NP-MRD: Showing NP-Card for ganoderic acid TR 1 (NP0039419)

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Record Information

Version

2.0

Created at

2021-06-20 21:51:26 UTC

Updated at

2021-06-30 00:12:45 UTC

NP-MRD ID

NP0039419

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ganoderic acid TR 1

Provided By

JEOL Database JEOL Logo

Description

ganoderic acid TR 1 is found in Ganoderma lucidum. ganoderic acid TR 1 was first documented in 2010 (Adams, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123513D          

 78 81  0  0  0  0            999 V2000
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   -1.3167   -3.9729   -7.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870   -2.9184   -6.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
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   -2.4320   -1.1775    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527   -2.6780    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161   -6.6327   -5.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  1
 25 26  1  1
 18 20  1  0
 12 13  1  6
 23 21  1  0
 30 31  1  1
 30 12  1  0
 12 10  1  0
 10  9  1  0
  8  9  1  0
  8 30  1  0
  8  6  1  0
  6  7  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
 23 24  1  0
  2  1  1  0
 21 18  1  0
  2 32  1  0
 18 17  1  0
 21 22  2  0
 25 24  1  0
 25 17  1  0
 25 27  1  0
 17 16  1  0
 16 15  1  0
 15 14  2  0
 27 14  1  0
 27 28  2  0
 14 12  1  0
 10 11  1  0
 30 29  1  0
 32 34  1  0
 29 28  1  0
 32 33  2  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 17 58  1  6
 16 56  1  0
 16 57  1  0
 15 55  1  0
 29 73  1  0
 29 74  1  0
 28 72  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 10 50  1  6
  9 48  1  0
  9 49  1  0
  8 47  1  6
  6 43  1  1
  7 44  1  0
  7 45  1  0
  7 46  1  0
  5 41  1  0
  5 42  1  0
  4 39  1  0
  4 40  1  0
  3 38  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 11 51  1  0
 34 78  1  0
M  END


  Mrv1652306202123513D          

 78 81  0  0  0  0            999 V2000
   -1.5691   -3.8303   -8.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167   -3.9729   -7.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870   -2.9184   -6.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795   -2.8721   -4.9846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3645   -2.7716   -4.1552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1615   -2.7855   -2.6159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6202   -4.1519   -2.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855   -1.6051   -2.1078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8334   -0.2166   -2.5693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5432    0.8029   -1.4429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7891    1.1311   -0.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    0.0713   -0.5183 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8741    0.2620   -1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185    0.5282    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    1.8102    1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    2.3498    2.6500 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9207    1.4357    3.3582 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4415    2.0238    4.7156 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3523    2.4366    5.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    3.2879    4.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508    0.9945    5.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902    1.3128    5.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740   -0.4335    5.4454 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4978   -0.9220    4.0564 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4177   -0.0536    3.3537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9400   -0.2690    4.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784   -0.4979    1.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605   -1.7720    1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207   -2.3088    0.0937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0745   -1.4071   -0.5747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4292   -1.6120    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745   -5.3538   -6.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706   -6.1619   -7.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822   -5.6964   -5.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653   -4.0685   -9.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715   -2.8127   -9.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702   -4.5062   -9.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639   -1.9518   -6.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739   -3.7284   -4.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522   -1.9898   -4.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085   -1.8636   -4.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316   -3.6031   -4.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -2.6871   -2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -4.2430   -2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298   -4.9646   -2.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921   -4.3239   -1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955   -1.7449   -2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073   -0.2564   -2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189    0.0808   -3.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400    1.7342   -1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480    1.2338    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675    1.3200   -1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.2936   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978   -0.0309   -2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    2.5546    0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062    2.4969    3.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402    3.3398    2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141    1.4231    2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503    1.5978    6.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036    2.8700    6.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203    3.1932    5.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    4.0995    4.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    3.0669    3.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    3.6803    5.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861   -1.0579    5.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   -0.5093    6.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582   -1.9599    4.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -0.9440    3.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -0.0882    5.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345    0.3643    3.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772   -1.3076    3.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367   -2.5338    2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138   -3.3203    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801   -2.4178   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800   -1.1831   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320   -1.1775    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527   -2.6780    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161   -6.6327   -5.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  1  0  0  0
 25 26  1  1  0  0  0
 18 20  1  0  0  0  0
 12 13  1  6  0  0  0
 23 21  1  0  0  0  0
 30 31  1  1  0  0  0
 30 12  1  0  0  0  0
 12 10  1  0  0  0  0
 10  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  2  0  0  0  0
 23 24  1  0  0  0  0
  2  1  1  0  0  0  0
 21 18  1  0  0  0  0
  2 32  1  0  0  0  0
 18 17  1  0  0  0  0
 21 22  2  0  0  0  0
 25 24  1  0  0  0  0
 25 17  1  0  0  0  0
 25 27  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  2  0  0  0  0
 27 14  1  0  0  0  0
 27 28  2  0  0  0  0
 14 12  1  0  0  0  0
 10 11  1  0  0  0  0
 30 29  1  0  0  0  0
 32 34  1  0  0  0  0
 29 28  1  0  0  0  0
 32 33  2  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
 17 58  1  6  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 15 55  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 28 72  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 10 50  1  6  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
  8 47  1  6  0  0  0
  6 43  1  1  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  3 38  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 11 51  1  0  0  0  0
 34 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039419

