NP-MRD: Showing NP-Card for methyl Lucidenate Ha (NP0010525)

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Record Information

Version

1.0

Created at

2021-01-05 20:00:55 UTC

Updated at

2021-07-15 17:06:20 UTC

NP-MRD ID

NP0010525

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl Lucidenate Ha

Provided By

NPAtlas

Description

Methyl (4R)-4-[(2S,5S,6S,9S,11R,14R,15R)-5,9-dihydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]pentanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. methyl Lucidenate Ha is found in Ganoderma sinense. It was first documented in 2012 (PMID: 22161763). Based on a literature review very few articles have been published on methyl (4R)-4-[(2S,5S,6S,9S,11R,14R,15R)-5,9-dihydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]pentanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121333D          

 77 80  0  0  0  0            999 V2000
    8.0890    2.1814   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3297    1.6821   -0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7928    0.3935   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9683   -0.3219   -1.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0081   -0.0826    1.0082 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5148    0.0921    0.8266 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9721   -0.6454   -0.3624 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2480   -2.1099   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241   -0.2752   -0.8021 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2456   -1.1049   -2.0088 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8482   -1.5427   -1.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225   -2.5884   -2.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148   -0.4902   -0.8781 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1473    0.7487   -1.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669   -0.7281   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566    0.1080    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736    0.7893    1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785    1.2756    2.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762    0.9347    0.8487 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4697   -0.3333    0.1207 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3830   -1.5201    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243    0.4211    1.2194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6080    0.1099    2.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160    1.9098    1.0925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2159    2.3852    1.0602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2043    1.4639    0.4469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9025    0.8210    1.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    0.3686   -0.4155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8818    0.9127   -1.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7380   -0.5193   -0.8131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6558    0.2893   -1.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867   -0.3990    0.5595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2202   -1.7248    0.0990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8985   -1.7862   -0.6003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4195   -3.0891   -0.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6737    1.9353   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1016    3.2984   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1572    1.8453   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2618    0.4631    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2297   -1.1612    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -0.2479    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398    1.1816    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462   -0.3312   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6005   -2.3212    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3691   -2.7629   -0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0966   -2.4863   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    0.7939   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229   -0.5147   -2.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332   -1.9456   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707    0.4115   -2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446    1.0525   -2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236    1.5316   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    1.8257    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958    1.1774    1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756   -1.3763    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -2.4267    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -1.7054    1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096    1.0163    3.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893   -0.5746    2.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5533   -0.4502    2.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924    2.3301    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260    2.3924    1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5428    2.7378    2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    3.3362    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9201    1.9951   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8683    1.0319    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007    0.8163   -2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8064    2.0340   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429    0.4823   -1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4407   -1.2955   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2209   -0.8990    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9843   -0.1324   -2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4420   -0.6262    1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451   -2.3984    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9781   -2.2270   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373   -1.7230   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061   -3.7085   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 16 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 20  9  1  0  0  0  0
 32 22  1  0  0  0  0
 20 13  1  0  0  0  0
 34 15  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  6  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  6  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  6  0  0  0
 27 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  1  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 34 76  1  6  0  0  0
 35 77  1  0  0  0  0
M  END

