NP-MRD: Showing NP-Card for Lucidenic acid O (NP0001812)

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Record Information

Version

1.0

Created at

2020-10-21 16:38:44 UTC

Updated at

2021-07-15 16:45:20 UTC

NP-MRD ID

NP0001812

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lucidenic acid O

Provided By

NPAtlas

Description

4-[(2S,5S,6R,7R,9S,11R,12S,14R,15R)-5,9,12-trihydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]pent-4-enoic acid belongs to the class of organic compounds known as 11-oxosteroids. These are steroid derivatives carrying a C=O group at the 11-position of the steroid skeleton. Lucidenic acid O is found in Ganoderma lucidum. It was first documented in 1999 (PMID: 10530954). Based on a literature review very few articles have been published on 4-[(2S,5S,6R,7R,9S,11R,12S,14R,15R)-5,9,12-trihydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]pent-4-enoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117443D          

 74 77  0  0  0  0            999 V2000
    4.3211   -2.2368    1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453   -1.0722    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8479   -0.6542    0.1985 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4061    0.4703    0.9621 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7025    1.7453    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1358    2.3341    1.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    2.3689   -0.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -0.2329    0.0865 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3030   -0.0969   -1.4634 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9944    0.6436   -1.6541 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3494    2.0152   -1.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762    0.4371   -0.4554 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0750    1.7195    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937   -0.0164   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025   -0.4840    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374   -0.8848    1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4913   -1.5611    2.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -0.4833    1.7358 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9461   -0.6488    0.3236 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5683   -1.9987   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -0.6314    0.5526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5646   -2.1002    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -0.0240    1.8948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5776    1.1926    1.7134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7691    0.9394    0.8527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6976    0.1595    1.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006    0.2825   -0.4559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1515   -0.9938   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8956    1.1975   -1.5539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2971    1.2885   -1.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110    0.1826   -0.5226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3638   -0.2176   -1.8576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8876    0.0787   -1.9543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3921   -0.7426   -2.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775   -2.6370    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2021   -2.8258    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247   -1.5602    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8574   -0.3919   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6293    0.2189    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    0.6627    0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5200    2.6470   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080    0.7867    0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    0.4719   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -1.0801   -1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401    0.4370   -2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469    2.1703   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951    2.0231    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146    2.5151   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024    1.6681    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752   -1.1487    2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927    0.5296    2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831   -1.9288   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657   -2.6460    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -2.5299   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180   -2.4628   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1593   -2.3508    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315   -2.7272    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    0.3397    2.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227   -0.8007    2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839    2.0768    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9761    1.4197    2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711    1.9243    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4681    0.6752    1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1500   -1.6406    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9254   -1.5455   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2373   -0.7018   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8324    0.6969   -2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4928    2.2072   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5661    2.2058   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354    1.2401   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554    0.4380   -2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052   -1.2504   -2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    1.1569   -2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604   -0.2585   -3.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 15 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 19  8  1  0  0  0  0
 31 21  1  0  0  0  0
 19 12  1  0  0  0  0
 33 14  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 42  1  1  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 45  1  6  0  0  0
 11 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  6  0  0  0
 26 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 31 70  1  1  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 73  1  6  0  0  0
 34 74  1  0  0  0  0
M  END