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(\[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]([H])(O[H])[C@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@@]4(C3=C([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O4/c1-18(9-8-10-19(2)26(33)34)22-17-25(32)30(7)21-11-12-23-27(3,4)24(31)14-15-28(23,5)20(21)13-16-29(22,30)6/h10-11,13,18,22-23,25,32H,8-9,12,14-17H2,1-7H3,(H,33,34)/b19-10-/t18-,22-,23+,25-,28-,29-,30-/m1/s1

> <INCHI_KEY>
SNZQBBATMLGADX-WPSZCIFRSA-N

> <FORMULA>
C30H44O4

> <MOLECULAR_WEIGHT>
468.678

> <EXACT_MASS>
468.323959897

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.383915892595894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,6R)-6-[(2S,7R,11R,12R,14R,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
6.50

> <JCHEM_LOGP>
5.869160102

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.63517857538888

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.656695723043127

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4353389034668148

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
138.07170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,6R)-6-[(2S,7R,11R,12R,14R,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
   -1.5691   -3.8303   -8.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167   -3.9729   -7.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870   -2.9184   -6.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795   -2.8721   -4.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -2.7716   -4.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615   -2.7855   -2.6159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6202   -4.1519   -2.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855   -1.6051   -2.1078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8334   -0.2166   -2.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432    0.8029   -1.4429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7891    1.1311   -0.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    0.0713   -0.5183 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8741    0.2620   -1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185    0.5282    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    1.8102    1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    2.3498    2.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207    1.4357    3.3582 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4415    2.0238    4.7156 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3523    2.4366    5.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    3.2879    4.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508    0.9945    5.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902    1.3128    5.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740   -0.4335    5.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -0.9220    4.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177   -0.0536    3.3537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9400   -0.2690    4.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784   -0.4979    1.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605   -1.7720    1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207   -2.3088    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   -1.4071   -0.5747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4292   -1.6120    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745   -5.3538   -6.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706   -6.1619   -7.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7921   -4.3239   -1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955   -1.7449   -2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073   -0.2564   -2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189    0.0808   -3.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400    1.7342   -1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480    1.2338    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675    1.3200   -1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.2936   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978   -0.0309   -2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    2.5546    0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062    2.4969    3.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402    3.3398    2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141    1.4231    2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503    1.5978    6.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036    2.8700    6.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203    3.1932    5.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    4.0995    4.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    3.0669    3.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    3.6803    5.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861   -1.0579    5.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   -0.5093    6.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582   -1.9599    4.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -0.9440    3.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -0.0882    5.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345    0.3643    3.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772   -1.3076    3.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367   -2.5338    2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138   -3.3203    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801   -2.4178   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800   -1.1831   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320   -1.1775    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527   -2.6780    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161   -6.6327   -5.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  1
 25 26  1  1
 18 20  1  0
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  8  9  1  0
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  2  1  1  0
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 21 22  2  0
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 10 50  1  6
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  6 43  1  1
  7 44  1  0
  7 45  1  0
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  5 41  1  0
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  4 39  1  0
  4 40  1  0
  3 38  1  0
  1 35  1  0
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  1 37  1  0
 11 51  1  0
 34 78  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.569  -3.830  -8.768  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.317  -3.973  -7.295  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.387  -2.918  -6.457  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.079  -2.872  -4.985  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.365  -2.772  -4.155  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.162  -2.785  -2.616  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.620  -4.152  -2.181  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.286  -1.605  -2.108  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.833  -0.217  -2.569  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.543   0.803  -1.443  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.789   1.131  -0.830  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.533   0.071  -0.518  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.874   0.262  -1.188  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.319   0.528   0.930  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.479   1.810   1.306  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.099   2.350   2.650  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.921   1.436   3.358  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.442   2.024   4.716  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.352   2.437   5.717  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.293   3.288   4.431  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.351   0.995   5.401  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.390   1.313   5.981  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.874  -0.434   5.445  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.498  -0.922   4.056  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.418  -0.054   3.354  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.940  -0.269   4.066  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.178  -0.498   1.878  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.361  -1.772   1.456  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.021  -2.309   0.094  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.075  -1.407  -0.575  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.429  -1.612   0.175  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.975  -5.354  -6.884  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.371  -6.162  -7.567  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.482  -5.696  -5.690  0.00  0.00           O+0
HETATM   35  H   UNK     0      -0.665  -4.069  -9.338  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.871  -2.813  -9.038  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.370  -4.506  -9.085  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.664  -1.952  -6.878  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.474  -3.728  -4.676  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.452  -1.990  -4.813  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.909  -1.864  -4.444  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.032  -3.603  -4.421  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.167  -2.687  -2.186  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.547  -4.243  -2.373  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.130  -4.965  -2.710  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.792  -4.324  -1.116  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.296  -1.745  -2.559  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.907  -0.256  -2.783  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.319   0.081  -3.490  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.140   1.734  -1.855  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.648   1.234   0.126  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.167   1.320  -1.163  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.668  -0.294  -0.679  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.898  -0.031  -2.242  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.821   2.555   0.590  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.006   2.497   3.244  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.340   3.340   2.489  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.814   1.423   2.708  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.250   1.598   6.064  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.804   2.870   6.619  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.320   3.193   5.301  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.695   4.099   4.006  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.112   3.067   3.736  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.749   3.680   5.348  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.686  -1.058   5.836  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.043  -0.509   6.152  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.158  -1.960   4.159  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.405  -0.944   3.436  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.894  -0.088   5.139  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.734   0.364   3.659  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.277  -1.308   3.953  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.737  -2.534   2.131  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.414  -3.320   0.235  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.880  -2.418  -0.520  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.280  -1.183  -0.362  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.432  -1.178   1.178  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.653  -2.678   0.294  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.216  -6.633  -5.587  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3    1   32                                                  
CONECT    3    4    2   38                                                  
CONECT    4    5    3   39   40                                             
CONECT    5    6    4   41   42                                             
CONECT    6    8    7    5   43                                             
CONECT    7    6   44   45   46                                             
CONECT    8    9   30    6   47                                             
CONECT    9   10    8   48   49                                             
CONECT   10   12    9   11   50                                             
CONECT   11   10   51                                                       
CONECT   12   13   30   10   14                                             
CONECT   13   12   52   53   54                                             
CONECT   14   15   27   12                                                  
CONECT   15   16   14   55                                                  
CONECT   16   17   15   56   57                                             
CONECT   17   18   25   16   58                                             
CONECT   18   19   20   21   17                                             
CONECT   19   18   59   60   61                                             
CONECT   20   18   62   63   64                                             
CONECT   21   23   18   22                                                  
CONECT   22   21                                                            
CONECT   23   21   24   65   66                                             
CONECT   24   23   25   67   68                                             
CONECT   25   26   24   17   27                                             
CONECT   26   25   69   70   71                                             
CONECT   27   25   14   28                                                  
CONECT   28   27   29   72                                                  
CONECT   29   30   28   73   74                                             
CONECT   30   31   12    8   29                                             
CONECT   31   30   75   76   77                                             
CONECT   32    2   34   33                                                  
CONECT   33   32                                                            
CONECT   34   32   78                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   34                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  162    0
END

