NP-MRD: Showing NP-Card for Lucialdehyde B (NP0004194)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2020-12-09 01:41:00 UTC

Updated at

2021-07-15 16:48:30 UTC

NP-MRD ID

NP0004194

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lucialdehyde B

Provided By

NPAtlas

Description

Lucialdehyde B is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Lucialdehyde B is found in Ganoderma lucidum. It was first documented in 2002 (PMID: 12045343). Based on a literature review very few articles have been published on lucialdehyde B (PMID: 16378363).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117503D          

 77 80  0  0  0  0            999 V2000
    7.3318    0.1044   -1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5067    0.8224   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8411    1.2564   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0148    1.8618    0.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4580    1.0478    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800    0.5843   -0.1679 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5883   -0.3466    0.8626 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2738   -1.0108    0.7322 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1024   -1.8744    1.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464   -0.2299    0.3028 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2584    0.3384   -1.0815 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8232    0.3093   -1.6832 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0204    0.2840   -0.3958 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2004    1.6466    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -0.0386   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527   -0.5642    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362   -1.3429    1.4410 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1204   -0.9802    1.6441 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7882   -0.8163    0.3191 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6260   -2.0661   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5213   -0.3739    0.5838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2232   -1.7102    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8157    0.2520    1.9179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2633    0.6364    2.0785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7080    1.4435    0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3035    2.4886    1.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4121    0.9498   -0.4293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5956    2.1561   -1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3829   -0.0874   -0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780    0.5690   -0.4914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5212    0.1416   -1.8713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0283    0.2153   -1.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333    0.4853   -2.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9072   -0.8981   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152   -0.1107   -2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7247    0.6471   -2.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6746    1.0663   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6251    1.5688    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0821    0.1675   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4677    1.5300   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3827   -1.1518    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616    0.1781    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528   -1.8113   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525   -2.1826    2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550   -1.2826    2.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -2.8217    1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736    0.6912    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961   -0.2956   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506    1.3773   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    1.2213   -2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776   -0.5614   -2.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119    1.6539    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686    2.1978    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619    2.2743   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -2.4487    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -1.2728    2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.8267    2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197   -0.1010    2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193   -2.0380   -1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449   -2.1984   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100   -2.9848    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992   -2.5420    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473   -1.9674   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218   -1.8049    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105    1.1688    2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120   -0.4541    2.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9347   -0.2332    2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3219    1.2130    3.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6991    2.8286   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8115    1.8316   -2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4581    2.7419   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7052   -0.7878   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3338    0.4557   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0603   -0.5940   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3993    1.5249   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9759    0.7827   -2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100   -0.9022   -2.1017 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
  2  5  2  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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  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  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 16 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  2  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
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 19 10  1  0  0  0  0
 30 21  1  0  0  0  0
 19 13  1  0  0  0  0
 32 15  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8 43  1  6  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 47  1  1  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  1  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
M  END

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
    7.3318    0.1044   -1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5067    0.8224   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8411    1.2564   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0148    1.8618    0.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4580    1.0478    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800    0.5843   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883   -0.3466    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2738   -1.0108    0.7322 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1024   -1.8744    1.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464   -0.2299    0.3028 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2584    0.3384   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232    0.3093   -1.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    0.2840   -0.3958 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2004    1.6466    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -0.0386   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527   -0.5642    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362   -1.3429    1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204   -0.9802    1.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882   -0.8163    0.3191 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6260   -2.0661   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5213   -0.3739    0.5838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2232   -1.7102    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8157    0.2520    1.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2633    0.6364    2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7080    1.4435    0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3035    2.4886    1.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4121    0.9498   -0.4293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5956    2.1561   -1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3829   -0.0874   -0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780    0.5690   -0.4914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5212    0.1416   -1.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283    0.2153   -1.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333    0.4853   -2.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9072   -0.8981   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152   -0.1107   -2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7247    0.6471   -2.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6746    1.0663   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6251    1.5688    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0821    0.1675   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4677    1.5300   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3827   -1.1518    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616    0.1781    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528   -1.8113   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525   -2.1826    2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550   -1.2826    2.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -2.8217    1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736    0.6912    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961   -0.2956   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506    1.3773   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    1.2213   -2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776   -0.5614   -2.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119    1.6539    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686    2.1978    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619    2.2743   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -2.4487    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -1.2728    2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.8267    2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197   -0.1010    2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193   -2.0380   -1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449   -2.1984   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100   -2.9848    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992   -2.5420    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473   -1.9674   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218   -1.8049    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105    1.1688    2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120   -0.4541    2.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9347   -0.2332    2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3219    1.2130    3.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6991    2.8286   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8115    1.8316   -2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4581    2.7419   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7052   -0.7878   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3338    0.4557   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0603   -0.5940   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3993    1.5249   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9759    0.7827   -2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100   -0.9022   -2.1017 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
  2  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 16 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  6
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 19 10  1  0
 30 21  1  0
 19 13  1  0
 32 15  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  6
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  1
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  1
 31 76  1  0
 31 77  1  0
M  END


