NP-MRD: Showing NP-Card for carinatin G (NP0043302)

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Record Information

Version

1.0

Created at

2021-06-21 00:44:57 UTC

Updated at

2021-06-30 00:18:54 UTC

NP-MRD ID

NP0043302

Secondary Accession Numbers

None

Natural Product Identification

Common Name

carinatin G

Provided By

JEOL Database JEOL Logo

Description

Carinatin G belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. carinatin G is found in Gardenia carinata. It was first documented in 2021 (PMID: 34130340). Based on a literature review a significant number of articles have been published on Carinatin G (PMID: 34130330) (PMID: 34130328) (PMID: 34130324) (PMID: 34130322).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102443D          

 80 83  0  0  0  0            999 V2000
   -1.9641   -4.7997    1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454   -4.0205    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773   -4.2132   -0.4540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7445   -4.6023   -1.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869   -2.9024    0.8500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3741   -1.5296    0.6779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4492   -0.3126    0.5947 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0397    0.0152   -0.8575 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0318   -0.9612   -1.4258 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4523   -0.5966   -2.8744 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7641    0.8927   -3.1119 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6395    1.7984   -2.5844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6335    1.5447   -3.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    3.3339   -2.5452 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8337    4.1800   -3.8481 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7761    3.6823   -4.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    5.6866   -3.5868 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4512    6.0098   -3.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676    5.9243   -3.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142    6.4618   -1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396    6.0570   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338    5.0610   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4274    6.5893    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050    3.8227   -1.4690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5512    2.5913   -0.6544 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4450    1.4884   -1.0446 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7211    1.7305   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036   -2.4491   -1.3853 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6174   -3.1242    0.0135 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0356   -4.6001   -0.0664 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5453   -4.5549   -0.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8443   -3.3263    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -3.0200    1.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -2.5677    0.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965   -4.6791    2.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111   -5.5883    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131   -3.3006   -0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286   -4.9984   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329   -4.8059   -2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361   -2.8814    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -1.3852    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404   -1.5256   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179   -0.4338    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170    0.5355    0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513   -0.1080   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9437   -0.8650   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692   -0.9185   -3.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -1.1780   -3.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164    1.0338   -4.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    1.1458   -2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732    2.1879   -3.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    0.5157   -3.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273    1.7372   -4.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287    3.4761   -2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868    4.1095   -4.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031    2.7612   -5.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826    3.4897   -4.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557    4.4139   -5.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    6.0823   -2.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    6.2560   -4.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262    7.1488   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047    5.5656   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    4.3041   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021    4.5188   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794    5.7724    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    7.0826    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    7.3201    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    4.2953   -1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    4.5636   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530    2.8136    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780    2.3150   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    1.1248   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201    1.5022    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567    2.7719   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -2.5623   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987   -2.9970   -2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069   -5.1453   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639   -5.1345    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -5.4386    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126   -4.4283   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 26  1  0  0  0  0
 18 20  1  0  0  0  0
 34 32  1  0  0  0  0
 20 21  2  3  0  0  0
 32 31  1  0  0  0  0
 21 22  1  0  0  0  0
 31 30  1  0  0  0  0
 15 16  1  0  0  0  0
 29 30  1  0  0  0  0
 18 19  2  0  0  0  0
 29 34  1  1  0  0  0
 21 23  1  0  0  0  0
 26 25  1  0  0  0  0
 14 54  1  1  0  0  0
 25 24  1  0  0  0  0
 26 27  1  1  0  0  0
 24 14  1  0  0  0  0
 14 12  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
  8 45  1  6  0  0  0
  9 28  1  0  0  0  0
  9 10  1  0  0  0  0
  7  6  1  0  0  0  0
 28 29  1  0  0  0  0
 12 13  1  6  0  0  0
  6  5  1  0  0  0  0
 29  5  1  0  0  0  0
  8 26  1  0  0  0  0
 32 33  2  0  0  0  0
 14 15  1  0  0  0  0
  5  2  1  0  0  0  0
 12 11  1  0  0  0  0
  2  1  2  3  0  0  0
 15 17  1  0  0  0  0
  2  3  1  0  0  0  0
 11 10  1  0  0  0  0
  3  4  1  0  0  0  0
 17 18  1  0  0  0  0
  9 46  1  1  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 15 55  1  6  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 20 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 16 56  1  0  0  0  0
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 23 65  1  0  0  0  0
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 23 67  1  0  0  0  0
 27 72  1  0  0  0  0
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  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
 28 75  1  0  0  0  0
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  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  5 40  1  1  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
  4 39  1  0  0  0  0
M  END

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
   -1.9641   -4.7997    1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454   -4.0205    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773   -4.2132   -0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445   -4.6023   -1.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869   -2.9024    0.8500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3741   -1.5296    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -0.3126    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    0.0152   -0.8575 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0318   -0.9612   -1.4258 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4523   -0.5966   -2.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.8927   -3.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395    1.7984   -2.5844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6335    1.5447   -3.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    3.3339   -2.5452 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8337    4.1800   -3.8481 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7761    3.6823   -4.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    5.6866   -3.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512    6.0098   -3.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676    5.9243   -3.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142    6.4618   -1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396    6.0570   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338    5.0610   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4274    6.5893    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050    3.8227   -1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512    2.5913   -0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450    1.4884   -1.0446 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6036   -2.4491   -1.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174   -3.1242    0.0135 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.5453   -4.5549   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443   -3.3263    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -3.0200    1.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -2.5677    0.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965   -4.6791    2.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1131   -3.3006   -0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286   -4.9984   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329   -4.8059   -2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361   -2.8814    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0404   -1.5256   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8557    4.4139   -5.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9600    6.2560   -4.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262    7.1488   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047    5.5656   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    4.3041   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021    4.5188   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794    5.7724    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    7.0826    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    7.3201    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    4.2953   -1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    4.5636   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530    2.8136    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780    2.3150   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    1.1248   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201    1.5022    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567    2.7719   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -2.5623   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987   -2.9970   -2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069   -5.1453   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639   -5.1345    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -5.4386    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126   -4.4283   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 26  1  0
 18 20  1  0
 34 32  1  0
 20 21  2  3
 32 31  1  0
 21 22  1  0
 31 30  1  0
 15 16  1  0
 29 30  1  0
 18 19  2  0
 29 34  1  1
 21 23  1  0
 26 25  1  0
 14 54  1  1
 25 24  1  0
 26 27  1  1
 24 14  1  0
 14 12  1  0
  9  8  1  0
  8  7  1  0
  8 45  1  6
  9 28  1  0
  9 10  1  0
  7  6  1  0
 28 29  1  0
 12 13  1  6
  6  5  1  0
 29  5  1  0
  8 26  1  0
 32 33  2  0
 14 15  1  0
  5  2  1  0
 12 11  1  0
  2  1  2  3
 15 17  1  0
  2  3  1  0
 11 10  1  0
  3  4  1  0
 17 18  1  0
  9 46  1  1
 31 79  1  0
 31 80  1  0
 30 77  1  0
 30 78  1  0
 11 49  1  0
 11 50  1  0
 10 47  1  0
 10 48  1  0
 25 70  1  0
 25 71  1  0
 24 68  1  0
 24 69  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 15 55  1  6
 17 59  1  0
 17 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
  7 43  1  0
  7 44  1  0
 28 75  1  0
 28 76  1  0
  6 41  1  0
  6 42  1  0
  5 40  1  1
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
M  END


  Mrv1652306212102443D          

 80 83  0  0  0  0            999 V2000
   -1.9641   -4.7997    1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454   -4.0205    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773   -4.2132   -0.4540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7445   -4.6023   -1.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869   -2.9024    0.8500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3741   -1.5296    0.6779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4492   -0.3126    0.5947 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0397    0.0152   -0.8575 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0318   -0.9612   -1.4258 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4523   -0.5966   -2.8744 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7641    0.8927   -3.1119 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6395    1.7984   -2.5844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6335    1.5447   -3.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    3.3339   -2.5452 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8337    4.1800   -3.8481 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7761    3.6823   -4.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    5.6866   -3.5868 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4512    6.0098   -3.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676    5.9243   -3.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142    6.4618   -1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396    6.0570   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338    5.0610   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4274    6.5893    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050    3.8227   -1.4690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5512    2.5913   -0.6544 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4450    1.4884   -1.0446 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7211    1.7305   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036   -2.4491   -1.3853 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6174   -3.1242    0.0135 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0356   -4.6001   -0.0664 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5453   -4.5549   -0.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8443   -3.3263    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -3.0200    1.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -2.5677    0.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965   -4.6791    2.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111   -5.5883    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131   -3.3006   -0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286   -4.9984   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329   -4.8059   -2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361   -2.8814    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -1.3852    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404   -1.5256   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179   -0.4338    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170    0.5355    0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513   -0.1080   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9437   -0.8650   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692   -0.9185   -3.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -1.1780   -3.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164    1.0338   -4.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    1.1458   -2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732    2.1879   -3.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    0.5157   -3.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273    1.7372   -4.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287    3.4761   -2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868    4.1095   -4.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031    2.7612   -5.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826    3.4897   -4.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557    4.4139   -5.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    6.0823   -2.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    6.2560   -4.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262    7.1488   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047    5.5656   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    4.3041   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021    4.5188   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794    5.7724    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    7.0826    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    7.3201    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    4.2953   -1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    4.5636   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530    2.8136    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780    2.3150   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    1.1248   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201    1.5022    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567    2.7719   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -2.5623   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987   -2.9970   -2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069   -5.1453   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639   -5.1345    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -5.4386    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126   -4.4283   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 26  1  0  0  0  0
 18 20  1  0  0  0  0
 34 32  1  0  0  0  0
 20 21  2  3  0  0  0
 32 31  1  0  0  0  0
 21 22  1  0  0  0  0
 31 30  1  0  0  0  0
 15 16  1  0  0  0  0
 29 30  1  0  0  0  0
 18 19  2  0  0  0  0
 29 34  1  1  0  0  0
 21 23  1  0  0  0  0
 26 25  1  0  0  0  0
 14 54  1  1  0  0  0
 25 24  1  0  0  0  0
 26 27  1  1  0  0  0
 24 14  1  0  0  0  0
 14 12  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
  8 45  1  6  0  0  0
  9 28  1  0  0  0  0
  9 10  1  0  0  0  0
  7  6  1  0  0  0  0
 28 29  1  0  0  0  0
 12 13  1  6  0  0  0
  6  5  1  0  0  0  0
 29  5  1  0  0  0  0
  8 26  1  0  0  0  0
 32 33  2  0  0  0  0
 14 15  1  0  0  0  0
  5  2  1  0  0  0  0
 12 11  1  0  0  0  0
  2  1  2  3  0  0  0
 15 17  1  0  0  0  0
  2  3  1  0  0  0  0
 11 10  1  0  0  0  0
  3  4  1  0  0  0  0
 17 18  1  0  0  0  0
  9 46  1  1  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 15 55  1  6  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 20 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  5 40  1  1  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
  4 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043302

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C(=C([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]11OC(=O)C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/c1-19(2)15-23(32)16-20(3)24-10-13-29(6)26-8-7-25(21(4)18-31)30(14-11-27(33)34-30)17-22(26)9-12-28(24,29)5/h15,20,22,24-26,31H,4,7-14,16-18H2,1-3,5-6H3/t20-,22-,24-,25+,26-,28-,29+,30-/m1/s1

> <INCHI_KEY>
PTKAYKCPSSLLRH-ONJSUUFZSA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.694

> <EXACT_MASS>
470.339609961

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
54.8821863067609

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,3aR,5aR,7R,8S,10aR,10bS)-8-(3-hydroxyprop-1-en-2-yl)-3a,10b-dimethyl-3-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-dodecahydro-1H-spiro[cyclohepta[e]indene-7,2'-oxolane]-5'-one

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
5.7985762046666665

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.16190478021198

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7279828491352784

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
136.4484

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,3aR,5aR,7R,8S,10aR,10bS)-8-(3-hydroxyprop-1-en-2-yl)-3a,10b-dimethyl-3-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-decahydro-1H-spiro[cyclohepta[e]indene-7,2'-oxolane]-5'-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
   -1.9641   -4.7997    1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454   -4.0205    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773   -4.2132   -0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445   -4.6023   -1.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869   -2.9024    0.8500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3741   -1.5296    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -0.3126    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    0.0152   -0.8575 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0318   -0.9612   -1.4258 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4523   -0.5966   -2.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.8927   -3.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395    1.7984   -2.5844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6335    1.5447   -3.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    3.3339   -2.5452 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8337    4.1800   -3.8481 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7761    3.6823   -4.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    5.6866   -3.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512    6.0098   -3.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676    5.9243   -3.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142    6.4618   -1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396    6.0570   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338    5.0610   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4274    6.5893    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050    3.8227   -1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512    2.5913   -0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450    1.4884   -1.0446 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7211    1.7305   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036   -2.4491   -1.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174   -3.1242    0.0135 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0356   -4.6001   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453   -4.5549   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443   -3.3263    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -3.0200    1.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -2.5677    0.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965   -4.6791    2.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111   -5.5883    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131   -3.3006   -0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286   -4.9984   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329   -4.8059   -2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361   -2.8814    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -1.3852    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404   -1.5256   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179   -0.4338    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170    0.5355    0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513   -0.1080   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9437   -0.8650   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692   -0.9185   -3.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -1.1780   -3.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164    1.0338   -4.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    1.1458   -2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732    2.1879   -3.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    0.5157   -3.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273    1.7372   -4.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287    3.4761   -2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868    4.1095   -4.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031    2.7612   -5.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826    3.4897   -4.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557    4.4139   -5.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    6.0823   -2.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    6.2560   -4.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262    7.1488   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047    5.5656   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    4.3041   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021    4.5188   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794    5.7724    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    7.0826    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    7.3201    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    4.2953   -1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    4.5636   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530    2.8136    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780    2.3150   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    1.1248   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201    1.5022    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567    2.7719   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -2.5623   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987   -2.9970   -2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069   -5.1453   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639   -5.1345    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -5.4386    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126   -4.4283   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 26  1  0
 18 20  1  0
 34 32  1  0
 20 21  2  3
 32 31  1  0
 21 22  1  0
 31 30  1  0
 15 16  1  0
 29 30  1  0
 18 19  2  0
 29 34  1  1
 21 23  1  0
 26 25  1  0
 14 54  1  1
 25 24  1  0
 26 27  1  1
 24 14  1  0
 14 12  1  0
  9  8  1  0
  8  7  1  0
  8 45  1  6
  9 28  1  0
  9 10  1  0
  7  6  1  0
 28 29  1  0
 12 13  1  6
  6  5  1  0
 29  5  1  0
  8 26  1  0
 32 33  2  0
 14 15  1  0
  5  2  1  0
 12 11  1  0
  2  1  2  3
 15 17  1  0
  2  3  1  0
 11 10  1  0
  3  4  1  0
 17 18  1  0
  9 46  1  1
 31 79  1  0
 31 80  1  0
 30 77  1  0
 30 78  1  0
 11 49  1  0
 11 50  1  0
 10 47  1  0
 10 48  1  0
 25 70  1  0
 25 71  1  0
 24 68  1  0
 24 69  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 15 55  1  6
 17 59  1  0
 17 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
  7 43  1  0
  7 44  1  0
 28 75  1  0
 28 76  1  0
  6 41  1  0
  6 42  1  0
  5 40  1  1
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  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      -1.964  -4.800   1.866  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.745  -4.021   0.788  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.577  -4.213  -0.454  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.744  -4.602  -1.529  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.687  -2.902   0.850  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.374  -1.530   0.678  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.449  -0.313   0.595  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.040   0.015  -0.858  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.032  -0.961  -1.426  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.452  -0.597  -2.874  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.764   0.893  -3.112  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.640   1.798  -2.584  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.634   1.545  -3.454  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.915   3.334  -2.545  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.834   4.180  -3.848  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.776   3.682  -4.949  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.074   5.687  -3.587  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.451   6.010  -3.032  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.468   5.924  -3.716  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.514   6.462  -1.612  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.440   6.057  -0.722  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.534   5.061  -0.999  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.427   6.589   0.686  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.105   3.823  -1.469  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.551   2.591  -0.654  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.445   1.488  -1.045  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.721   1.730  -0.168  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.604  -2.449  -1.385  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.617  -3.124   0.014  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.036  -4.600  -0.066  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.545  -4.555  -0.136  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.844  -3.326   0.657  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.934  -3.020   1.110  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.719  -2.568   0.785  0.00  0.00           O+0
HETATM   35  H   UNK     0      -1.397  -4.679   2.784  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.711  -5.588   1.861  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.113  -3.301  -0.727  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.329  -4.998  -0.312  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.333  -4.806  -2.276  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.336  -2.881   1.895  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.034  -1.385   1.545  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.040  -1.526  -0.191  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.418  -0.434   1.251  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.017   0.536   0.995  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.951  -0.108  -1.452  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.944  -0.865  -0.828  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.669  -0.919  -3.572  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.343  -1.178  -3.145  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.916   1.034  -4.186  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.722   1.146  -2.645  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.473   2.188  -3.174  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.996   0.516  -3.406  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.427   1.737  -4.512  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.929   3.476  -2.153  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.187   4.109  -4.247  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.403   2.761  -5.403  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.783   3.490  -4.564  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.856   4.414  -5.760  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.306   6.082  -2.912  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.960   6.256  -4.518  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.726   7.149  -1.321  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.505   5.566  -1.025  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.561   4.304  -0.207  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.402   4.519  -1.938  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.279   5.772   1.400  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.378   7.083   0.912  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.628   7.320   0.846  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.985   4.295  -1.919  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.363   4.564  -0.812  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.553   2.814   0.418  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.578   2.315  -0.921  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.577   1.125  -0.473  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.520   1.502   0.884  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.057   2.772  -0.176  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.375  -2.562  -1.863  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.299  -2.997  -2.035  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.607  -5.145  -0.911  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.764  -5.135   0.852  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.992  -5.439   0.326  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.913  -4.428  -1.157  0.00  0.00           H+0
CONECT    1    2   35   36                                                  
CONECT    2    5    1    3                                                  
CONECT    3    2    4   37   38                                             
CONECT    4    3   39                                                       
CONECT    5    6   29    2   40                                             
CONECT    6    7    5   41   42                                             
CONECT    7    8    6   43   44                                             
CONECT    8    9    7   45   26                                             
CONECT    9    8   28   10   46                                             
CONECT   10    9   11   47   48                                             
CONECT   11   12   10   49   50                                             
CONECT   12   26   14   13   11                                             
CONECT   13   12   51   52   53                                             
CONECT   14   54   24   12   15                                             
CONECT   15   16   14   17   55                                             
CONECT   16   15   56   57   58                                             
CONECT   17   15   18   59   60                                             
CONECT   18   20   19   17                                                  
CONECT   19   18                                                            
CONECT   20   18   21   61                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   62   63   64                                             
CONECT   23   21   65   66   67                                             
CONECT   24   25   14   68   69                                             
CONECT   25   26   24   70   71                                             
CONECT   26   12   25   27    8                                             
CONECT   27   26   72   73   74                                             
CONECT   28    9   29   75   76                                             
CONECT   29   30   34   28    5                                             
CONECT   30   31   29   77   78                                             
CONECT   31   32   30   79   80                                             
CONECT   32   34   31   33                                                  
CONECT   33   32                                                            
CONECT   34   32   29                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   20                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  166    0
END

RDKit          3D

80 83  0  0  0  0  0  0  0  0999 V2000
   -1.9641   -4.7997    1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454   -4.0205    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773   -4.2132   -0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445   -4.6023   -1.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869   -2.9024    0.8500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3741   -1.5296    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -0.3126    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    0.0152   -0.8575 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0318   -0.9612   -1.4258 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4523   -0.5966   -2.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.8927   -3.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395    1.7984   -2.5844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6335    1.5447   -3.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    3.3339   -2.5452 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8337    4.1800   -3.8481 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7761    3.6823   -4.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    5.6866   -3.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512    6.0098   -3.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676    5.9243   -3.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142    6.4618   -1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396    6.0570   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338    5.0610   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4274    6.5893    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050    3.8227   -1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512    2.5913   -0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450    1.4884   -1.0446 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7211    1.7305   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036   -2.4491   -1.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174   -3.1242    0.0135 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0356   -4.6001   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453   -4.5549   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443   -3.3263    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -3.0200    1.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -2.5677    0.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965   -4.6791    2.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111   -5.5883    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131   -3.3006   -0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286   -4.9984   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329   -4.8059   -2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361   -2.8814    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -1.3852    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404   -1.5256   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179   -0.4338    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170    0.5355    0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513   -0.1080   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9437   -0.8650   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692   -0.9185   -3.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -1.1780   -3.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164    1.0338   -4.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    1.1458   -2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732    2.1879   -3.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    0.5157   -3.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273    1.7372   -4.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287    3.4761   -2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868    4.1095   -4.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031    2.7612   -5.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826    3.4897   -4.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557    4.4139   -5.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    6.0823   -2.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    6.2560   -4.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262    7.1488   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047    5.5656   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    4.3041   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021    4.5188   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794    5.7724    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    7.0826    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    7.3201    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    4.2953   -1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    4.5636   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530    2.8136    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780    2.3150   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    1.1248   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201    1.5022    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567    2.7719   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -2.5623   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987   -2.9970   -2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069   -5.1453   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639   -5.1345    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -5.4386    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126   -4.4283   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 26  1  0
 18 20  1  0
 34 32  1  0
 20 21  2  3
 32 31  1  0
 21 22  1  0
 31 30  1  0
 15 16  1  0
 29 30  1  0
 18 19  2  0
 29 34  1  1
 21 23  1  0
 26 25  1  0
 14 54  1  1
 25 24  1  0
 26 27  1  1
 24 14  1  0
 14 12  1  0
  9  8  1  0
  8  7  1  0
  8 45  1  6
  9 28  1  0
  9 10  1  0
  7  6  1  0
 28 29  1  0
 12 13  1  6
  6  5  1  0
 29  5  1  0
  8 26  1  0
 32 33  2  0
 14 15  1  0
  5  2  1  0
 12 11  1  0
  2  1  2  3
 15 17  1  0
  2  3  1  0
 11 10  1  0
  3  4  1  0
 17 18  1  0
  9 46  1  1
 31 79  1  0
 31 80  1  0
 30 77  1  0
 30 78  1  0
 11 49  1  0
 11 50  1  0
 10 47  1  0
 10 48  1  0
 25 70  1  0
 25 71  1  0
 24 68  1  0
 24 69  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 15 55  1  6
 17 59  1  0
 17 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
  7 43  1  0
  7 44  1  0
 28 75  1  0
 28 76  1  0
  6 41  1  0
  6 42  1  0
  5 40  1  1
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆O₄

Average Mass

470.6940 Da

Monoisotopic Mass

470.33961 Da

IUPAC Name

(3R,3aR,5aR,7R,8S,10aR,10bS)-8-(3-hydroxyprop-1-en-2-yl)-3a,10b-dimethyl-3-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-dodecahydro-1H-spiro[cyclohepta[e]indene-7,2'-oxolane]-5'-one

Traditional Name

(3R,3aR,5aR,7R,8S,10aR,10bS)-8-(3-hydroxyprop-1-en-2-yl)-3a,10b-dimethyl-3-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-decahydro-1H-spiro[cyclohepta[e]indene-7,2'-oxolane]-5'-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C(=C([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]11OC(=O)C([H])([H])C1([H])[H]

InChI Identifier

InChI=1S/C30H46O4/c1-19(2)15-23(32)16-20(3)24-10-13-29(6)26-8-7-25(21(4)18-31)30(14-11-27(33)34-30)17-22(26)9-12-28(24,29)5/h15,20,22,24-26,31H,4,7-14,16-18H2,1-3,5-6H3/t20-,22-,24-,25+,26-,28-,29+,30-/m1/s1

InChI Key

PTKAYKCPSSLLRH-ONJSUUFZSA-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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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 terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Pinguisane sesquiterpenoid
Gamma butyrolactone
Acryloyl-group
Enone
Oxolane
Alpha,beta-unsaturated ketone
Carboxylic acid ester
Ketone
Lactone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Primary alcohol
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	4.72	ALOGPS
logP	5.8	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	15.16	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	136.45 m³·mol⁻¹	ChemAxon
Polarizability	54.88 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	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

29414692

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71665315

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Favaloro EJ, Henry BM, Lippi G: COVID-19 and Antiphospholipid Antibodies: Time for a Reality Check? Semin Thromb Hemost. 2021 Jun 15. doi: 10.1055/s-0041-1728832. [PubMed:34130340 ]
Staubach P, Koch AK, Langhorst J, Schreiber S, Rocken C, Helwig U: Expression of the fructose transporter GLUT5 in patients with fructose malabsorption. Z Gastroenterol. 2021 Jun;59(6):531-539. doi: 10.1055/a-1156-4386. Epub 2021 Jun 15. [PubMed:34130330 ]
Rohe AM, Kostev K, Sesterhenn AM: [Impact of the COVID-19 pandemic on consultations and diagnosis in ENT practices in Germany]. Laryngorhinootologie. 2021 Jun 15. doi: 10.1055/a-1510-9686. [PubMed:34130328 ]
Vogelbacher LC, Thimme R: [Unusual cause of a PCT-elevation]. Dtsch Med Wochenschr. 2021 Jun;146(12):818-820. doi: 10.1055/a-1442-5519. Epub 2021 Jun 15. [PubMed:34130324 ]
Schnabel RB, Hausler KG: [Cardiac diagnostics after ischemic stroke or transitory ischemic attack]. Dtsch Med Wochenschr. 2021 Jun;146(12):801-808. doi: 10.1055/a-1221-7095. Epub 2021 Jun 15. [PubMed:34130322 ]
Kongkum, N., et al. (2013). Kongkum, N., et al, J. Nat. Prod. 76, 530 (2013). J. Nat. Prod..

Showing NP-Card for carinatin G (NP0043302)

MOL for NP0043302 (carinatin G)

3D MOL for NP0043302 (carinatin G)

3D SDF for NP0043302 (carinatin G)

3D-SDF for NP0043302 (carinatin G)

PDB for NP0043302 (carinatin G)

3D PDB for NP0043302 (carinatin G)

SMILES for NP0043302 (carinatin G)

INCHI for NP0043302 (carinatin G)

Structure for NP0043302 (carinatin G)

3D Structure for NP0043302 (carinatin G)