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
    8.0890    2.1814   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3297    1.6821   -0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7928    0.3935   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9683   -0.3219   -1.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0081   -0.0826    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148    0.0921    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721   -0.6454   -0.3624 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2480   -2.1099   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241   -0.2752   -0.8021 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2456   -1.1049   -2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -1.5427   -1.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225   -2.5884   -2.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148   -0.4902   -0.8781 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1473    0.7487   -1.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669   -0.7281   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566    0.1080    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736    0.7893    1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785    1.2756    2.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762    0.9347    0.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697   -0.3333    0.1207 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3830   -1.5201    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243    0.4211    1.2194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6080    0.1099    2.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160    1.9098    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2159    2.3852    1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2043    1.4639    0.4469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9025    0.8210    1.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    0.3686   -0.4155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8818    0.9127   -1.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7380   -0.5193   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6558    0.2893   -1.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867   -0.3990    0.5595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2202   -1.7248    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985   -1.7862   -0.6003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4195   -3.0891   -0.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6737    1.9353   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1016    3.2984   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1572    1.8453   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2618    0.4631    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2297   -1.1612    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -0.2479    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398    1.1816    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462   -0.3312   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6005   -2.3212    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3691   -2.7629   -0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0966   -2.4863   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    0.7939   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229   -0.5147   -2.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332   -1.9456   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707    0.4115   -2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446    1.0525   -2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236    1.5316   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    1.8257    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958    1.1774    1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756   -1.3763    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -2.4267    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -1.7054    1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096    1.0163    3.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893   -0.5746    2.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5533   -0.4502    2.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924    2.3301    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260    2.3924    1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5428    2.7378    2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    3.3362    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9201    1.9951   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8683    1.0319    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007    0.8163   -2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8064    2.0340   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429    0.4823   -1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4407   -1.2955   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2209   -0.8990    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9843   -0.1324   -2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4420   -0.6262    1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451   -2.3984    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9781   -2.2270   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373   -1.7230   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061   -3.7085   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  1
 16 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 28 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 20  9  1  0
 32 22  1  0
 20 13  1  0
 34 15  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  6
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  6
 10 48  1  0
 10 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  6
 27 66  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  1
 33 74  1  0
 33 75  1  0
 34 76  1  6
 35 77  1  0
M  END


  Mrv1652307012121333D          

 77 80  0  0  0  0            999 V2000
    8.0890    2.1814   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3297    1.6821   -0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7928    0.3935   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9683   -0.3219   -1.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0081   -0.0826    1.0082 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5148    0.0921    0.8266 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9721   -0.6454   -0.3624 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2480   -2.1099   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241   -0.2752   -0.8021 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2456   -1.1049   -2.0088 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8482   -1.5427   -1.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225   -2.5884   -2.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148   -0.4902   -0.8781 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1473    0.7487   -1.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669   -0.7281   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566    0.1080    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736    0.7893    1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785    1.2756    2.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762    0.9347    0.8487 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4697   -0.3333    0.1207 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3830   -1.5201    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243    0.4211    1.2194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6080    0.1099    2.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160    1.9098    1.0925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2159    2.3852    1.0602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2043    1.4639    0.4469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9025    0.8210    1.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    0.3686   -0.4155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8818    0.9127   -1.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7380   -0.5193   -0.8131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6558    0.2893   -1.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867   -0.3990    0.5595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2202   -1.7248    0.0990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8985   -1.7862   -0.6003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4195   -3.0891   -0.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6737    1.9353   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1016    3.2984   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1572    1.8453   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2618    0.4631    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2297   -1.1612    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -0.2479    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398    1.1816    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462   -0.3312   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6005   -2.3212    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3691   -2.7629   -0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0966   -2.4863   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    0.7939   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229   -0.5147   -2.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332   -1.9456   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707    0.4115   -2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446    1.0525   -2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236    1.5316   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    1.8257    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958    1.1774    1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756   -1.3763    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -2.4267    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -1.7054    1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096    1.0163    3.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893   -0.5746    2.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5533   -0.4502    2.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924    2.3301    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260    2.3924    1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5428    2.7378    2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    3.3362    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9201    1.9951   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8683    1.0319    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007    0.8163   -2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8064    2.0340   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429    0.4823   -1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4407   -1.2955   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2209   -0.8990    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9843   -0.1324   -2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4420   -0.6262    1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451   -2.3984    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9781   -2.2270   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373   -1.7230   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061   -3.7085   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 16 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 20  9  1  0  0  0  0
 32 22  1  0  0  0  0
 20 13  1  0  0  0  0
 34 15  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  6  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  6  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  6  0  0  0
 27 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  1  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 34 76  1  6  0  0  0
 35 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010525

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O7/c1-15(7-8-22(34)35-6)16-11-21(33)28(5)24-17(30)12-19-25(2,10-9-20(32)26(19,3)14-29)23(24)18(31)13-27(16,28)4/h15-17,19-20,29-30,32H,7-14H2,1-6H3/t15-,16-,17+,19+,20+,25+,26-,27-,28+/m1/s1

