CCC1=C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,18,20-24,31-33H,1,8-16H2,2-6H3,(H,34,35)

> <INCHI_KEY>
FFMVHFPLIIYYNC-UHFFFAOYSA-N

> <FORMULA>
C30H46O5

> <MOLECULAR_WEIGHT>
486.6832

> <EXACT_MASS>
486.334524582

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
55.93929185230317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,11-dihydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
3.878484835

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.553793907258104

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.717986532478568

> <JCHEM_PKA_STRONGEST_BASIC>
-2.787482617442854

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
136.61169999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,11-dihydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037963
     RDKit          3D
Actinidic acid
 81 85  0  0  0  0  0  0  0  0999 V2000
    6.6295   -1.2183    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736   -1.1650   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457   -0.8903   -1.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525    0.2689   -2.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    0.5771   -1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882    1.4207   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.2087    0.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    2.6451   -0.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    1.3853   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886    1.8128   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918    0.6709    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458    0.8621    1.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887   -0.5746   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540   -1.6541    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745   -1.7050    0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -0.4164    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659   -0.5519    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597   -2.0655    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657    0.0729    1.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0861    1.2490    1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9976    1.4674    2.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8933    1.1193    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2282    0.7684    0.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906    0.1545   -0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561    0.8305   -2.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3332   -1.0444   -0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189   -1.9709   -1.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511   -0.2023   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867    0.9476   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125    0.8178   -1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119    0.7558    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329    2.0797    1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206   -0.7061   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664   -1.3784    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -2.8929    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5555   -1.0608   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6943   -1.4153    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451   -1.8117   -2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950   -0.6755   -2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1734    1.1262   -2.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152   -0.0402   -3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030    2.6553   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044    0.6772   -2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990    2.2950   -2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313    2.6417   -0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    2.2611    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687    1.0374    2.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    0.0075    2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068    1.7658    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -2.6176   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1036   -2.2919    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892   -2.3295    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744   -0.2285    2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784   -2.5660    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737   -2.2164    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889   -2.5493    1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367    0.3401    2.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048   -0.6555    2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691    2.1699    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4096    0.5585    2.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9942    2.1618   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7781    1.5668    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6803    0.8997   -2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2275    0.1825   -2.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2119    1.8611   -2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6357   -1.4418    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2905   -0.6010   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9723   -2.8761   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -1.0783   -1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6278    1.8677   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242    0.9089   -2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857    1.6893   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040   -0.0738   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656    2.7041    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    1.9862    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    2.7489    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493   -1.3761   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914   -1.0534    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3747   -3.2092    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872   -3.3148   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0178   -3.3086    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 13 33  1  0
 33 34  1  0
 34 35  1  0
 34  2  1  0
 33  5  1  0
 31 11  1  0
 31 16  1  0
 28 17  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.335  -0.873   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -2.413   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -3.183   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -2.413   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -0.873   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -0.103   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -3.183   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -2.413   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -0.873   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.103   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.103   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   1.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   2.207   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   1.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -0.873   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.103   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   1.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   2.207   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   2.207   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   3.747   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   4.517   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   3.747   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.668  -0.103   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.668  -3.183   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.771  -4.517   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.231  -4.517   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.231  -6.057   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.667   0.667   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.667   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  -1.643   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335   0.667   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.668   1.437   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.335  -0.873   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.334   4.517   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001   6.057   0.000  0.00  0.00           C+0