RDKit          3D

78 81  0  0  0  0  0  0  0  0999 V2000
   -1.5691   -3.8303   -8.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167   -3.9729   -7.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870   -2.9184   -6.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795   -2.8721   -4.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -2.7716   -4.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615   -2.7855   -2.6159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6202   -4.1519   -2.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855   -1.6051   -2.1078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8334   -0.2166   -2.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432    0.8029   -1.4429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7891    1.1311   -0.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    0.0713   -0.5183 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8741    0.2620   -1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185    0.5282    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    1.8102    1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    2.3498    2.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207    1.4357    3.3582 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4415    2.0238    4.7156 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3523    2.4366    5.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    3.2879    4.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508    0.9945    5.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902    1.3128    5.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740   -0.4335    5.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -0.9220    4.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₄O₄

Average Mass

468.6780 Da

Monoisotopic Mass

468.32396 Da

IUPAC Name

(2Z,6R)-6-[(2S,7R,11R,12R,14R,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

Traditional Name

(2Z,6R)-6-[(2S,7R,11R,12R,14R,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C(=C(\[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]([H])(O[H])[C@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@@]4(C3=C([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C30H44O4/c1-18(9-8-10-19(2)26(33)34)22-17-25(32)30(7)21-11-12-23-27(3,4)24(31)14-15-28(23,5)20(21)13-16-29(22,30)6/h10-11,13,18,22-23,25,32H,8-9,12,14-17H2,1-7H3,(H,33,34)/b19-10-/t18-,22-,23+,25-,28-,29-,30-/m1/s1

InChI Key

SNZQBBATMLGADX-WPSZCIFRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ganoderma lucidum	JEOL database	Adams, M., et al, J. Nat. Prod. 73, 897 (2010)

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	6.5	ALOGPS
logP	5.87	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.66	ChemAxon
pKa (Strongest Basic)	-0.44	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	138.07 m³·mol⁻¹	ChemAxon
Polarizability	55.38 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

Not Available

References

General References

Adams, M., et al. (2010). Adams, M., et al, J. Nat. Prod. 73, 897 (2010). J. Nat. Prod..

Showing NP-Card for ganoderic acid TR 1 (NP0039419)

MOL for NP0039419 (ganoderic acid TR 1)

3D MOL for NP0039419 (ganoderic acid TR 1)

3D SDF for NP0039419 (ganoderic acid TR 1)

3D-SDF for NP0039419 (ganoderic acid TR 1)

PDB for NP0039419 (ganoderic acid TR 1)

3D PDB for NP0039419 (ganoderic acid TR 1)

SMILES for NP0039419 (ganoderic acid TR 1)

INCHI for NP0039419 (ganoderic acid TR 1)

Structure for NP0039419 (ganoderic acid TR 1)

3D Structure for NP0039419 (ganoderic acid TR 1)