     RDKit          3D

 74 77  0  0  0  0  0  0  0  0999 V2000
    4.3211   -2.2368    1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453   -1.0722    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8479   -0.6542    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4061    0.4703    0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025    1.7453    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1358    2.3341    1.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    2.3689   -0.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -0.2329    0.0865 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3030   -0.0969   -1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9944    0.6436   -1.6541 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3494    2.0152   -1.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762    0.4371   -0.4554 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0750    1.7195    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937   -0.0164   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025   -0.4840    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374   -0.8848    1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4913   -1.5611    2.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -0.4833    1.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461   -0.6488    0.3236 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5683   -1.9987   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -0.6314    0.5526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5646   -2.1002    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -0.0240    1.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    1.1926    1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691    0.9394    0.8527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6976    0.1595    1.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006    0.2825   -0.4559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1515   -0.9938   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8956    1.1975   -1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2971    1.2885   -1.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110    0.1826   -0.5226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3638   -0.2176   -1.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876    0.0787   -1.9543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3921   -0.7426   -2.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775   -2.6370    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2021   -2.8258    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247   -1.5602    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8574   -0.3919   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6293    0.2189    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    0.6627    0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5200    2.6470   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080    0.7867    0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    0.4719   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -1.0801   -1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401    0.4370   -2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469    2.1703   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951    2.0231    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146    2.5151   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024    1.6681    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752   -1.1487    2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927    0.5296    2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831   -1.9288   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657   -2.6460    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -2.5299   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2227   -0.8007    2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839    2.0768    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9761    1.4197    2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4681    0.6752    1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1500   -1.6406    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9254   -1.5455   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2373   -0.7018   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8324    0.6969   -2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4928    2.2072   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5661    2.2058   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354    1.2401   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554    0.4380   -2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052   -1.2504   -2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    1.1569   -2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604   -0.2585   -3.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  6
 15 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 19  8  1  0
 31 21  1  0
 19 12  1  0
 33 14  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  7 41  1  0
  8 42  1  1
  9 43  1  0
  9 44  1  0
 10 45  1  6
 11 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 18 50  1  0
 18 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  6
 26 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  1
 32 71  1  0
 32 72  1  0
 33 73  1  6
 34 74  1  0
M  END


  Mrv1652306242117443D          

 74 77  0  0  0  0            999 V2000
    4.3211   -2.2368    1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453   -1.0722    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8479   -0.6542    0.1985 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4061    0.4703    0.9621 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7025    1.7453    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1358    2.3341    1.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    2.3689   -0.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -0.2329    0.0865 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3030   -0.0969   -1.4634 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9944    0.6436   -1.6541 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3494    2.0152   -1.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762    0.4371   -0.4554 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0750    1.7195    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937   -0.0164   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025   -0.4840    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374   -0.8848    1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4913   -1.5611    2.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -0.4833    1.7358 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9461   -0.6488    0.3236 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5683   -1.9987   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -0.6314    0.5526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5646   -2.1002    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -0.0240    1.8948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5776    1.1926    1.7134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7691    0.9394    0.8527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6976    0.1595    1.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006    0.2825   -0.4559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1515   -0.9938   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8956    1.1975   -1.5539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2971    1.2885   -1.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110    0.1826   -0.5226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3638   -0.2176   -1.8576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8876    0.0787   -1.9543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3921   -0.7426   -2.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775   -2.6370    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2021   -2.8258    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247   -1.5602    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8574   -0.3919   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6293    0.2189    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    0.6627    0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5200    2.6470   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080    0.7867    0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    0.4719   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -1.0801   -1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401    0.4370   -2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469    2.1703   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951    2.0231    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146    2.5151   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024    1.6681    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752   -1.1487    2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927    0.5296    2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831   -1.9288   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657   -2.6460    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -2.5299   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180   -2.4628   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1593   -2.3508    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315   -2.7272    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    0.3397    2.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227   -0.8007    2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839    2.0768    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9761    1.4197    2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711    1.9243    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4681    0.6752    1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1500   -1.6406    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9254   -1.5455   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2373   -0.7018   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8324    0.6969   -2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4928    2.2072   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5661    2.2058   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354    1.2401   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554    0.4380   -2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052   -1.2504   -2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    1.1569   -2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604   -0.2585   -3.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 15 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 19  8  1  0  0  0  0
 31 21  1  0  0  0  0
 19 12  1  0  0  0  0
 33 14  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 42  1  1  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 45  1  6  0  0  0
 11 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  6  0  0  0
 26 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 31 70  1  1  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 73  1  6  0  0  0
 34 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001812

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C(=C([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(O[H])[C@]2(C3=C(C(=O)C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]1([H])C([H])([H])[C@]3([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O7/c1-14(6-7-21(33)34)15-10-20(32)27(5)23-16(29)11-18-24(2,9-8-19(31)25(18,3)13-28)22(23)17(30)12-26(15,27)4/h15-16,18-20,28-29,31-32H,1,6-13H2,2-5H3,(H,33,34)/t15-,16+,18-,19+,20+,24+,25+,26-,27+/m1/s1