> <INCHI_KEY>
BLYISEBTSCBMSM-FJHPKMJMSA-N

> <FORMULA>
C28H42O7

> <MOLECULAR_WEIGHT>
490.637

> <EXACT_MASS>
490.293053692

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.94616551647893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (4R)-4-[(2S,5S,6S,7S,9S,11R,14R,15R)-5,9-dihydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoate

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
1.9155989206666664

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.730780435962856

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.198408665176174

> <JCHEM_PKA_STRONGEST_BASIC>
-2.785747908786676

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
131.0552

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (4R)-4-[(2S,5S,6S,7S,9S,11R,14R,15R)-5,9-dihydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
    8.0890    2.1814   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3297    1.6821   -0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7928    0.3935   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9683   -0.3219   -1.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0081   -0.0826    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148    0.0921    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721   -0.6454   -0.3624 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2480   -2.1099   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241   -0.2752   -0.8021 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2456   -1.1049   -2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -1.5427   -1.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225   -2.5884   -2.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148   -0.4902   -0.8781 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1473    0.7487   -1.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669   -0.7281   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566    0.1080    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736    0.7893    1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785    1.2756    2.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762    0.9347    0.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697   -0.3333    0.1207 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3830   -1.5201    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243    0.4211    1.2194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6080    0.1099    2.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160    1.9098    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2159    2.3852    1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2043    1.4639    0.4469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9025    0.8210    1.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    0.3686   -0.4155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8818    0.9127   -1.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7380   -0.5193   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6558    0.2893   -1.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867   -0.3990    0.5595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2202   -1.7248    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985   -1.7862   -0.6003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4195   -3.0891   -0.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6737    1.9353   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1016    3.2984   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1572    1.8453   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2618    0.4631    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2297   -1.1612    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -0.2479    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398    1.1816    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462   -0.3312   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6005   -2.3212    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3691   -2.7629   -0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0966   -2.4863   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    0.7939   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229   -0.5147   -2.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332   -1.9456   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707    0.4115   -2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446    1.0525   -2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236    1.5316   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    1.8257    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958    1.1774    1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756   -1.3763    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -2.4267    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -1.7054    1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096    1.0163    3.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893   -0.5746    2.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5533   -0.4502    2.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924    2.3301    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260    2.3924    1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5428    2.7378    2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    3.3362    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9201    1.9951   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8683    1.0319    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007    0.8163   -2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8064    2.0340   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429    0.4823   -1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4407   -1.2955   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2209   -0.8990    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9843   -0.1324   -2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4420   -0.6262    1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451   -2.3984    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9781   -2.2270   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373   -1.7230   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061   -3.7085   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  1
 16 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 28 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 20  9  1  0
 32 22  1  0
 20 13  1  0
 34 15  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  6
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  6
 10 48  1  0
 10 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  6
 27 66  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  1
 33 74  1  0
 33 75  1  0
 34 76  1  6
 35 77  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       8.089   2.181  -1.100  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.330   1.682  -0.034  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.793   0.394  -0.131  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.968  -0.322  -1.135  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.008  -0.083   1.008  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.515   0.092   0.827  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.972  -0.645  -0.362  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.248  -2.110  -0.189  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.624  -0.275  -0.802  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.246  -1.105  -2.009  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.848  -1.543  -1.721  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.423  -2.588  -2.182  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.315  -0.490  -0.878  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.147   0.749  -1.747  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.967  -0.728  -0.229  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.257   0.108   0.756  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.174   0.789   1.459  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.379   1.276   2.625  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.176   0.935   0.849  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.470  -0.333   0.121  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.383  -1.520   1.010  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.624   0.421   1.219  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.608   0.110   2.727  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.816   1.910   1.093  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.216   2.385   1.060  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.204   1.464   0.447  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.902   0.821   1.468  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.550   0.369  -0.416  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.882   0.913  -1.607  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.738  -0.519  -0.813  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.656   0.289  -1.529  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.687  -0.399   0.560  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.220  -1.725   0.099  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.899  -1.786  -0.600  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.420  -3.089  -0.396  0.00  0.00           O+0
HETATM   36  H   UNK     0       7.674   1.935  -2.094  0.00  0.00           H+0
HETATM   37  H   UNK     0       8.102   3.298  -0.989  0.00  0.00           H+0
HETATM   38  H   UNK     0       9.157   1.845  -1.010  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.262   0.463   1.962  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.230  -1.161   1.254  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.065  -0.248   1.782  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.340   1.182   0.788  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.646  -0.331  -1.225  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.601  -2.321   0.860  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.369  -2.763  -0.336  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.097  -2.486  -0.833  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.693   0.794  -1.173  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.223  -0.515  -2.946  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.933  -1.946  -2.184  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.571   0.412  -2.559  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.045   1.052  -2.280  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.324   1.532  -1.144  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.150   1.826   0.196  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.896   1.177   1.652  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.476  -1.376   1.664  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.114  -2.427   0.391  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.204  -1.705   1.691  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.610   1.016   3.333  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.789  -0.575   2.995  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.553  -0.450   2.975  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.192   2.330   0.247  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.326   2.392   1.994  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.543   2.738   2.081  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.231   3.336   0.446  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.920   1.995  -0.246  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.868   1.032   1.455  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.601   0.816  -2.478  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.806   2.034  -1.487  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.943   0.482  -1.928  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.441  -1.296  -1.541  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.221  -0.899   0.102  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.984  -0.132  -2.343  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.442  -0.626   1.387  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.145  -2.398   1.009  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.978  -2.227  -0.529  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.037  -1.723  -1.721  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.106  -3.708  -0.103  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   39   40                                             
CONECT    6    5    7   41   42                                             
CONECT    7    6    8    9   43                                             
CONECT    8    7   44   45   46                                             
CONECT    9    7   10   20   47                                             
CONECT   10    9   11   48   49                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   20                                             
CONECT   14   13   50   51   52                                             
CONECT   15   13   16   34                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   53   54                                             
CONECT   20   19   21    9   13                                             
CONECT   21   20   55   56   57                                             
CONECT   22   16   23   24   32                                             
CONECT   23   22   58   59   60                                             
CONECT   24   22   25   61   62                                             
CONECT   25   24   26   63   64                                             
CONECT   26   25   27   28   65                                             
CONECT   27   26   66                                                       
CONECT   28   26   29   30   32                                             
CONECT   29   28   67   68   69                                             
CONECT   30   28   31   70   71                                             
CONECT   31   30   72                                                       
CONECT   32   28   33   22   73                                             
CONECT   33   32   34   74   75                                             
CONECT   34   33   35   15   76                                             
CONECT   35   34   77                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   21                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  160    0
END