CONECT    1    2    6   23                                                  
CONECT    2    1    3   24                                                  
CONECT    3    2    4   25   26                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   28                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   29                                             
CONECT   10    9    5   14                                                  
CONECT   11    9   12   15   30                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   31                                             
CONECT   18   17   12   22                                                  
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   35                                                  
CONECT   22   21   18   34                                                  
CONECT   23    1                                                            
CONECT   24    2                                                            
CONECT   25    3                                                            
CONECT   26    3   27                                                       
CONECT   27   26                                                            
CONECT   28    5                                                            
CONECT   29    9                                                            
CONECT   30   11                                                            
CONECT   31   17   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   22                                                            
CONECT   35   21                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0037963
HETATM    1  C1  UNL     1       6.629  -1.218   0.110  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.474  -1.165  -0.539  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.446  -0.890  -1.998  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.553   0.269  -2.367  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.661   0.577  -1.210  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.388   1.421  -0.260  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.645   1.209   0.927  1.00  0.00           O  
HETATM    8  O2  UNL     1       4.858   2.645  -0.781  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.424   1.385  -1.632  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.789   1.813  -0.311  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.192   0.671   0.457  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.546   0.862   1.934  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.789  -0.575  -0.026  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.054  -1.654   0.143  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.275  -1.705   0.760  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.971  -0.416   1.007  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.466  -0.552   0.814  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.760  -2.065   0.964  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.266   0.073   1.933  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.086   1.249   1.562  1.00  0.00           C  
HETATM   21  O3  UNL     1      -4.998   1.467   2.628  1.00  0.00           O  
HETATM   22  C19 UNL     1      -4.893   1.119   0.325  1.00  0.00           C  
HETATM   23  O4  UNL     1      -6.228   0.768   0.638  1.00  0.00           O  
HETATM   24  C20 UNL     1      -4.391   0.154  -0.681  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.556   0.830  -2.059  1.00  0.00           C  
HETATM   26  C22 UNL     1      -5.333  -1.044  -0.788  1.00  0.00           C  
HETATM   27  O5  UNL     1      -4.919  -1.971  -1.711  1.00  0.00           O  
HETATM   28  C23 UNL     1      -2.951  -0.202  -0.552  1.00  0.00           C  
HETATM   29  C24 UNL     1      -2.187   0.948  -1.179  1.00  0.00           C  
HETATM   30  C25 UNL     1      -0.713   0.818  -1.068  1.00  0.00           C  
HETATM   31  C26 UNL     1      -0.312   0.756   0.368  1.00  0.00           C  
HETATM   32  C27 UNL     1      -0.633   2.080   1.014  1.00  0.00           C  
HETATM   33  C28 UNL     1       3.121  -0.706  -0.666  1.00  0.00           C  
HETATM   34  C29 UNL     1       4.166  -1.378   0.156  1.00  0.00           C  
HETATM   35  C30 UNL     1       3.985  -2.893   0.216  1.00  0.00           C  
HETATM   36  H1  UNL     1       7.555  -1.061  -0.426  1.00  0.00           H  
HETATM   37  H2  UNL     1       6.694  -1.415   1.171  1.00  0.00           H  
HETATM   38  H3  UNL     1       5.145  -1.812  -2.559  1.00  0.00           H  
HETATM   39  H4  UNL     1       6.495  -0.676  -2.353  1.00  0.00           H  
HETATM   40  H5  UNL     1       5.173   1.126  -2.692  1.00  0.00           H  
HETATM   41  H6  UNL     1       3.915  -0.040  -3.218  1.00  0.00           H  
HETATM   42  H7  UNL     1       5.803   2.655  -1.154  1.00  0.00           H  
HETATM   43  H8  UNL     1       1.804   0.677  -2.202  1.00  0.00           H  
HETATM   44  H9  UNL     1       2.699   2.295  -2.171  1.00  0.00           H  
HETATM   45  H10 UNL     1       1.131   2.642  -0.547  1.00  0.00           H  
HETATM   46  H11 UNL     1       2.634   2.261   0.290  1.00  0.00           H  
HETATM   47  H12 UNL     1       0.669   1.037   2.560  1.00  0.00           H  
HETATM   48  H13 UNL     1       2.162   0.007   2.278  1.00  0.00           H  
HETATM   49  H14 UNL     1       2.207   1.766   2.070  1.00  0.00           H  
HETATM   50  H15 UNL     1       1.464  -2.618  -0.212  1.00  0.00           H  
HETATM   51  H16 UNL     1      -0.104  -2.292   1.718  1.00  0.00           H  
HETATM   52  H17 UNL     1      -0.889  -2.330   0.049  1.00  0.00           H  
HETATM   53  H18 UNL     1      -0.874  -0.229   2.125  1.00  0.00           H  
HETATM   54  H19 UNL     1      -2.878  -2.566   0.000  1.00  0.00           H  
HETATM   55  H20 UNL     1      -3.774  -2.216   1.455  1.00  0.00           H  
HETATM   56  H21 UNL     1      -2.089  -2.549   1.681  1.00  0.00           H  
HETATM   57  H22 UNL     1      -2.637   0.340   2.815  1.00  0.00           H  
HETATM   58  H23 UNL     1      -4.005  -0.655   2.399  1.00  0.00           H  
HETATM   59  H24 UNL     1      -3.469   2.170   1.555  1.00  0.00           H  
HETATM   60  H25 UNL     1      -5.410   0.558   2.772  1.00  0.00           H  
HETATM   61  H26 UNL     1      -4.994   2.162  -0.103  1.00  0.00           H  
HETATM   62  H27 UNL     1      -6.778   1.567   0.826  1.00  0.00           H  
HETATM   63  H28 UNL     1      -5.680   0.900  -2.178  1.00  0.00           H  
HETATM   64  H29 UNL     1      -4.228   0.183  -2.873  1.00  0.00           H  
HETATM   65  H30 UNL     1      -4.212   1.861  -2.073  1.00  0.00           H  
HETATM   66  H31 UNL     1      -5.636  -1.442   0.186  1.00  0.00           H  
HETATM   67  H32 UNL     1      -6.290  -0.601  -1.205  1.00  0.00           H  
HETATM   68  H33 UNL     1      -4.972  -2.876  -1.304  1.00  0.00           H  
HETATM   69  H34 UNL     1      -2.770  -1.078  -1.245  1.00  0.00           H  
HETATM   70  H35 UNL     1      -2.628   1.868  -0.809  1.00  0.00           H  
HETATM   71  H36 UNL     1      -2.424   0.909  -2.283  1.00  0.00           H  
HETATM   72  H37 UNL     1      -0.286   1.689  -1.630  1.00  0.00           H  
HETATM   73  H38 UNL     1      -0.404  -0.074  -1.652  1.00  0.00           H  
HETATM   74  H39 UNL     1       0.266   2.704   1.272  1.00  0.00           H  
HETATM   75  H40 UNL     1      -1.133   1.986   1.995  1.00  0.00           H  
HETATM   76  H41 UNL     1      -1.256   2.749   0.386  1.00  0.00           H  
HETATM   77  H42 UNL     1       2.949  -1.376  -1.564  1.00  0.00           H  
HETATM   78  H43 UNL     1       4.191  -1.053   1.214  1.00  0.00           H  
HETATM   79  H44 UNL     1       3.375  -3.209   1.084  1.00  0.00           H  
HETATM   80  H45 UNL     1       3.687  -3.315  -0.748  1.00  0.00           H  
HETATM   81  H46 UNL     1       5.018  -3.309   0.413  1.00  0.00           H  
CONECT    1    2    2   36   37
CONECT    2    3   34
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6    9   33
CONECT    6    7    7    8
CONECT    8   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   13   31
CONECT   12   47   48   49
CONECT   13   14   14   33
CONECT   14   15   50
CONECT   15   16   51   52
CONECT   16   17   31   53
CONECT   17   18   19   28
CONECT   18   54   55   56
CONECT   19   20   57   58
CONECT   20   21   22   59
CONECT   21   60
CONECT   22   23   24   61
CONECT   23   62
CONECT   24   25   26   28
CONECT   25   63   64   65
CONECT   26   27   66   67
CONECT   27   68
CONECT   28   29   69
CONECT   29   30   70   71
CONECT   30   31   72   73
CONECT   31   32
CONECT   32   74   75   76
CONECT   33   34   77
CONECT   34   35   78
CONECT   35   79   80   81
END