> <INCHI_KEY>
GTYYBTOUBKQAKH-OEWBXQMQSA-N

> <FORMULA>
C27H40O7

> <MOLECULAR_WEIGHT>
476.61

> <EXACT_MASS>
476.277403628

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.51512385158419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2S,5S,6R,7R,9S,11R,12S,14R,15R)-5,9,12-trihydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pent-4-enoic acid

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
0.858531347999999

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.058202790618033

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.265830368425598

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7857479073668783

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
126.8859

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S,5S,6R,7R,9S,11R,12S,14R,15R)-5,9,12-trihydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pent-4-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 77  0  0  0  0  0  0  0  0999 V2000
    4.3211   -2.2368    1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453   -1.0722    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8479   -0.6542    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4061    0.4703    0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025    1.7453    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1358    2.3341    1.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    2.3689   -0.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -0.2329    0.0865 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3030   -0.0969   -1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9944    0.6436   -1.6541 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3494    2.0152   -1.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762    0.4371   -0.4554 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0750    1.7195    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937   -0.0164   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025   -0.4840    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374   -0.8848    1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4913   -1.5611    2.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -0.4833    1.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461   -0.6488    0.3236 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5683   -1.9987   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -0.6314    0.5526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5646   -2.1002    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -0.0240    1.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    1.1926    1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691    0.9394    0.8527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6976    0.1595    1.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006    0.2825   -0.4559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1515   -0.9938   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8956    1.1975   -1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2971    1.2885   -1.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110    0.1826   -0.5226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3638   -0.2176   -1.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876    0.0787   -1.9543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3921   -0.7426   -2.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775   -2.6370    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2021   -2.8258    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247   -1.5602    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8574   -0.3919   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6293    0.2189    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    0.6627    0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5200    2.6470   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080    0.7867    0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    0.4719   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -1.0801   -1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401    0.4370   -2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469    2.1703   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951    2.0231    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146    2.5151   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024    1.6681    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752   -1.1487    2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927    0.5296    2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831   -1.9288   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657   -2.6460    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -2.5299   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180   -2.4628   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1593   -2.3508    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315   -2.7272    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    0.3397    2.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227   -0.8007    2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839    2.0768    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9761    1.4197    2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711    1.9243    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4681    0.6752    1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1500   -1.6406    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9254   -1.5455   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2373   -0.7018   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8324    0.6969   -2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4928    2.2072   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5661    2.2058   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354    1.2401   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554    0.4380   -2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052   -1.2504   -2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    1.1569   -2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604   -0.2585   -3.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  6
 15 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 19  8  1  0
 31 21  1  0
 19 12  1  0
 33 14  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  7 41  1  0
  8 42  1  1
  9 43  1  0
  9 44  1  0
 10 45  1  6
 11 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 18 50  1  0
 18 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  6
 26 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  1
 32 71  1  0
 32 72  1  0
 33 73  1  6
 34 74  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       4.321  -2.237   1.096  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.445  -1.072   0.499  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.848  -0.654   0.199  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.406   0.470   0.962  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.702   1.745   0.830  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.136   2.334   1.807  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.632   2.369  -0.407  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.332  -0.233   0.087  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.303  -0.097  -1.463  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.994   0.644  -1.654  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.349   2.015  -1.718  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.176   0.437  -0.455  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.075   1.720   0.375  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.194  -0.016  -0.643  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.803  -0.484   0.437  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.037  -0.885   1.609  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.491  -1.561   2.565  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.422  -0.483   1.736  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.946  -0.649   0.324  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.568  -1.999  -0.168  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.281  -0.631   0.553  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.565  -2.100   0.500  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.706  -0.024   1.895  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.578   1.193   1.713  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.769   0.939   0.853  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.698   0.160   1.556  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.401   0.283  -0.456  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.152  -0.994  -0.576  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.896   1.198  -1.554  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.297   1.289  -1.347  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.911   0.183  -0.523  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.364  -0.218  -1.858  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.888   0.079  -1.954  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.392  -0.743  -2.946  0.00  0.00           O+0
HETATM   35  H   UNK     0       3.377  -2.637   1.358  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.202  -2.826   1.337  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.525  -1.560   0.224  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.857  -0.392  -0.912  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.629   0.219   2.033  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.450   0.663   0.545  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.520   2.647  -0.843  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.508   0.787   0.438  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.183   0.472  -1.767  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.327  -1.080  -1.929  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.540   0.437  -2.635  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.947   2.170  -0.944  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.995   2.023   0.849  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.815   2.515  -0.385  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.202   1.668   1.040  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.975  -1.149   2.404  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.493   0.530   2.126  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.683  -1.929  -0.865  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.166  -2.646   0.656  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.329  -2.530  -0.754  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.018  -2.463  -0.419  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.159  -2.351   1.428  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.632  -2.727   0.637  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.814   0.340   2.469  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.223  -0.801   2.456  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.984   2.077   1.440  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.976   1.420   2.745  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.271   1.924   0.700  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.468   0.675   1.881  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.150  -1.641   0.307  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.925  -1.546  -1.533  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.237  -0.702  -0.714  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.832   0.697  -2.566  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.493   2.207  -1.530  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.566   2.206  -1.112  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.535   1.240  -0.359  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.855   0.438  -2.623  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.605  -1.250  -2.154  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.755   1.157  -2.268  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.460  -0.259  -3.807  0.00  0.00           H+0
CONECT    1    2   35   36                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4   37   38                                             
CONECT    4    3    5   39   40                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5   41                                                       
CONECT    8    2    9   19   42                                             
CONECT    9    8   10   43   44                                             
CONECT   10    9   11   12   45                                             
CONECT   11   10   46                                                       
CONECT   12   10   13   14   19                                             
CONECT   13   12   47   48   49                                             
CONECT   14   12   15   33                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   50   51                                             
CONECT   19   18   20    8   12                                             
CONECT   20   19   52   53   54                                             
CONECT   21   15   22   23   31                                             
CONECT   22   21   55   56   57                                             
CONECT   23   21   24   58   59                                             
CONECT   24   23   25   60   61                                             
CONECT   25   24   26   27   62                                             
CONECT   26   25   63                                                       
CONECT   27   25   28   29   31                                             
CONECT   28   27   64   65   66                                             
CONECT   29   27   30   67   68                                             
CONECT   30   29   69                                                       
CONECT   31   27   32   21   70                                             
CONECT   32   31   33   71   72                                             
CONECT   33   32   34   14   73                                             
CONECT   34   33   74                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   18                                                            
CONECT   51   18                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  154    0
END