  Mrv1652307012117503D          

 77 80  0  0  0  0            999 V2000
    7.3318    0.1044   -1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5067    0.8224   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8411    1.2564   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0148    1.8618    0.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4580    1.0478    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800    0.5843   -0.1679 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5883   -0.3466    0.8626 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2738   -1.0108    0.7322 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1024   -1.8744    1.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464   -0.2299    0.3028 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2584    0.3384   -1.0815 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8232    0.3093   -1.6832 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0204    0.2840   -0.3958 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2004    1.6466    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -0.0386   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527   -0.5642    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362   -1.3429    1.4410 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1204   -0.9802    1.6441 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7882   -0.8163    0.3191 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6260   -2.0661   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5213   -0.3739    0.5838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2232   -1.7102    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8157    0.2520    1.9179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2633    0.6364    2.0785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7080    1.4435    0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3035    2.4886    1.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4121    0.9498   -0.4293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5956    2.1561   -1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3829   -0.0874   -0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780    0.5690   -0.4914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5212    0.1416   -1.8713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0283    0.2153   -1.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333    0.4853   -2.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9072   -0.8981   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152   -0.1107   -2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7247    0.6471   -2.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6746    1.0663   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6251    1.5688    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0821    0.1675   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4677    1.5300   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3827   -1.1518    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616    0.1781    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528   -1.8113   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525   -2.1826    2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550   -1.2826    2.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -2.8217    1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736    0.6912    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961   -0.2956   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506    1.3773   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    1.2213   -2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776   -0.5614   -2.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119    1.6539    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686    2.1978    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619    2.2743   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -2.4487    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -1.2728    2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.8267    2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197   -0.1010    2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193   -2.0380   -1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449   -2.1984   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100   -2.9848    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992   -2.5420    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473   -1.9674   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218   -1.8049    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105    1.1688    2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120   -0.4541    2.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9347   -0.2332    2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3219    1.2130    3.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6991    2.8286   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8115    1.8316   -2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4581    2.7419   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7052   -0.7878   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3338    0.4557   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0603   -0.5940   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3993    1.5249   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9759    0.7827   -2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100   -0.9022   -2.1017 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
  2  5  2  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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  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  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 16 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  2  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
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 19 10  1  0  0  0  0
 30 21  1  0  0  0  0
 19 13  1  0  0  0  0
 32 15  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8 43  1  6  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 47  1  1  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  1  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004194

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,18,20-21,24H,8,10-17H2,1-7H3/b19-9+/t20-,21-,24+,28-,29-,30+/m1/s1

> <INCHI_KEY>
KZOBOICRKKYGAQ-GOUGDUPLSA-N

> <FORMULA>
C30H44O3

> <MOLECULAR_WEIGHT>
452.679

> <EXACT_MASS>
452.329045277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.95058126893748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6R)-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]hept-2-enal

> <ALOGPS_LOGP>
6.13

> <JCHEM_LOGP>
6.635993212

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.2183657785452

> <JCHEM_PKA_STRONGEST_BASIC>
-4.107103923549536

> <JCHEM_POLAR_SURFACE_AREA>
51.21

> <JCHEM_REFRACTIVITY>
135.20739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6R)-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]hept-2-enal