HMDB0037963
     RDKit          3D
Actinidic acid
 81 85  0  0  0  0  0  0  0  0999 V2000
    6.6295   -1.2183    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736   -1.1650   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457   -0.8903   -1.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525    0.2689   -2.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    0.5771   -1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882    1.4207   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.2087    0.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    2.6451   -0.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    1.3853   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886    1.8128   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918    0.6709    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458    0.8621    1.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887   -0.5746   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540   -1.6541    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745   -1.7050    0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -0.4164    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659   -0.5519    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597   -2.0655    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657    0.0729    1.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0861    1.2490    1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9976    1.4674    2.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8933    1.1193    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2282    0.7684    0.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906    0.1545   -0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561    0.8305   -2.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3332   -1.0444   -0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189   -1.9709   -1.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511   -0.2023   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867    0.9476   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125    0.8178   -1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119    0.7558    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329    2.0797    1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206   -0.7061   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664   -1.3784    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -2.8929    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5555   -1.0608   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6943   -1.4153    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451   -1.8117   -2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950   -0.6755   -2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1734    1.1262   -2.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152   -0.0402   -3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030    2.6553   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044    0.6772   -2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990    2.2950   -2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313    2.6417   -0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    2.2611    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687    1.0374    2.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    0.0075    2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068    1.7658    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -2.6176   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1036   -2.2919    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892   -2.3295    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744   -0.2285    2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784   -2.5660    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737   -2.2164    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889   -2.5493    1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367    0.3401    2.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048   -0.6555    2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691    2.1699    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4096    0.5585    2.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9942    2.1618   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7781    1.5668    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6803    0.8997   -2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2275    0.1825   -2.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2119    1.8611   -2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6357   -1.4418    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2905   -0.6010   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9723   -2.8761   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -1.0783   -1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6278    1.8677   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242    0.9089   -2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857    1.6893   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040   -0.0738   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656    2.7041    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    1.9862    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    2.7489    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493   -1.3761   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914   -1.0534    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3747   -3.2092    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872   -3.3148   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0178   -3.3086    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 13 33  1  0
 33 34  1  0
 34 35  1  0
 34  2  1  0
 33  5  1  0
 31 11  1  0
 31 16  1  0
 28 17  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Actinidate	Generator
10,11-Dihydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	HMDB