RDKit          3D

77 80  0  0  0  0  0  0  0  0999 V2000
    8.0890    2.1814   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3297    1.6821   -0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7928    0.3935   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9683   -0.3219   -1.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0081   -0.0826    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148    0.0921    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721   -0.6454   -0.3624 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2480   -2.1099   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241   -0.2752   -0.8021 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2456   -1.1049   -2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -1.5427   -1.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225   -2.5884   -2.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148   -0.4902   -0.8781 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1473    0.7487   -1.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669   -0.7281   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566    0.1080    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736    0.7893    1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785    1.2756    2.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762    0.9347    0.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697   -0.3333    0.1207 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3830   -1.5201    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243    0.4211    1.2194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6080    0.1099    2.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160    1.9098    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2159    2.3852    1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2043    1.4639    0.4469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9025    0.8210    1.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    0.3686   -0.4155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8818    0.9127   -1.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7380   -0.5193   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6558    0.2893   -1.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867   -0.3990    0.5595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2202   -1.7248    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985   -1.7862   -0.6003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4195   -3.0891   -0.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6737    1.9353   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1016    3.2984   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1572    1.8453   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2618    0.4631    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2297   -1.1612    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -0.2479    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398    1.1816    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462   -0.3312   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6005   -2.3212    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3691   -2.7629   -0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0966   -2.4863   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    0.7939   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229   -0.5147   -2.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332   -1.9456   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707    0.4115   -2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446    1.0525   -2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236    1.5316   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    1.8257    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958    1.1774    1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756   -1.3763    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -2.4267    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -1.7054    1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096    1.0163    3.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893   -0.5746    2.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5533   -0.4502    2.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924    2.3301    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260    2.3924    1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5428    2.7378    2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    3.3362    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9201    1.9951   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8683    1.0319    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007    0.8163   -2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8064    2.0340   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429    0.4823   -1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4407   -1.2955   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2209   -0.8990    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9843   -0.1324   -2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4420   -0.6262    1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451   -2.3984    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9781   -2.2270   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373   -1.7230   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061   -3.7085   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
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 11 13  1  0
 13 14  1  6
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 15 16  2  0
 16 17  1  0
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 19 20  1  0
 20 21  1  1
 16 22  1  0
 22 23  1  1
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 33 34  1  0
 34 35  1  0
 20  9  1  0
 32 22  1  0
 20 13  1  0
 34 15  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  6
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  6
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 33 75  1  0
 34 76  1  6
 35 77  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (4R)-4-[(2S,5S,6S,9S,11R,14R,15R)-5,9-dihydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-12,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]pentanoic acid	Generator
Methyl lucidenic acid ha	Generator