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
    7.3318    0.1044   -1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5067    0.8224   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8411    1.2564   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0148    1.8618    0.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4580    1.0478    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800    0.5843   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883   -0.3466    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2738   -1.0108    0.7322 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1024   -1.8744    1.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464   -0.2299    0.3028 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2584    0.3384   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232    0.3093   -1.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    0.2840   -0.3958 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2004    1.6466    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -0.0386   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527   -0.5642    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362   -1.3429    1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204   -0.9802    1.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882   -0.8163    0.3191 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6260   -2.0661   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5213   -0.3739    0.5838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2232   -1.7102    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8157    0.2520    1.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2633    0.6364    2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7080    1.4435    0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3035    2.4886    1.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4121    0.9498   -0.4293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5956    2.1561   -1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3829   -0.0874   -0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780    0.5690   -0.4914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5212    0.1416   -1.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283    0.2153   -1.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333    0.4853   -2.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9072   -0.8981   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152   -0.1107   -2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7247    0.6471   -2.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6746    1.0663   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6251    1.5688    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0821    0.1675   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4677    1.5300   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3827   -1.1518    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616    0.1781    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528   -1.8113   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525   -2.1826    2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550   -1.2826    2.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -2.8217    1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736    0.6912    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961   -0.2956   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506    1.3773   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    1.2213   -2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776   -0.5614   -2.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119    1.6539    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686    2.1978    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619    2.2743   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -2.4487    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -1.2728    2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.8267    2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197   -0.1010    2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193   -2.0380   -1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449   -2.1984   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100   -2.9848    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992   -2.5420    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473   -1.9674   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218   -1.8049    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105    1.1688    2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120   -0.4541    2.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9347   -0.2332    2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3219    1.2130    3.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6991    2.8286   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8115    1.8316   -2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4581    2.7419   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7052   -0.7878   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3338    0.4557   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0603   -0.5940   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3993    1.5249   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9759    0.7827   -2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100   -0.9022   -2.1017 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
  2  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 16 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  6
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 19 10  1  0
 30 21  1  0
 19 13  1  0
 32 15  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  6
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  1
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  1
 31 76  1  0
 31 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       7.332   0.104  -1.825  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.507   0.822  -0.534  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.841   1.256  -0.166  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.015   1.862   0.914  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.458   1.048   0.242  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.080   0.584  -0.168  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.588  -0.347   0.863  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.274  -1.011   0.732  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.102  -1.874   1.960  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.146  -0.230   0.303  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.258   0.338  -1.081  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.823   0.309  -1.683  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.020   0.284  -0.396  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.200   1.647   0.232  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.389  -0.039  -0.581  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.053  -0.564   0.447  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.336  -1.343   1.441  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.120  -0.980   1.644  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.788  -0.816   0.319  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.626  -2.066  -0.480  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.521  -0.374   0.584  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.223  -1.710   0.543  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.816   0.252   1.918  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.263   0.636   2.079  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.708   1.444   0.936  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.303   2.489   1.155  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.412   0.950  -0.429  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.596   2.156  -1.362  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.383  -0.087  -0.872  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.978   0.569  -0.491  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.521   0.142  -1.871  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.028   0.215  -1.852  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.433   0.485  -2.909  0.00  0.00           O+0
HETATM   34  H   UNK     0       6.907  -0.898  -1.557  0.00  0.00           H+0
HETATM   35  H   UNK     0       8.315  -0.111  -2.288  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.725   0.647  -2.552  0.00  0.00           H+0
HETATM   37  H   UNK     0       9.675   1.066  -0.803  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.625   1.569   1.165  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.082   0.168  -1.162  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.468   1.530  -0.081  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.383  -1.152   1.101  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.562   0.178   1.891  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.453  -1.811  -0.095  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.152  -2.183   2.260  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.755  -1.283   2.825  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.599  -2.822   1.779  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.074   0.691   0.977  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.896  -0.296  -1.746  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.551   1.377  -1.166  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.651   1.221  -2.289  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.678  -0.561  -2.318  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.312   1.654   1.312  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.769   2.198   0.032  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.962   2.274  -0.281  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.363  -2.449   1.234  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.784  -1.273   2.472  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.523  -1.827   2.236  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.220  -0.101   2.314  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.319  -2.038  -1.099  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.445  -2.198  -1.234  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.510  -2.985   0.148  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.499  -2.542   0.792  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.647  -1.967  -0.425  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.022  -1.805   1.308  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.211   1.169   2.014  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.612  -0.454   2.776  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.935  -0.233   2.230  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.322   1.213   3.046  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.699   2.829  -1.303  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.811   1.832  -2.396  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.458   2.742  -0.995  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.705  -0.788  -0.064  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.334   0.456  -1.154  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.060  -0.594  -1.790  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.399   1.525  -0.297  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.976   0.783  -2.625  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.810  -0.902  -2.102  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3    5                                                  
CONECT    3    2    4   37                                                  
CONECT    4    3                                                            
CONECT    5    2    6   38                                                  
CONECT    6    5    7   39   40                                             
CONECT    7    6    8   41   42                                             
CONECT    8    7    9   10   43                                             
CONECT    9    8   44   45   46                                             
CONECT   10    8   11   19   47                                             
CONECT   11   10   12   48   49                                             
CONECT   12   11   13   50   51                                             
CONECT   13   12   14   15   19                                             
CONECT   14   13   52   53   54                                             
CONECT   15   13   16   32                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   55   56                                             
CONECT   18   17   19   57   58                                             
CONECT   19   18   20   10   13                                             
CONECT   20   19   59   60   61                                             
CONECT   21   16   22   23   30                                             
CONECT   22   21   62   63   64                                             
CONECT   23   21   24   65   66                                             
CONECT   24   23   25   67   68                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   30                                             
CONECT   28   27   69   70   71                                             
CONECT   29   27   72   73   74                                             
CONECT   30   27   31   21   75                                             
CONECT   31   30   32   76   77                                             
CONECT   32   31   33   15                                                  
CONECT   33   32                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
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
    7.3318    0.1044   -1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5067    0.8224   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8411    1.2564   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0148    1.8618    0.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4580    1.0478    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800    0.5843   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883   -0.3466    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2738   -1.0108    0.7322 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1024   -1.8744    1.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464   -0.2299    0.3028 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2584    0.3384   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232    0.3093   -1.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    0.2840   -0.3958 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2004    1.6466    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -0.0386   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527   -0.5642    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362   -1.3429    1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204   -0.9802    1.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882   -0.8163    0.3191 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6260   -2.0661   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5213   -0.3739    0.5838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2232   -1.7102    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8157    0.2520    1.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2633    0.6364    2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7080    1.4435    0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3035    2.4886    1.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4121    0.9498   -0.4293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5956    2.1561   -1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3829   -0.0874   -0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780    0.5690   -0.4914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5212    0.1416   -1.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283    0.2153   -1.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333    0.4853   -2.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9072   -0.8981   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152   -0.1107   -2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7247    0.6471   -2.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6746    1.0663   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6251    1.5688    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0821    0.1675   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4677    1.5300   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3827   -1.1518    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616    0.1781    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528   -1.8113   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525   -2.1826    2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550   -1.2826    2.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -2.8217    1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736    0.6912    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961   -0.2956   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506    1.3773   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    1.2213   -2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776   -0.5614   -2.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119    1.6539    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686    2.1978    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619    2.2743   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -2.4487    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -1.2728    2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.8267    2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197   -0.1010    2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193   -2.0380   -1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449   -2.1984   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100   -2.9848    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992   -2.5420    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473   -1.9674   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218   -1.8049    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105    1.1688    2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120   -0.4541    2.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9347   -0.2332    2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3219    1.2130    3.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6991    2.8286   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8115    1.8316   -2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4581    2.7419   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7052   -0.7878   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3338    0.4557   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0603   -0.5940   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3993    1.5249   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9759    0.7827   -2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100   -0.9022   -2.1017 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
  2  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 16 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  6
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 19 10  1  0
 30 21  1  0
 19 13  1  0
 32 15  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  6
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  1
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  1
 31 76  1  0
 31 77  1  0
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₃₀H₄₄O₃