Chemical Formula

C₃₀H₄₆O₅

Average Molecular Weight

486.6832

Monoisotopic Molecular Weight

486.334524582

IUPAC Name

10,11-dihydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

10,11-dihydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

341971-45-7

SMILES

CC1C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(CCC1=C)C(O)=O

InChI Identifier

InChI=1S/C30H46O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,18,20-24,31-33H,1,8-16H2,2-6H3,(H,34,35)

InChI Key

FFMVHFPLIIYYNC-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
12-hydroxysteroid
Hydroxysteroid
Steroid
Cyclic alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037963)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037963)

Source

Endogenous

Endogenous (HMDB: HMDB0037963)

Plant

Plant (HMDB: HMDB0037963)

Animal

Animal (HMDB: HMDB0037963)

Exogenous

Food

Food (HMDB: HMDB0037963)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037963)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037963)

Cellular process

Cell signaling (HMDB: HMDB0037963)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037963)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037963)

Nutrient

Nutrient (HMDB: HMDB0037963)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037963)

Emulsifier (HMDB: HMDB0037963)

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	0.062 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.023 g/L	ALOGPS
logP	4.77	ALOGPS
logP	3.88	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.72	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	136.61 m³·mol⁻¹	ChemAxon
Polarizability	55.94 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	211.226	31661259
DarkChem	[M-H]-	200.231	31661259
DeepCCS	[M+H]+	218.415	30932474
DeepCCS	[M-H]-	216.057	30932474
DeepCCS	[M-2H]-	248.975	30932474
DeepCCS	[M+Na]+	224.508	30932474
AllCCS	[M+H]+	216.8	32859911
AllCCS	[M+H-H2O]+	215.2	32859911
AllCCS	[M+NH4]+	218.2	32859911
AllCCS	[M+Na]+	218.7	32859911
AllCCS	[M-H]-	213.2	32859911
AllCCS	[M+Na-2H]-	215.3	32859911
AllCCS	[M+HCOO]-	217.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Actinidic acid	CC1C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(CCC1=C)C(O)=O	3178.6	Standard polar	33892256
Actinidic acid	CC1C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(CCC1=C)C(O)=O	3630.8	Standard non polar	33892256
Actinidic acid	CC1C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(CCC1=C)C(O)=O	4195.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Actinidic acid,1TMS,isomer #1	C=C1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5CCC43C)C2C1C	4113.0	Semi standard non polar	33892256
Actinidic acid,1TMS,isomer #2	C=C1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1C	4119.3	Semi standard non polar	33892256
Actinidic acid,1TMS,isomer #3	C=C1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1C	4124.7	Semi standard non polar	33892256
Actinidic acid,1TMS,isomer #4	C=C1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C	4046.6	Semi standard non polar	33892256
Actinidic acid,2TMS,isomer #1	C=C1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5CCC43C)C2C1C	3977.2	Semi standard non polar	33892256
Actinidic acid,2TMS,isomer #2	C=C1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1C	4095.6	Semi standard non polar	33892256
Actinidic acid,2TMS,isomer #3	C=C1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1C	4097.4	Semi standard non polar	33892256
Actinidic acid,2TMS,isomer #4	C=C1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1C	3976.3	Semi standard non polar	33892256
Actinidic acid,2TMS,isomer #5	C=C1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1C	4092.5	Semi standard non polar	33892256
Actinidic acid,2TMS,isomer #6	C=C1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1C	4021.5	Semi standard non polar	33892256
Actinidic acid,3TMS,isomer #1	C=C1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1C	3924.4	Semi standard non polar	33892256
Actinidic acid,3TMS,isomer #2	C=C1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1C	3926.2	Semi standard non polar	33892256
Actinidic acid,3TMS,isomer #3	C=C1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1C	4054.7	Semi standard non polar	33892256
Actinidic acid,3TMS,isomer #4	C=C1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1C	3917.5	Semi standard non polar	33892256
Actinidic acid,4TMS,isomer #1	C=C1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1C	3883.9	Semi standard non polar	33892256