Chemical Formula

C₂₈H₄₂O₇

Average Mass

490.6370 Da

Monoisotopic Mass

490.29305 Da

IUPAC Name

methyl (4R)-4-[(2S,5S,6S,7S,9S,11R,14R,15R)-5,9-dihydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoate

Traditional Name

methyl (4R)-4-[(2S,5S,6S,7S,9S,11R,14R,15R)-5,9-dihydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoate

CAS Registry Number

Not Available

SMILES

COC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(CO)C1C[C@@H]3O

InChI Identifier

InChI=1S/C28H42O7/c1-15(7-8-22(34)35-6)16-11-21(33)28(5)24-17(30)12-19-25(2,10-9-20(32)26(19,3)14-29)23(24)18(31)13-27(16,28)4/h15-17,19-20,29-30,32H,7-14H2,1-6H3/t15-,16-,17+,19?,20+,25+,26-,27-,28+/m1/s1

InChI Key

BLYISEBTSCBMSM-FJHPKMJMSA-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 sinense	NPAtlas	22161763

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Trihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
14-alpha-methylsteroid
7-hydroxysteroid
7-alpha-hydroxysteroid
3-beta-hydroxysteroid
Oxosteroid
15-oxosteroid
11-oxosteroid
Hydroxysteroid
6-hydroxysteroid
3-hydroxysteroid
Steroid
Cyclohexenone
Fatty acid methyl ester
Fatty acid ester
Fatty acyl
Methyl ester
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	2.72	ALOGPS
logP	1.92	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	14.2	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	131.06 m³·mol⁻¹	ChemAxon
Polarizability	53.95 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	Yes	ChemAxon

External Links

NPAtlas ID

NPA012893

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441236

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586676

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu JQ, Wang CF, Li Y, Luo HR, Qiu MH: Isolation and bioactivity evaluation of terpenoids from the medicinal fungus Ganoderma sinense. Planta Med. 2012 Mar;78(4):368-76. doi: 10.1055/s-0031-1280441. Epub 2011 Dec 12. [PubMed:22161763 ]

Showing NP-Card for methyl Lucidenate Ha (NP0010525)

MOL for NP0010525 (methyl Lucidenate Ha)

3D MOL for NP0010525 (methyl Lucidenate Ha)

3D SDF for NP0010525 (methyl Lucidenate Ha)

3D-SDF for NP0010525 (methyl Lucidenate Ha)

PDB for NP0010525 (methyl Lucidenate Ha)

3D PDB for NP0010525 (methyl Lucidenate Ha)

SMILES for NP0010525 (methyl Lucidenate Ha)

INCHI for NP0010525 (methyl Lucidenate Ha)

Structure for NP0010525 (methyl Lucidenate Ha)

3D Structure for NP0010525 (methyl Lucidenate Ha)