NP-MRD: Showing NP-Card for Trematenolic acid (NP0024323)

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Record Information

Version

1.0

Created at

2021-06-19 16:44:19 UTC

Updated at

2021-06-29 23:48:34 UTC

NP-MRD ID

NP0024323

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trematenolic acid

Provided By

JEOL Database JEOL Logo

Description

Trametenolic acid B, also known as trametenolate b, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Trametenolic acid B is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, trametenolic acid b has been detected, but not quantified in, mushrooms. Trematenolic acid is found in Canarium spp, Canarium spp., Daedalea trabea, Fuscoporia senex, Fomex senex, Fomitopsis pinicola , Phellinus gilvus , Ganoderma tsugae , Gloeophyllum odoratum, Gloephyllum abietinum, Gloephyllum odoratum, Gloephyllum sepiarium, Gloephyllum striatum, Gloephyllum trabeum, Heterobasidion tasmanica, Inonotus obliquus , Laetiporus sulphureus , Lenzites trabea, Lentinus lepideus , Phellinus gilvus TMC-1117 , Spongiporus appendiculatus, Trametes odorata, Tricholoma saponaceum, Tyromyces fissilis, Veluticeps angularis and Poria cocos . It was first documented in 2000 (PMID: 11413487). This could make trametenolic acid b a potential biomarker for the consumption of these foods (PMID: 16902246) (PMID: 17374880) (PMID: 20044567).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118443D          

 81 84  0  0  0  0            999 V2000
   -7.7754   -0.3302    4.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2430    0.7579    3.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2596    1.6912    4.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8147    0.9364    2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8373    0.0897    1.7900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4684    0.7758    1.6990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4161   -0.0912    0.9722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8632   -0.2645   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9464    0.6068   -1.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075   -1.5344   -0.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    0.5495    1.0146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5071    0.8135    2.4644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9825    0.5879    2.4759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5789    0.5374    0.9918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4163    2.0127    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -0.1529    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473   -0.7103   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -0.7449   -1.6195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6849   -0.1850   -1.1397 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.8810   -1.7302    0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689   -1.3899   -1.0898 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9694   -2.8985   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -1.1867   -2.6048 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7905   -1.6805   -3.0625 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9239   -0.9878   -2.3148 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1482   -1.5193   -2.8197 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255   -1.1301   -0.7669 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.2782   -2.5308   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2153    1.7759    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0582   -0.2031   -2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9596   -2.2824    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6793   -2.2532    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8221   -3.5071   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637   -3.1029    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -0.1201   -2.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624   -1.7065   -3.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012   -1.4875   -4.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704   -2.7690   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9007    0.0762   -2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684   -0.9308   -2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951   -0.2280    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5712    0.9063   -0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8569   -0.2954   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835   -2.6926    0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8060   -3.3372   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0599   -1.8906    1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -0.4115    1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5096   -0.5269    2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0  0  0  0
 17 18  1  0  0  0  0
 12 11  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 17  1  0  0  0  0
 22 23  1  6  0  0  0
 26 27  1  0  0  0  0
 31 32  1  0  0  0  0
 28 29  1  1  0  0  0
 32 33  1  0  0  0  0
 28 30  1  0  0  0  0
 14 16  1  0  0  0  0
 33 16  1  0  0  0  0
 11  7  1  0  0  0  0
 16 17  2  0  0  0  0
  7  6  1  0  0  0  0
 25 26  1  0  0  0  0
  7  8  1  0  0  0  0
 22 31  1  0  0  0  0
 14 15  1  6  0  0  0
 20 14  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
 14 13  1  0  0  0  0
  4  2  2  3  0  0  0
 25 24  1  0  0  0  0
  8  9  2  0  0  0  0
 26 28  1  0  0  0  0
  8 10  1  0  0  0  0
 28 31  1  0  0  0  0
  2  1  1  0  0  0  0
 22 24  1  0  0  0  0
  2  3  1  0  0  0  0
 27 70  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 11 47  1  6  0  0  0
 31 77  1  6  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  1  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 18 55  1  0  0  0  0
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 19 57  1  0  0  0  0
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 21 61  1  0  0  0  0
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 29 71  1  0  0  0  0
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 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
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  7 45  1  1  0  0  0
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  1 34  1  0  0  0  0
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  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
M  END

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
   -7.7754   -0.3302    4.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2430    0.7579    3.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2596    1.6912    4.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8147    0.9364    2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8373    0.0897    1.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4684    0.7758    1.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4161   -0.0912    0.9722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8632   -0.2645   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9464    0.6068   -1.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075   -1.5344   -0.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    0.5495    1.0146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5071    0.8135    2.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825    0.5879    2.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789    0.5374    0.9918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4163    2.0127    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -0.1529    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473   -0.7103   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -0.7449   -1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849   -0.1850   -1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9694   -2.8985   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1482   -1.5193   -2.8197 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2782   -2.5308   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702   -0.7350   -0.3075 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.8447   -0.1101    1.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5832    2.4661    3.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1486    1.1324    4.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6793   -2.2532    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171   -3.2967   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221   -3.5071   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637   -3.1029    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -0.1201   -2.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624   -1.7065   -3.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012   -1.4875   -4.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704   -2.7690   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9007    0.0762   -2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684   -0.9308   -2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951   -0.2280    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5712    0.9063   -0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8569   -0.2954   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835   -2.6926    0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3583   -2.6607   -0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8060   -3.3372   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063    0.3432   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599   -1.8906    1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -0.4115    1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    0.9416    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096   -0.5269    2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 17 18  1  0
 12 11  1  0
 18 19  1  0
 19 20  1  0
 11 20  1  0
 20 21  1  1
 22 17  1  0
 22 23  1  6
 26 27  1  0
 31 32  1  0
 28 29  1  1
 32 33  1  0
 28 30  1  0
 14 16  1  0
 33 16  1  0
 11  7  1  0
 16 17  2  0
  7  6  1  0
 25 26  1  0
  7  8  1  0
 22 31  1  0
 14 15  1  6
 20 14  1  0
  6  5  1  0
  5  4  1  0
 14 13  1  0
  4  2  2  3
 25 24  1  0
  8  9  2  0
 26 28  1  0
  8 10  1  0
 28 31  1  0
  2  1  1  0
 22 24  1  0
  2  3  1  0
 27 70  1  0
 13 50  1  0
 13 51  1  0
 12 48  1  0
 12 49  1  0
 11 47  1  6
 31 77  1  6
 32 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  1
 24 65  1  0
 24 66  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
  7 45  1  1
  6 43  1  0
  6 44  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
  5 41  1  0
  5 42  1  0
  4 40  1  0
 10 46  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
M  END


  Mrv1652306192118443D          

 81 84  0  0  0  0            999 V2000
   -7.7754   -0.3302    4.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2430    0.7579    3.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2596    1.6912    4.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8147    0.9364    2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8373    0.0897    1.7900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4684    0.7758    1.6990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4161   -0.0912    0.9722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8632   -0.2645   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9464    0.6068   -1.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075   -1.5344   -0.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    0.5495    1.0146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5071    0.8135    2.4644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9825    0.5879    2.4759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5789    0.5374    0.9918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4163    2.0127    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -0.1529    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473   -0.7103   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -0.7449   -1.6195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6849   -0.1850   -1.1397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8103   -0.2323    0.3866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8810   -1.7302    0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689   -1.3899   -1.0898 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9694   -2.8985   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -1.1867   -2.6048 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7905   -1.6805   -3.0625 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9239   -0.9878   -2.3148 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1482   -1.5193   -2.8197 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255   -1.1301   -0.7669 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8408   -0.1301   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -2.5308   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702   -0.7350   -0.3075 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1248   -0.8429    1.2060 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8447   -0.1101    1.6090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4297    0.1036    5.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5985   -1.0183    4.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9445   -0.9149    4.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8395    2.1932    5.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5832    2.4661    3.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1486    1.1324    4.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2153    1.7759    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2523   -0.0690    0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7310   -0.9060    2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1280    0.9978    2.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5758    1.7412    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880   -1.0722    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4798   -1.5015   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0893    1.5183    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468    1.8408    2.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769    0.1423    3.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713    1.3801    3.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -0.3543    2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4153    2.5004    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    2.0828   -0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    2.6298    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955   -1.7886   -1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -0.2031   -2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024    0.8423   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4844   -0.7559   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596   -2.2824    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -1.8473    1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793   -2.2532    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171   -3.2967   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221   -3.5071   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637   -3.1029    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -0.1201   -2.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624   -1.7065   -3.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012   -1.4875   -4.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704   -2.7690   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9007    0.0762   -2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684   -0.9308   -2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951   -0.2280    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5712    0.9063   -0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8569   -0.2954   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835   -2.6926    0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3583   -2.6607   -0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8060   -3.3372   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063    0.3432   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599   -1.8906    1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -0.4115    1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    0.9416    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096   -0.5269    2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0  0  0  0
 17 18  1  0  0  0  0
 12 11  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 17  1  0  0  0  0
 22 23  1  6  0  0  0
 26 27  1  0  0  0  0
 31 32  1  0  0  0  0
 28 29  1  1  0  0  0
 32 33  1  0  0  0  0
 28 30  1  0  0  0  0
 14 16  1  0  0  0  0
 33 16  1  0  0  0  0
 11  7  1  0  0  0  0
 16 17  2  0  0  0  0
  7  6  1  0  0  0  0
 25 26  1  0  0  0  0
  7  8  1  0  0  0  0
 22 31  1  0  0  0  0
 14 15  1  6  0  0  0
 20 14  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
 14 13  1  0  0  0  0
  4  2  2  3  0  0  0
 25 24  1  0  0  0  0
  8  9  2  0  0  0  0
 26 28  1  0  0  0  0
  8 10  1  0  0  0  0
 28 31  1  0  0  0  0
  2  1  1  0  0  0  0
 22 24  1  0  0  0  0
  2  3  1  0  0  0  0
 27 70  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 11 47  1  6  0  0  0
 31 77  1  6  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  1  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
  7 45  1  1  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  4 40  1  0  0  0  0
 10 46  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024323

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24+,25+,28-,29-,30+/m1/s1

> <INCHI_KEY>
NBSBUIQBEPROBM-GIICLEHTSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.7003

> <EXACT_MASS>
456.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
55.691911746045605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid

> <ALOGPS_LOGP>
6.62

> <JCHEM_LOGP>
6.642397938

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.553786825962863

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.851684068156024

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8069745953988422

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
136.23600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
   -7.7754   -0.3302    4.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2430    0.7579    3.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2596    1.6912    4.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8147    0.9364    2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8373    0.0897    1.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4684    0.7758    1.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4161   -0.0912    0.9722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8632   -0.2645   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9464    0.6068   -1.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075   -1.5344   -0.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    0.5495    1.0146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5071    0.8135    2.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825    0.5879    2.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789    0.5374    0.9918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4163    2.0127    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -0.1529    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9239   -0.9878   -2.3148 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1482   -1.5193   -2.8197 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2782   -2.5308   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702   -0.7350   -0.3075 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1248   -0.8429    1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447   -0.1101    1.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4297    0.1036    5.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5985   -1.0183    4.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9445   -0.9149    4.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8395    2.1932    5.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5832    2.4661    3.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1486    1.1324    4.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2153    1.7759    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2523   -0.0690    0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7310   -0.9060    2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1280    0.9978    2.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5758    1.7412    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880   -1.0722    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4798   -1.5015   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0893    1.5183    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468    1.8408    2.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769    0.1423    3.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713    1.3801    3.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -0.3543    2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4153    2.5004    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    2.0828   -0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    2.6298    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955   -1.7886   -1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -0.2031   -2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024    0.8423   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4844   -0.7559   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6793   -2.2532    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171   -3.2967   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221   -3.5071   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637   -3.1029    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -0.1201   -2.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624   -1.7065   -3.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012   -1.4875   -4.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704   -2.7690   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9007    0.0762   -2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684   -0.9308   -2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951   -0.2280    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5712    0.9063   -0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8569   -0.2954   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835   -2.6926    0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3583   -2.6607   -0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8060   -3.3372   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063    0.3432   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599   -1.8906    1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -0.4115    1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    0.9416    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096   -0.5269    2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 17 18  1  0
 12 11  1  0
 18 19  1  0
 19 20  1  0
 11 20  1  0
 20 21  1  1
 22 17  1  0
 22 23  1  6
 26 27  1  0
 31 32  1  0
 28 29  1  1
 32 33  1  0
 28 30  1  0
 14 16  1  0
 33 16  1  0
 11  7  1  0
 16 17  2  0
  7  6  1  0
 25 26  1  0
  7  8  1  0
 22 31  1  0
 14 15  1  6
 20 14  1  0
  6  5  1  0
  5  4  1  0
 14 13  1  0
  4  2  2  3
 25 24  1  0
  8  9  2  0
 26 28  1  0
  8 10  1  0
 28 31  1  0
  2  1  1  0
 22 24  1  0
  2  3  1  0
 27 70  1  0
 13 50  1  0
 13 51  1  0
 12 48  1  0
 12 49  1  0
 11 47  1  6
 31 77  1  6
 32 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  1
 24 65  1  0
 24 66  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
  7 45  1  1
  6 43  1  0
  6 44  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
  5 41  1  0
  5 42  1  0
  4 40  1  0
 10 46  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -7.775  -0.330   4.749  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.243   0.758   3.822  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.260   1.691   4.427  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.815   0.936   2.558  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.837   0.090   1.790  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.468   0.776   1.699  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.416  -0.091   0.972  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.863  -0.265  -0.463  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.946   0.607  -1.312  0.00  0.00           O+0
HETATM   10  O   UNK     0      -5.207  -1.534  -0.749  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.005   0.550   1.015  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.507   0.814   2.464  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.983   0.588   2.476  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.579   0.537   0.992  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.416   2.013   0.510  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.723  -0.153   0.598  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.847  -0.710  -0.635  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.328  -0.745  -1.619  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.685  -0.185  -1.140  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.810  -0.232   0.387  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.881  -1.730   0.824  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.169  -1.390  -1.090  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.969  -2.898  -0.808  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.424  -1.187  -2.605  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.791  -1.681  -3.063  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.924  -0.988  -2.315  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.148  -1.519  -2.820  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.825  -1.130  -0.767  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.841  -0.130  -0.141  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.278  -2.531  -0.305  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.370  -0.735  -0.308  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.125  -0.843   1.206  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.845  -0.110   1.609  0.00  0.00           C+0
HETATM   34  H   UNK     0      -7.430   0.104   5.694  0.00  0.00           H+0
HETATM   35  H   UNK     0      -8.598  -1.018   4.967  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.944  -0.915   4.348  0.00  0.00           H+0
HETATM   37  H   UNK     0      -8.839   2.193   5.305  0.00  0.00           H+0
HETATM   38  H   UNK     0      -9.583   2.466   3.724  0.00  0.00           H+0
HETATM   39  H   UNK     0     -10.149   1.132   4.737  0.00  0.00           H+0
HETATM   40  H   UNK     0      -8.215   1.776   1.988  0.00  0.00           H+0
HETATM   41  H   UNK     0      -7.252  -0.069   0.788  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.731  -0.906   2.231  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.128   0.998   2.717  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.576   1.741   1.187  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.388  -1.072   1.461  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.480  -1.502  -1.690  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.089   1.518   0.504  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.747   1.841   2.762  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.977   0.142   3.192  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.471   1.380   3.034  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.757  -0.354   2.989  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.415   2.500   1.034  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.195   2.083  -0.561  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.298   2.630   0.701  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.496  -1.789  -1.912  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.058  -0.203  -2.533  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.802   0.842  -1.505  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.484  -0.756  -1.625  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.960  -2.282   0.621  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.087  -1.847   1.893  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.679  -2.253   0.286  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.117  -3.297  -1.372  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.822  -3.507  -1.101  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.764  -3.103   0.248  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.339  -0.120  -2.854  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.662  -1.706  -3.200  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.901  -1.488  -4.138  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.870  -2.769  -2.965  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.901   0.076  -2.586  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.868  -0.931  -2.539  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.895  -0.228   0.947  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.571   0.906  -0.373  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.857  -0.295  -0.515  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.083  -2.693   0.759  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.358  -2.661  -0.447  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.806  -3.337  -0.865  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.306   0.343  -0.538  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.060  -1.891   1.518  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.948  -0.412   1.784  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.097   0.942   1.794  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.510  -0.527   2.565  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   37   38   39                                             
CONECT    4    5    2   40                                                  
CONECT    5    6    4   41   42                                             
CONECT    6    7    5   43   44                                             
CONECT    7   11    6    8   45                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   46                                                       
CONECT   11   12   20    7   47                                             
CONECT   12   13   11   48   49                                             
CONECT   13   12   14   50   51                                             
CONECT   14   16   15   20   13                                             
CONECT   15   14   52   53   54                                             
CONECT   16   14   33   17                                                  
CONECT   17   18   22   16                                                  
CONECT   18   17   19   55   56                                             
CONECT   19   18   20   57   58                                             
CONECT   20   19   11   21   14                                             
CONECT   21   20   59   60   61                                             
CONECT   22   17   23   31   24                                             
CONECT   23   22   62   63   64                                             
CONECT   24   25   22   65   66                                             
CONECT   25   26   24   67   68                                             
CONECT   26   27   25   28   69                                             
CONECT   27   26   70                                                       
CONECT   28   29   30   26   31                                             
CONECT   29   28   71   72   73                                             
CONECT   30   28   74   75   76                                             
CONECT   31   32   22   28   77                                             
CONECT   32   31   33   78   79                                             
CONECT   33   32   16   80   81                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  168    0
END