Actinidic acid,1TBDMS,isomer #1	C=C1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5CCC43C)C2C1C	4333.5	Semi standard non polar	33892256
Actinidic acid,1TBDMS,isomer #2	C=C1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1C	4338.6	Semi standard non polar	33892256
Actinidic acid,1TBDMS,isomer #3	C=C1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1C	4356.7	Semi standard non polar	33892256
Actinidic acid,1TBDMS,isomer #4	C=C1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C	4293.2	Semi standard non polar	33892256
Actinidic acid,2TBDMS,isomer #1	C=C1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5CCC43C)C2C1C	4423.5	Semi standard non polar	33892256
Actinidic acid,2TBDMS,isomer #2	C=C1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1C	4532.2	Semi standard non polar	33892256
Actinidic acid,2TBDMS,isomer #3	C=C1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1C	4531.2	Semi standard non polar	33892256
Actinidic acid,2TBDMS,isomer #4	C=C1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1C	4433.9	Semi standard non polar	33892256
Actinidic acid,2TBDMS,isomer #5	C=C1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1C	4532.2	Semi standard non polar	33892256
Actinidic acid,2TBDMS,isomer #6	C=C1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1C	4476.1	Semi standard non polar	33892256
Actinidic acid,3TBDMS,isomer #1	C=C1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1C	4558.7	Semi standard non polar	33892256
Actinidic acid,3TBDMS,isomer #2	C=C1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1C	4553.1	Semi standard non polar	33892256
Actinidic acid,3TBDMS,isomer #3	C=C1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1C	4706.2	Semi standard non polar	33892256
Actinidic acid,3TBDMS,isomer #4	C=C1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1C	4557.4	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 - Actinidic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0avi-1002900000-2ce6889e1dab716a2c8f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Actinidic acid GC-MS (2 TMS) - 70eV, Positive	splash10-014i-2000239000-3430e998e1c80f896c7b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Actinidic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Actinidic acid 10V, Positive-QTOF	splash10-014r-0000900000-a3b084003f70e60ce7c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Actinidic acid 20V, Positive-QTOF	splash10-0v4i-0000900000-66268733bbbd7f938e55	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Actinidic acid 40V, Positive-QTOF	splash10-00di-3233900000-95bc0ef176c4bb960045	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Actinidic acid 10V, Negative-QTOF	splash10-000i-0000900000-48305b6a9daf548ad0df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Actinidic acid 20V, Negative-QTOF	splash10-07il-0000900000-878208d360ada8081369	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Actinidic acid 40V, Negative-QTOF	splash10-06ri-1000900000-09552b8ad09aaa508455	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Actinidic acid 10V, Negative-QTOF	splash10-000i-0000900000-6a75a140e72d68a6c193	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Actinidic acid 20V, Negative-QTOF	splash10-000i-0000900000-b912ef2ffe6754a43d3a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Actinidic acid 40V, Negative-QTOF	splash10-0a4i-3000900000-48b0104c0fa386f8fc22	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Actinidic acid 10V, Positive-QTOF	splash10-00kr-0000900000-c733e925f9fce14952a8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Actinidic acid 20V, Positive-QTOF	splash10-0q2c-4112900000-d271012e3fad6b560990	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Actinidic acid 40V, Positive-QTOF	splash10-000i-0950000000-454478247bb5e8749ee1	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB017137

KNApSAcK ID

C00055210

Chemspider ID

16161199

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23132228

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1864641

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 Actinidic acid (HMDB0037963)

MOL for HMDB0037963 (Actinidic acid)

3D MOL for HMDB0037963 (Actinidic acid)

3D SDF for HMDB0037963 (Actinidic acid)

3D-SDF for HMDB0037963 (Actinidic acid)

PDB for HMDB0037963 (Actinidic acid)

3D PDB for HMDB0037963 (Actinidic acid)

SMILES for HMDB0037963 (Actinidic acid)

INCHI for HMDB0037963 (Actinidic acid)

Structure for HMDB0037963 (Actinidic acid)

3D Structure for HMDB0037963 (Actinidic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra