NP-MRD: Showing NP-Card for carinatin C (NP0043298)

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Record Information

Version

1.0

Created at

2021-06-21 00:44:48 UTC

Updated at

2021-06-30 00:18:54 UTC

NP-MRD ID

NP0043298

Secondary Accession Numbers

None

Natural Product Identification

Common Name

carinatin C

Provided By

JEOL Database JEOL Logo

Description

Rel-Carinatin C belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. carinatin C is found in Gardenia carinata. It was first documented in 2021 (PMID: 34130365). Based on a literature review a significant number of articles have been published on Rel-Carinatin C (PMID: 34130354) (PMID: 34130353) (PMID: 34130351) (PMID: 34130347).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102443D          

 77 81  0  0  0  0            999 V2000
   -1.3140   -5.4583   -5.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400   -4.2414   -4.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877   -3.5890   -4.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545   -4.1266   -4.9586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065   -2.2723   -4.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968   -1.9776   -4.3950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6403   -0.8732   -3.3812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1985   -1.3040   -1.9749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0325   -2.5186   -1.5081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8803   -2.3066   -0.2459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2392   -1.4965    0.8983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9862   -0.7059    0.5007 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2472   -1.6515    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061    0.5988    1.3149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0834    0.5034    2.7366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9394   -0.3185    3.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2361    5.0894    3.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1416    2.4796    0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315    1.3980    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    1.6147   -1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004    0.3006   -1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848    1.2723   -2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12 26  1  0  0  0  0
 17 18  1  0  0  0  0
  7  8  1  0  0  0  0
 18 20  1  0  0  0  0
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 15 16  1  0  0  0  0
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 18 19  2  0  0  0  0
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 21 23  1  0  0  0  0
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  6 35  1  0  0  0  0
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  6  7  1  0  0  0  0
  9 28  1  1  0  0  0
  9 10  1  0  0  0  0
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  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  8 41  1  6  0  0  0
 29 30  1  6  0  0  0
  8 26  1  0  0  0  0
 30 31  1  0  0  0  0
 12 13  1  6  0  0  0
 31 32  1  0  0  0  0
 12 11  1  0  0  0  0
 32 34  1  0  0  0  0
 14 15  1  0  0  0  0
 32 33  2  0  0  0  0
 11 10  1  0  0  0  0
  2  1  2  3  0  0  0
 15 17  1  0  0  0  0
  3  4  2  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
 11 44  1  0  0  0  0
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  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
M  END

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
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   -1.1400   -4.2414   -4.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1205   -5.3922   -4.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3343   -7.7208   -2.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517   -3.2794   -4.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 26  1  0
 17 18  1  0
  7  8  1  0
 18 20  1  0
  9  8  1  0
 20 21  2  3
 21 22  1  0
 29 35  1  0
 15 16  1  0
 29  9  1  0
 18 19  2  0
 26 25  1  0
 21 23  1  0
 25 24  1  0
 14 49  1  1
 24 14  1  0
 26 27  1  1
  6 35  1  0
 14 12  1  0
 29 28  1  0
  6  7  1  0
  9 28  1  1
  9 10  1  0
 35  2  1  0
  2  3  1  0
  3  5  1  0
  5  6  1  0
  8 41  1  6
 29 30  1  6
  8 26  1  0
 30 31  1  0
 12 13  1  6
 31 32  1  0
 12 11  1  0
 32 34  1  0
 14 15  1  0
 32 33  2  0
 11 10  1  0
  2  1  2  3
 15 17  1  0
  3  4  2  0
  7 39  1  0
  7 40  1  0
 11 44  1  0
 11 45  1  0
 10 42  1  0
 10 43  1  0
 25 65  1  0
 25 66  1  0
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 13 46  1  0
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 15 50  1  6
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 16 51  1  0
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 23 60  1  0
 23 61  1  0
 23 62  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
  6 38  1  6
 35 77  1  6
 30 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 34 76  1  0
  1 36  1  0
  1 37  1  0
M  END


  Mrv1652306212102443D          

 77 81  0  0  0  0            999 V2000
   -1.3140   -5.4583   -5.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400   -4.2414   -4.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877   -3.5890   -4.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545   -4.1266   -4.9586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065   -2.2723   -4.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968   -1.9776   -4.3950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6403   -0.8732   -3.3812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1985   -1.3040   -1.9749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0325   -2.5186   -1.5081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8803   -2.3066   -0.2459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2392   -1.4965    0.8983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9862   -0.7059    0.5007 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2472   -1.6515    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061    0.5988    1.3149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0834    0.5034    2.7366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9394   -0.3185    3.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386    1.8921    3.3432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9409    2.8509    3.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474    2.5158    3.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801    4.2389    2.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361    5.0894    3.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    4.8348    4.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448    6.4516    2.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696    1.4292    0.3341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0135    0.8295   -1.0717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2082   -0.1357   -0.9446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4931    0.7402   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -3.9038   -1.6475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5170   -3.5114   -2.6184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9147   -4.1213   -2.4374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0917   -5.4899   -3.0851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3844   -6.1347   -2.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3064   -5.6216   -2.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4599   -7.4167   -3.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274   -3.2849   -4.1004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2794   -5.9442   -5.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738   -6.0068   -5.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -1.6045   -5.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679    0.0125   -3.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053   -0.6136   -3.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -1.6417   -2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733   -3.2697    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8234   -1.8338   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048   -0.8241    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075   -2.1886    1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648   -2.0157    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851   -1.1581    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655   -2.5466    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594    1.1256    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853   -0.0076    2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920   -0.0227    3.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -0.2067    4.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856   -1.3850    3.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    1.7725    4.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    2.3504    2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    4.5481    2.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775    5.7088    4.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    4.6416    3.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    3.9942    4.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6090    6.6008    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    6.5828    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092    7.2349    3.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416    2.4796    0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315    1.3980    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    1.6147   -1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004    0.3006   -1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848    1.2723   -2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156    0.1591   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844    1.5197   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553   -4.6555   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967   -3.9799   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6551   -3.4202   -2.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1578   -4.2278   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -6.1497   -2.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1205   -5.3922   -4.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3343   -7.7208   -2.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517   -3.2794   -4.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 26  1  0  0  0  0
 17 18  1  0  0  0  0
  7  8  1  0  0  0  0
 18 20  1  0  0  0  0
  9  8  1  0  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 29 35  1  0  0  0  0
 15 16  1  0  0  0  0
 29  9  1  0  0  0  0
 18 19  2  0  0  0  0
 26 25  1  0  0  0  0
 21 23  1  0  0  0  0
 25 24  1  0  0  0  0
 14 49  1  1  0  0  0
 24 14  1  0  0  0  0
 26 27  1  1  0  0  0
  6 35  1  0  0  0  0
 14 12  1  0  0  0  0
 29 28  1  0  0  0  0
  6  7  1  0  0  0  0
  9 28  1  1  0  0  0
  9 10  1  0  0  0  0
 35  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  8 41  1  6  0  0  0
 29 30  1  6  0  0  0
  8 26  1  0  0  0  0
 30 31  1  0  0  0  0
 12 13  1  6  0  0  0
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 14 15  1  0  0  0  0
 32 33  2  0  0  0  0
 11 10  1  0  0  0  0
  2  1  2  3  0  0  0
 15 17  1  0  0  0  0
  3  4  2  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
 11 44  1  0  0  0  0
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 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 13 46  1  0  0  0  0
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 15 50  1  6  0  0  0
 17 54  1  0  0  0  0
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 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
  6 38  1  6  0  0  0
 35 77  1  6  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 34 76  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043298

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]12C([H])([H])[C@]11C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]1([H])OC(=O)C(=C([H])[H])[C@@]21[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O5/c1-17(2)13-20(31)14-18(3)21-7-9-28(6)23-15-22-25(19(4)26(34)35-22)30(10-8-24(32)33)16-29(23,30)12-11-27(21,28)5/h13,18,21-23,25H,4,7-12,14-16H2,1-3,5-6H3,(H,32,33)/t18-,21-,22-,23+,25-,27-,28+,29+,30-/m1/s1

> <INCHI_KEY>
ZDQKEBHQSZETLM-VVYDSIJPSA-N

> <FORMULA>
C30H42O5

> <MOLECULAR_WEIGHT>
482.661

> <EXACT_MASS>
482.303224452

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
55.16625722306922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-14-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0^{1,3}.0^{4,8}.0^{11,15}]heptadecan-3-yl]propanoic acid

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
5.680092998999999

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.492442264040264

> <JCHEM_PKA_STRONGEST_BASIC>
-4.359298429100721

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
134.3243

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-14-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0^{1,3}.0^{4,8}.0^{11,15}]heptadecan-3-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
   -1.3140   -5.4583   -5.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400   -4.2414   -4.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877   -3.5890   -4.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545   -4.1266   -4.9586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065   -2.2723   -4.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968   -1.9776   -4.3950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6403   -0.8732   -3.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985   -1.3040   -1.9749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0325   -2.5186   -1.5081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8803   -2.3066   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2392   -1.4965    0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862   -0.7059    0.5007 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2472   -1.6515    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061    0.5988    1.3149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0834    0.5034    2.7366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9394   -0.3185    3.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386    1.8921    3.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9409    2.8509    3.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474    2.5158    3.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801    4.2389    2.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361    5.0894    3.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    4.8348    4.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448    6.4516    2.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696    1.4292    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135    0.8295   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   -0.1357   -0.9446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4931    0.7402   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -3.9038   -1.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170   -3.5114   -2.6184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9147   -4.1213   -2.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917   -5.4899   -3.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3844   -6.1347   -2.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3064   -5.6216   -2.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4599   -7.4167   -3.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2794   -5.9442   -5.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738   -6.0068   -5.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -1.6045   -5.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679    0.0125   -3.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053   -0.6136   -3.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -1.6417   -2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733   -3.2697    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8234   -1.8338   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048   -0.8241    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075   -2.1886    1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648   -2.0157    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851   -1.1581    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655   -2.5466    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594    1.1256    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853   -0.0076    2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920   -0.0227    3.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -0.2067    4.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856   -1.3850    3.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    1.7725    4.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    2.3504    2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    4.5481    2.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775    5.7088    4.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    4.6416    3.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    3.9942    4.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6090    6.6008    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    6.5828    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092    7.2349    3.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416    2.4796    0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315    1.3980    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    1.6147   -1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004    0.3006   -1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848    1.2723   -2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156    0.1591   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844    1.5197   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553   -4.6555   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967   -3.9799   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6551   -3.4202   -2.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1578   -4.2278   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -6.1497   -2.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1205   -5.3922   -4.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3343   -7.7208   -2.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517   -3.2794   -4.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 26  1  0
 17 18  1  0
  7  8  1  0
 18 20  1  0
  9  8  1  0
 20 21  2  3
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 29 35  1  0
 15 16  1  0
 29  9  1  0
 18 19  2  0
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 21 23  1  0
 25 24  1  0
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 24 14  1  0
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  6 35  1  0
 14 12  1  0
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  6  7  1  0
  9 28  1  1
  9 10  1  0
 35  2  1  0
  2  3  1  0
  3  5  1  0
  5  6  1  0
  8 41  1  6
 29 30  1  6
  8 26  1  0
 30 31  1  0
 12 13  1  6
 31 32  1  0
 12 11  1  0
 32 34  1  0
 14 15  1  0
 32 33  2  0
 11 10  1  0
  2  1  2  3
 15 17  1  0
  3  4  2  0
  7 39  1  0
  7 40  1  0
 11 44  1  0
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 10 42  1  0
 10 43  1  0
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 13 46  1  0
 13 47  1  0
 13 48  1  0
 15 50  1  6
 17 54  1  0
 17 55  1  0
 20 56  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
  6 38  1  6
 35 77  1  6
 30 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 34 76  1  0
  1 36  1  0
  1 37  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.314  -5.458  -5.223  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.140  -4.241  -4.692  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.188  -3.589  -4.729  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.254  -4.127  -4.959  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.007  -2.272  -4.456  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.397  -1.978  -4.395  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.640  -0.873  -3.381  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.198  -1.304  -1.975  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.033  -2.519  -1.508  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.880  -2.307  -0.246  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.239  -1.496   0.898  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.986  -0.706   0.501  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.247  -1.652   0.625  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.706   0.599   1.315  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.083   0.503   2.737  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.939  -0.319   3.708  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.239   1.892   3.343  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.941   2.851   3.414  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.047   2.516   3.833  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.780   4.239   2.898  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.236   5.089   3.135  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.398   4.835   4.053  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.245   6.452   2.491  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.170   1.429   0.334  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.014   0.830  -1.072  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.208  -0.136  -0.945  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.493   0.740  -1.106  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.428  -3.904  -1.648  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.517  -3.511  -2.618  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.915  -4.121  -2.437  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.092  -5.490  -3.085  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.384  -6.135  -2.665  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.306  -5.622  -2.056  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.460  -7.417  -3.073  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.127  -3.285  -4.100  0.00  0.00           C+0
HETATM   36  H   UNK     0      -2.279  -5.944  -5.265  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.474  -6.007  -5.644  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.679  -1.605  -5.389  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.068   0.013  -3.682  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.705  -0.614  -3.399  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.157  -1.642  -2.053  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.173  -3.270   0.190  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.823  -1.834  -0.543  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.005  -0.824   1.307  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.007  -2.189   1.717  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.365  -2.016   1.651  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.185  -1.158   0.354  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.166  -2.547   0.008  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.659   1.126   1.442  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.885  -0.008   2.660  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.992  -0.023   3.676  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.585  -0.207   4.738  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.886  -1.385   3.476  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.628   1.773   4.361  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.041   2.350   2.756  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.626   4.548   2.288  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.577   5.709   4.689  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.305   4.642   3.472  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.229   3.994   4.730  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.609   6.601   1.821  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.157   6.583   1.899  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.209   7.235   3.255  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.142   2.480   0.346  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.232   1.398   0.603  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.170   1.615  -1.820  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.900   0.301  -1.367  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.485   1.272  -2.064  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.416   0.159  -1.077  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.584   1.520  -0.345  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.655  -4.656  -0.896  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.397  -3.980  -1.977  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.655  -3.420  -2.844  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.158  -4.228  -1.376  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.267  -6.150  -2.796  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.120  -5.392  -4.173  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.334  -7.721  -2.750  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.052  -3.279  -4.692  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2   35    3    1                                                  
CONECT    3    2    5    4                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6   35    7    5   38                                             
CONECT    7    8    6   39   40                                             
CONECT    8    7    9   41   26                                             
CONECT    9    8   29   28   10                                             
CONECT   10    9   11   42   43                                             
CONECT   11   12   10   44   45                                             
CONECT   12   26   14   13   11                                             
CONECT   13   12   46   47   48                                             
CONECT   14   49   24   12   15                                             
CONECT   15   16   14   17   50                                             
CONECT   16   15   51   52   53                                             
CONECT   17   18   15   54   55                                             
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20   18   21   56                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   57   58   59                                             
CONECT   23   21   60   61   62                                             
CONECT   24   25   14   63   64                                             
CONECT   25   26   24   65   66                                             
CONECT   26   12   25   27    8                                             
CONECT   27   26   67   68   69                                             
CONECT   28   29    9   70   71                                             
CONECT   29   35    9   28   30                                             
CONECT   30   29   31   72   73                                             
CONECT   31   30   32   74   75                                             
CONECT   32   31   34   33                                                  
CONECT   33   32                                                            
CONECT   34   32   76                                                       
CONECT   35   29    6    2   77                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   20                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  162    0
END

RDKit          3D

77 81  0  0  0  0  0  0  0  0999 V2000
   -1.3140   -5.4583   -5.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400   -4.2414   -4.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877   -3.5890   -4.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545   -4.1266   -4.9586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065   -2.2723   -4.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968   -1.9776   -4.3950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6403   -0.8732   -3.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985   -1.3040   -1.9749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0325   -2.5186   -1.5081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8803   -2.3066   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2392   -1.4965    0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862   -0.7059    0.5007 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2472   -1.6515    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061    0.5988    1.3149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0834    0.5034    2.7366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9394   -0.3185    3.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386    1.8921    3.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7801    4.2389    2.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361    5.0894    3.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    4.8348    4.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448    6.4516    2.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696    1.4292    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135    0.8295   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   -0.1357   -0.9446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4931    0.7402   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -3.9038   -1.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170   -3.5114   -2.6184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9147   -4.1213   -2.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917   -5.4899   -3.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3844   -6.1347   -2.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3064   -5.6216   -2.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4599   -7.4167   -3.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274   -3.2849   -4.1004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2794   -5.9442   -5.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738   -6.0068   -5.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -1.6045   -5.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679    0.0125   -3.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053   -0.6136   -3.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -1.6417   -2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733   -3.2697    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8234   -1.8338   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048   -0.8241    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075   -2.1886    1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648   -2.0157    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851   -1.1581    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655   -2.5466    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594    1.1256    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853   -0.0076    2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920   -0.0227    3.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -0.2067    4.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856   -1.3850    3.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    1.7725    4.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    2.3504    2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    4.5481    2.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775    5.7088    4.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    4.6416    3.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    3.9942    4.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6090    6.6008    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    6.5828    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092    7.2349    3.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416    2.4796    0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315    1.3980    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    1.6147   -1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004    0.3006   -1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848    1.2723   -2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156    0.1591   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844    1.5197   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553   -4.6555   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967   -3.9799   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6551   -3.4202   -2.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1578   -4.2278   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -6.1497   -2.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1205   -5.3922   -4.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3343   -7.7208   -2.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517   -3.2794   -4.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 26  1  0
 17 18  1  0
  7  8  1  0
 18 20  1  0
  9  8  1  0
 20 21  2  3
 21 22  1  0
 29 35  1  0
 15 16  1  0
 29  9  1  0
 18 19  2  0
 26 25  1  0
 21 23  1  0
 25 24  1  0
 14 49  1  1
 24 14  1  0
 26 27  1  1
  6 35  1  0
 14 12  1  0
 29 28  1  0
  6  7  1  0
  9 28  1  1
  9 10  1  0
 35  2  1  0
  2  3  1  0
  3  5  1  0
  5  6  1  0
  8 41  1  6
 29 30  1  6
  8 26  1  0
 30 31  1  0
 12 13  1  6
 31 32  1  0
 12 11  1  0
 32 34  1  0
 14 15  1  0
 32 33  2  0
 11 10  1  0
  2  1  2  3
 15 17  1  0
  3  4  2  0
  7 39  1  0
  7 40  1  0
 11 44  1  0
 11 45  1  0
 10 42  1  0
 10 43  1  0
 25 65  1  0
 25 66  1  0
 24 63  1  0
 24 64  1  0
 28 70  1  0
 28 71  1  0
 13 46  1  0
 13 47  1  0
 13 48  1  0
 15 50  1  6
 17 54  1  0
 17 55  1  0
 20 56  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
  6 38  1  6
 35 77  1  6
 30 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 34 76  1  0
  1 36  1  0
  1 37  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₂O₅

Average Mass

482.6610 Da

Monoisotopic Mass

482.30322 Da

IUPAC Name

3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-14-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0^{1,3}.0^{4,8}.0^{11,15}]heptadecan-3-yl]propanoic acid

Traditional Name

3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-14-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0^{1,3}.0^{4,8}.0^{11,15}]heptadecan-3-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C([H])([H])[C@]12C([H])([H])[C@]11C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]1([H])OC(=O)C(=C([H])[H])[C@@]21[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H42O5/c1-17(2)13-20(31)14-18(3)21-7-9-28(6)23-15-22-25(19(4)26(34)35-22)30(10-8-24(32)33)16-29(23,30)12-11-27(21,28)5/h13,18,21-23,25H,4,7-12,14-16H2,1-3,5-6H3,(H,32,33)/t18-,21-,22-,23+,25-,27-,28+,29+,30-/m1/s1

InChI Key

ZDQKEBHQSZETLM-VVYDSIJPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Gardenia carinata	JEOL database	Kongkum, N., et al, J. Nat. Prod. 76, 530 (2013)

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
Naphthofuran
Carbocyclic fatty acid
Dicarboxylic acid or derivatives
Gamma butyrolactone
Fatty acyl
Acryloyl-group
Enone
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Alpha,beta-unsaturated ketone
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Carboxylic acid
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	5.02	ALOGPS
logP	5.68	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.49	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	134.32 m³·mol⁻¹	ChemAxon
Polarizability	55.17 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29415571

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71665311

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Han HS, Cho SH, Park MS, Sung KH, Lee KM: Comparison of Bone Mineral Density and Markers of Bone Turnover in Osteoporotic Women after 6-Month Treatment with Alendronate or Bazedoxifene: A Randomized Controlled Trial. J Bone Metab. 2021 May;28(2):131-137. doi: 10.11005/jbm.2021.28.2.131. Epub 2021 May 31. [PubMed:34130365 ]
Samaras T, Christ A, Kuster N: Compliance Assessment of the Epithelial or Absorbed Power Density Below 10 GHz Using SAR Measurement Systems. Bioelectromagnetics. 2021 Jun 15. doi: 10.1002/bem.22355. [PubMed:34130354 ]
Andleeb F, Katta N, Gruslova A, Muralidharan B, Estrada A, McElroy AB, Ullah H, Brenner AJ, Milner TE: Differentiation of Brain Tumor Microvasculature From Normal Vessels Using Optical Coherence Angiography. Lasers Surg Med. 2021 Jun 15. doi: 10.1002/lsm.23446. [PubMed:34130353 ]
Li L, Qu M, Yang L, Liu J, Wang Q, Zhong P, Zeng Y, Wang T, Xiao H, Liu D, Huang X, Wang J, Zhou J: Effects of Ultrashort Wave Therapy on Inflammation and Macrophage Polarization after Acute Lung Injury in Rats. Bioelectromagnetics. 2021 Jun 15. doi: 10.1002/bem.22353. [PubMed:34130351 ]
Woods AI, Paiva J, Primrose DM, Blanco AN, Sanchez-Luceros A: Type 2A and 2M von Willebrand Disease: Differences in Phenotypic Parameters According to the Affected Domain by Disease-Causing Variants and Assessment of Pathophysiological Mechanisms. Semin Thromb Hemost. 2021 Jun 15. doi: 10.1055/s-0041-1726097. [PubMed:34130347 ]
Kongkum, N., et al. (2013). Kongkum, N., et al, J. Nat. Prod. 76, 530 (2013). J. Nat. Prod..

Showing NP-Card for carinatin C (NP0043298)

MOL for NP0043298 (carinatin C)

3D MOL for NP0043298 (carinatin C)

3D SDF for NP0043298 (carinatin C)

3D-SDF for NP0043298 (carinatin C)

PDB for NP0043298 (carinatin C)

3D PDB for NP0043298 (carinatin C)

SMILES for NP0043298 (carinatin C)

INCHI for NP0043298 (carinatin C)

Structure for NP0043298 (carinatin C)

3D Structure for NP0043298 (carinatin C)