RDKit          3D

74 77  0  0  0  0  0  0  0  0999 V2000
    4.3211   -2.2368    1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453   -1.0722    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8479   -0.6542    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4061    0.4703    0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025    1.7453    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1358    2.3341    1.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    2.3689   -0.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -0.2329    0.0865 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3030   -0.0969   -1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9944    0.6436   -1.6541 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3494    2.0152   -1.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762    0.4371   -0.4554 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0750    1.7195    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937   -0.0164   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025   -0.4840    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4913   -1.5611    2.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -0.4833    1.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461   -0.6488    0.3236 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5683   -1.9987   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -0.6314    0.5526 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.7060   -0.0240    1.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    1.1926    1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691    0.9394    0.8527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6976    0.1595    1.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006    0.2825   -0.4559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1515   -0.9938   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8956    1.1975   -1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2971    1.2885   -1.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110    0.1826   -0.5226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3638   -0.2176   -1.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876    0.0787   -1.9543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3921   -0.7426   -2.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775   -2.6370    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2021   -2.8258    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247   -1.5602    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8574   -0.3919   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6293    0.2189    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    0.6627    0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5200    2.6470   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080    0.7867    0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    0.4719   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -1.0801   -1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401    0.4370   -2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469    2.1703   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951    2.0231    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146    2.5151   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024    1.6681    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752   -1.1487    2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927    0.5296    2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831   -1.9288   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657   -2.6460    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -2.5299   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180   -2.4628   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1593   -2.3508    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315   -2.7272    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    0.3397    2.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227   -0.8007    2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839    2.0768    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9761    1.4197    2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711    1.9243    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4681    0.6752    1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1500   -1.6406    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9254   -1.5455   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2373   -0.7018   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8324    0.6969   -2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4928    2.2072   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5661    2.2058   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354    1.2401   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554    0.4380   -2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052   -1.2504   -2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    1.1569   -2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604   -0.2585   -3.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  6
 15 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 19  8  1  0
 31 21  1  0
 19 12  1  0
 33 14  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  7 41  1  0
  8 42  1  1
  9 43  1  0
  9 44  1  0
 10 45  1  6
 11 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 18 50  1  0
 18 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  6
 26 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  1
 32 71  1  0
 32 72  1  0
 33 73  1  6
 34 74  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4-[(2S,5S,6R,7R,9S,11R,12S,14R,15R)-5,9,12-Trihydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]pent-4-enoate	Generator
Lucidenate O	Generator

Chemical Formula

C₂₇H₄₀O₇

Average Mass

476.6100 Da

Monoisotopic Mass

476.27740 Da

IUPAC Name

4-[(2S,5S,6R,7R,9S,11R,12S,14R,15R)-5,9,12-trihydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pent-4-enoic acid

Traditional Name

4-[(2S,5S,6R,7R,9S,11R,12S,14R,15R)-5,9,12-trihydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pent-4-enoic acid

CAS Registry Number

Not Available

SMILES

C[C@]12CC(=O)C3=C([C@@H](O)C[C@H]4[C@](C)(CO)[C@@H](O)CC[C@]34C)[C@]1(C)[C@@H](O)C[C@@H]2C(=C)CCC(O)=O

InChI Identifier

InChI=1S/C27H40O7/c1-14(6-7-21(33)34)15-10-20(32)27(5)23-16(29)11-18-24(2,9-8-19(31)25(18,3)13-28)22(23)17(30)12-26(15,27)4/h15-16,18-20,28-29,31-32H,1,6-13H2,2-5H3,(H,33,34)/t15-,16+,18-,19+,20+,24+,25+,26-,27+/m1/s1

InChI Key

GTYYBTOUBKQAKH-OEWBXQMQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Ganoderma lucidum	NPAtlas	10530954

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 11-oxosteroids. These are steroid derivatives carrying a C=O group at the 11-position of the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

11-oxosteroids

Alternative Parents

Substituents

3-hydroxysteroid
6-hydroxysteroid
15-hydroxysteroid
14-alpha-methylsteroid
Hydroxysteroid
11-oxosteroid
3-beta-hydroxysteroid
7-hydroxysteroid
7-alpha-hydroxysteroid
Hydroxy fatty acid
Cyclohexenone
Short-chain hydroxy acid
Fatty acid
Fatty acyl
Unsaturated fatty acid
Cyclic alcohol
Secondary alcohol
Ketone
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Primary alcohol
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.59	ALOGPS
logP	0.86	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.27	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	126.89 m³·mol⁻¹	ChemAxon
Polarizability	51.52 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA009355

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8023559

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9847846

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mizushina Y, Takahashi N, Hanashima L, Koshino H, Esumi Y, Uzawa J, Sugawara F, Sakaguchi K: Lucidenic acid O and lactone, new terpene inhibitors of eukaryotic DNA polymerases from a basidiomycete, Ganoderma lucidum. Bioorg Med Chem. 1999 Sep;7(9):2047-52. doi: 10.1016/s0968-0896(99)00121-2. [PubMed:10530954 ]

Showing NP-Card for Lucidenic acid O (NP0001812)

MOL for NP0001812 (Lucidenic acid O)

3D MOL for NP0001812 (Lucidenic acid O)

3D SDF for NP0001812 (Lucidenic acid O)

3D-SDF for NP0001812 (Lucidenic acid O)

PDB for NP0001812 (Lucidenic acid O)

3D PDB for NP0001812 (Lucidenic acid O)

SMILES for NP0001812 (Lucidenic acid O)

INCHI for NP0001812 (Lucidenic acid O)

Structure for NP0001812 (Lucidenic acid O)

3D Structure for NP0001812 (Lucidenic acid O)