RDKit          3D

81 84  0  0  0  0  0  0  0  0999 V2000
   -7.7754   -0.3302    4.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2430    0.7579    3.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2596    1.6912    4.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8147    0.9364    2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8373    0.0897    1.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4684    0.7758    1.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4161   -0.0912    0.9722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8632   -0.2645   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9464    0.6068   -1.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075   -1.5344   -0.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    0.5495    1.0146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5071    0.8135    2.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825    0.5879    2.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789    0.5374    0.9918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4163    2.0127    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -0.1529    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473   -0.7103   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -0.7449   -1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849   -0.1850   -1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103   -0.2323    0.3866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8810   -1.7302    0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689   -1.3899   -1.0898 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9694   -2.8985   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -1.1867   -2.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905   -1.6805   -3.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9239   -0.9878   -2.3148 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1482   -1.5193   -2.8197 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255   -1.1301   -0.7669 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8408   -0.1301   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -2.5308   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702   -0.7350   -0.3075 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1248   -0.8429    1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447   -0.1101    1.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4297    0.1036    5.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5985   -1.0183    4.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9445   -0.9149    4.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8395    2.1932    5.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5832    2.4661    3.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1486    1.1324    4.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2153    1.7759    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2523   -0.0690    0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7310   -0.9060    2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1280    0.9978    2.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0893    1.5183    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468    1.8408    2.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769    0.1423    3.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713    1.3801    3.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -0.3543    2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4153    2.5004    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    2.0828   -0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    2.6298    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955   -1.7886   -1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -0.2031   -2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024    0.8423   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4844   -0.7559   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596   -2.2824    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -1.8473    1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793   -2.2532    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171   -3.2967   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221   -3.5071   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637   -3.1029    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -0.1201   -2.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624   -1.7065   -3.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012   -1.4875   -4.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704   -2.7690   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9007    0.0762   -2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684   -0.9308   -2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951   -0.2280    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5712    0.9063   -0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8569   -0.2954   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835   -2.6926    0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3583   -2.6607   -0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8060   -3.3372   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063    0.3432   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599   -1.8906    1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -0.4115    1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    0.9416    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096   -0.5269    2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 17 18  1  0
 12 11  1  0
 18 19  1  0
 19 20  1  0
 11 20  1  0
 20 21  1  1
 22 17  1  0
 22 23  1  6
 26 27  1  0
 31 32  1  0
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 32 33  1  0
 28 30  1  0
 14 16  1  0
 33 16  1  0
 11  7  1  0
 16 17  2  0
  7  6  1  0
 25 26  1  0
  7  8  1  0
 22 31  1  0
 14 15  1  6
 20 14  1  0
  6  5  1  0
  5  4  1  0
 14 13  1  0
  4  2  2  3
 25 24  1  0
  8  9  2  0
 26 28  1  0
  8 10  1  0
 28 31  1  0
  2  1  1  0
 22 24  1  0
  2  3  1  0
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 13 50  1  0
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 12 48  1  0
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  7 45  1  1
  6 43  1  0
  6 44  1  0
 15 52  1  0
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 15 54  1  0
  5 41  1  0
  5 42  1  0
  4 40  1  0
 10 46  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
M  END

View in JSmol

Synonyms

Value	Source
Trametenolate b	Generator
(+)-Trametenolic acid b	HMDB
3-Hydroxy-(3beta)-lanosta-8,24-dien-21-Oic acid	HMDB
3beta-Hydroxylanosta-8,24-dien-21-Oic acid	HMDB
Trametenolic acid	HMDB
(2R)-2-[(2S,5S,7R,11R,14R,15R)-5-Hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoate	Generator
Trametenolic acid b	MeSH

Chemical Formula

C₃₀H₄₈O₃

Average Mass

456.7003 Da

Monoisotopic Mass

456.36035 Da

IUPAC Name

(2R)-2-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid

Traditional Name

(2R)-2-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24+,25+,28-,29-,30+/m1/s1

InChI Key

NBSBUIQBEPROBM-GIICLEHTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Agaricus bisporus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Canarium spp	Plant	KNApSAcK
Canarium spp.	Plant	KNApSAcK
Daedalea trabea	Fungi	KNApSAcK
Fomes senex	LOTUS Database	35616633
Fomex senex	-	KNApSAcK
Fomitopsis pinicola	Fungi	KNApSAcK
Fuscoporia gilva	Fungi	KNApSAcK
Ganoderma tsugae	Fungi	KNApSAcK
Gloeophyllum odoratum	LOTUS Database	35616633
Gloephyllum abietinum	-	KNApSAcK
Gloephyllum odoratum	-	KNApSAcK
Gloephyllum sepiarium	-	KNApSAcK
Gloephyllum striatum	-	KNApSAcK
Gloephyllum trabeum	-	KNApSAcK
Heterobasidion tasmanica	Fungi	KNApSAcK
Inonotus obliquus	Fungi	KNApSAcK
Laetiporus sulphureus	Fungi	KNApSAcK
Lenzites trabea	Fungi	KNApSAcK
Neolentinus lepideus	Fungi	KNApSAcK
Phellinus gilvus TMC-1117	Fungi	KNApSAcK
Pleurotus ostreatus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Spongiporus appendiculatus	-	KNApSAcK
Trametes odorata	Fungi	KNApSAcK
Tricholoma saponaceum	JEOL database	Yoshikawa, K., et al, Chem. Pharm. Bull. 50, 1603 (2002)
Tyromyces fissilis	Fungi	KNApSAcK
Veluticeps angularis	Fungi	KNApSAcK
Wolfiporia cocos	-	KNApSAcK

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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	6.62	ALOGPS
logP	6.64	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.85	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	136.24 m³·mol⁻¹	ChemAxon
Polarizability	55.69 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0035511

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB014201

KNApSAcK ID

C00023783

Chemspider ID

10193870

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12309443

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

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 ]
Yoshikawa, K., et al. (2002). Yoshikawa, K., et al, Chem. Pharm. Bull. 50, 1603 (2002). Chem. Pharm. Bull..

Showing NP-Card for Trematenolic acid (NP0024323)

MOL for NP0024323 (Trematenolic acid )

3D MOL for NP0024323 (Trematenolic acid )

3D SDF for NP0024323 (Trematenolic acid )

3D-SDF for NP0024323 (Trematenolic acid )

PDB for NP0024323 (Trematenolic acid )

3D PDB for NP0024323 (Trematenolic acid )

SMILES for NP0024323 (Trematenolic acid )

INCHI for NP0024323 (Trematenolic acid )

Structure for NP0024323 (Trematenolic acid )

3D Structure for NP0024323 (Trematenolic acid )