Average Mass

452.6790 Da

Monoisotopic Mass

452.32905 Da

IUPAC Name

(2E,6R)-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]hept-2-enal

Traditional Name

(2E,6R)-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]hept-2-enal

CAS Registry Number

Not Available

SMILES

C[C@H](CC\C=C(/C)C=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O

InChI Identifier

InChI=1S/C30H44O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,18,20-21,24H,8,10-17H2,1-7H3/b19-9+/t20-,21-,24+,28-,29-,30+/m1/s1

InChI Key

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ganoderma lucidum	NPAtlas	12045343

Species Where Detected

Species Name	Source	Reference
Ganoderma pfeifferi	KNApSAcK Database	22123792

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	6.13	ALOGPS
logP	6.64	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	19.22	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	51.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	135.21 m³·mol⁻¹	ChemAxon
Polarizability	53.95 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA016849

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00033124

Chemspider ID

8519327

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

66593

Good Scents ID

Not Available

References

General References

Gao JJ, Min BS, Ahn EM, Nakamura N, Lee HK, Hattori M: New triterpene aldehydes, lucialdehydes A-C, from Ganoderma lucidum and their cytotoxicity against murine and human tumor cells. Chem Pharm Bull (Tokyo). 2002 Jun;50(6):837-40. doi: 10.1248/cpb.50.837. [PubMed:12045343 ]
Niedermeyer TH, Lindequist U, Mentel R, Gordes D, Schmidt E, Thurow K, Lalk M: Antiviral Terpenoid Constituents of Ganoderma pfeifferi. J Nat Prod. 2005 Dec;68(12):1728-31. doi: 10.1021/np0501886. [PubMed:16378363 ]

Showing NP-Card for Lucialdehyde B (NP0004194)

MOL for NP0004194 (Lucialdehyde B)

3D MOL for NP0004194 (Lucialdehyde B)

3D SDF for NP0004194 (Lucialdehyde B)

3D-SDF for NP0004194 (Lucialdehyde B)

PDB for NP0004194 (Lucialdehyde B)

3D PDB for NP0004194 (Lucialdehyde B)

SMILES for NP0004194 (Lucialdehyde B)

INCHI for NP0004194 (Lucialdehyde B)

Structure for NP0004194 (Lucialdehyde B)

3D Structure for NP0004194 (Lucialdehyde B)